----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:04:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 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 2.985424369784729 1.723635563540479 5.209160313333328 b -2.985424369784723 1.723635563540479 5.209160313333328 c 0.000000000000003 -3.447271127080962 5.209160313333328 Atomic positions (fractional): *1 Ir 0.64766298746002 0.64766298746002 0.64766298746002 192.217 2 Ir 0.85233701253998 0.85233701253998 0.85233701253998 192.217 3 Ir 0.14766298746002 0.14766298746002 0.14766298746002 192.217 4 Ir 0.35233701253998 0.35233701253998 0.35233701253998 192.217 *5 S 0.25000000000000 0.95390879209071 0.54609120790929 32.065 6 S 0.95390879209071 0.54609120790929 0.25000000000000 32.065 7 S 0.54609120790929 0.25000000000000 0.95390879209071 32.065 8 S 0.45390879209071 0.75000000000000 0.04609120790929 32.065 9 S 0.04609120790929 0.45390879209071 0.75000000000000 32.065 10 S 0.75000000000000 0.04609120790929 0.45390879209071 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.970848739569452 0.000000000000000 0.000000000000000 b -2.985424369784726 5.170906690621441 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627480940000000 Atomic positions (fractional): *1 Ir 0.33333333333333 0.66666666666667 0.31432965412669 192.217 > 1 2 Ir 0.66666666666667 0.33333333333333 0.18567034587331 192.217 > 2 3 Ir 0.00000000000000 0.00000000000000 0.14766298746002 192.217 > 3 4 Ir 0.33333333333333 0.66666666666667 0.01900367920664 192.217 > 4 5 Ir 0.00000000000000 0.00000000000000 0.64766298746002 192.217 > 1 6 Ir 0.33333333333333 0.66666666666667 0.51900367920664 192.217 > 2 7 Ir 0.66666666666667 0.33333333333333 0.48099632079336 192.217 > 3 8 Ir 0.00000000000000 0.00000000000000 0.35233701253998 192.217 > 4 9 Ir 0.66666666666667 0.33333333333333 0.98099632079336 192.217 > 1 10 Ir 0.00000000000000 0.00000000000000 0.85233701253998 192.217 > 2 11 Ir 0.33333333333333 0.66666666666667 0.81432965412669 192.217 > 3 12 Ir 0.66666666666667 0.33333333333333 0.68567034587331 192.217 > 4 *13 S 0.00000000000000 0.70390879209071 0.25000000000000 32.065 > 5 14 S 0.70390879209071 0.00000000000000 0.25000000000000 32.065 > 6 15 S 0.29609120790929 0.29609120790929 0.25000000000000 32.065 > 7 16 S 0.37057545875738 0.03724212542404 0.08333333333333 32.065 > 8 17 S 0.96275787457596 0.33333333333333 0.08333333333333 32.065 > 9 18 S 0.66666666666667 0.62942454124262 0.08333333333333 32.065 > 10 19 S 0.66666666666667 0.03724212542404 0.58333333333333 32.065 > 5 20 S 0.37057545875738 0.33333333333333 0.58333333333333 32.065 > 6 21 S 0.96275787457596 0.62942454124262 0.58333333333333 32.065 > 7 22 S 0.03724212542404 0.37057545875738 0.41666666666667 32.065 > 8 23 S 0.62942454124262 0.66666666666667 0.41666666666667 32.065 > 9 24 S 0.33333333333333 0.96275787457596 0.41666666666667 32.065 > 10 25 S 0.33333333333333 0.37057545875738 0.91666666666667 32.065 > 5 26 S 0.03724212542404 0.66666666666667 0.91666666666667 32.065 > 6 27 S 0.62942454124262 0.96275787457596 0.91666666666667 32.065 > 7 28 S 0.70390879209071 0.70390879209071 0.75000000000000 32.065 > 8 29 S 0.29609120790929 0.00000000000000 0.75000000000000 32.065 > 9 30 S 0.00000000000000 0.29609120790929 0.75000000000000 32.065 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.941697479138904 0.000000000000000 0.000000000000000 b -5.970848739569452 10.341813381242883 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627480940000000 Atomic positions (fractional): *1 Ir 0.16666666666667 0.33333333333333 0.31432965412669 192.217 > 1 2 Ir 0.66666666666667 0.33333333333333 0.31432965412669 192.217 > 1 3 Ir 0.16666666666667 0.83333333333333 0.31432965412669 192.217 > 1 4 Ir 0.66666666666667 0.83333333333333 0.31432965412669 192.217 > 1 5 Ir 0.33333333333333 0.16666666666667 0.18567034587331 192.217 > 2 6 Ir 0.83333333333333 0.16666666666667 0.18567034587331 192.217 > 2 7 Ir 0.33333333333333 0.66666666666667 0.18567034587331 192.217 > 2 8 Ir 0.83333333333333 0.66666666666667 0.18567034587331 192.217 > 2 9 Ir 0.00000000000000 0.00000000000000 0.14766298746002 192.217 > 3 10 Ir 0.50000000000000 0.00000000000000 0.14766298746002 192.217 > 3 11 Ir 0.00000000000000 0.50000000000000 0.14766298746002 192.217 > 3 12 Ir 0.50000000000000 0.50000000000000 0.14766298746002 192.217 > 3 13 Ir 0.16666666666667 0.33333333333333 0.01900367920664 192.217 > 4 14 Ir 0.66666666666667 0.33333333333333 0.01900367920664 192.217 > 4 15 Ir 0.16666666666667 0.83333333333333 0.01900367920664 192.217 > 4 16 Ir 0.66666666666667 0.83333333333333 0.01900367920664 192.217 > 4 17 Ir 0.00000000000000 0.00000000000000 0.64766298746002 192.217 > 1 18 Ir 0.50000000000000 0.00000000000000 0.64766298746002 192.217 > 1 19 Ir 0.00000000000000 0.50000000000000 0.64766298746002 192.217 > 1 20 Ir 0.50000000000000 0.50000000000000 0.64766298746002 192.217 > 1 21 Ir 0.16666666666667 0.33333333333333 0.51900367920664 192.217 > 2 22 Ir 0.66666666666667 0.33333333333333 0.51900367920664 192.217 > 2 23 Ir 0.16666666666667 0.83333333333333 0.51900367920664 192.217 > 2 24 Ir 0.66666666666667 0.83333333333333 0.51900367920664 192.217 > 2 25 Ir 0.33333333333333 0.16666666666667 0.48099632079336 192.217 > 3 26 Ir 0.83333333333333 0.16666666666667 0.48099632079336 192.217 > 3 27 Ir 0.33333333333333 0.66666666666667 0.48099632079336 192.217 > 3 28 Ir 0.83333333333333 0.66666666666667 0.48099632079336 192.217 > 3 29 Ir 0.00000000000000 0.00000000000000 0.35233701253998 192.217 > 4 30 Ir 0.50000000000000 0.00000000000000 0.35233701253998 192.217 > 4 31 Ir 0.00000000000000 0.50000000000000 0.35233701253998 192.217 > 4 32 Ir 0.50000000000000 0.50000000000000 0.35233701253998 192.217 > 4 33 Ir 0.33333333333333 0.16666666666667 0.98099632079336 192.217 > 1 34 Ir 0.83333333333333 0.16666666666667 0.98099632079336 192.217 > 1 35 Ir 0.33333333333333 0.66666666666667 0.98099632079336 192.217 > 1 36 Ir 0.83333333333333 0.66666666666667 0.98099632079336 192.217 > 1 37 Ir 0.00000000000000 0.00000000000000 0.85233701253998 192.217 > 2 38 Ir 0.50000000000000 0.00000000000000 0.85233701253998 192.217 > 2 39 Ir 0.00000000000000 0.50000000000000 0.85233701253998 192.217 > 2 40 Ir 0.50000000000000 0.50000000000000 0.85233701253998 192.217 > 2 41 Ir 0.16666666666667 0.33333333333333 0.81432965412669 192.217 > 3 42 Ir 0.66666666666667 0.33333333333333 0.81432965412669 192.217 > 3 43 Ir 0.16666666666667 0.83333333333333 0.81432965412669 192.217 > 3 44 Ir 0.66666666666667 0.83333333333333 0.81432965412669 192.217 > 3 45 Ir 0.33333333333333 0.16666666666667 0.68567034587331 192.217 > 4 46 Ir 0.83333333333333 0.16666666666667 0.68567034587331 192.217 > 4 47 Ir 0.33333333333333 0.66666666666667 0.68567034587331 192.217 > 4 48 Ir 0.83333333333333 0.66666666666667 0.68567034587331 192.217 > 4 *49 S 0.00000000000000 0.35195439604535 0.25000000000000 32.065 > 5 50 S 0.50000000000000 0.35195439604535 0.25000000000000 32.065 > 5 51 S 0.00000000000000 0.85195439604535 0.25000000000000 32.065 > 5 52 S 0.50000000000000 0.85195439604535 0.25000000000000 32.065 > 5 53 S 0.35195439604535 0.00000000000000 0.25000000000000 32.065 > 6 54 S 0.85195439604535 0.00000000000000 0.25000000000000 32.065 > 6 55 S 0.35195439604535 0.50000000000000 0.25000000000000 32.065 > 6 56 S 0.85195439604535 0.50000000000000 0.25000000000000 32.065 > 6 57 S 0.14804560395465 0.14804560395465 0.25000000000000 32.065 > 7 58 S 0.64804560395465 0.14804560395465 0.25000000000000 32.065 > 7 59 S 0.14804560395465 0.64804560395465 0.25000000000000 32.065 > 7 60 S 0.64804560395465 0.64804560395465 0.25000000000000 32.065 > 7 61 S 0.18528772937869 0.01862106271202 0.08333333333333 32.065 > 8 62 S 0.68528772937869 0.01862106271202 0.08333333333333 32.065 > 8 63 S 0.18528772937869 0.51862106271202 0.08333333333333 32.065 > 8 64 S 0.68528772937869 0.51862106271202 0.08333333333333 32.065 > 8 65 S 0.48137893728798 0.16666666666667 0.08333333333333 32.065 > 9 66 S 0.98137893728798 0.16666666666667 0.08333333333333 32.065 > 9 67 S 0.48137893728798 0.66666666666667 0.08333333333333 32.065 > 9 68 S 0.98137893728798 0.66666666666667 0.08333333333333 32.065 > 9 69 S 0.33333333333333 0.31471227062131 0.08333333333333 32.065 > 10 70 S 0.83333333333333 0.31471227062131 0.08333333333333 32.065 > 10 71 S 0.33333333333333 0.81471227062131 0.08333333333333 32.065 > 10 72 S 0.83333333333333 0.81471227062131 0.08333333333333 32.065 > 10 73 S 0.33333333333333 0.01862106271202 0.58333333333333 32.065 > 5 74 S 0.83333333333333 0.01862106271202 0.58333333333333 32.065 > 5 75 S 0.33333333333333 0.51862106271202 0.58333333333333 32.065 > 5 76 S 0.83333333333333 0.51862106271202 0.58333333333333 32.065 > 5 77 S 0.18528772937869 0.16666666666667 0.58333333333333 32.065 > 6 78 S 0.68528772937869 0.16666666666667 0.58333333333333 32.065 > 6 79 S 0.18528772937869 0.66666666666667 0.58333333333333 32.065 > 6 80 S 0.68528772937869 0.66666666666667 0.58333333333333 32.065 > 6 81 S 0.48137893728798 0.31471227062131 0.58333333333333 32.065 > 7 82 S 0.98137893728798 0.31471227062131 0.58333333333333 32.065 > 7 83 S 0.48137893728798 0.81471227062131 0.58333333333333 32.065 > 7 84 S 0.98137893728798 0.81471227062131 0.58333333333333 32.065 > 7 85 S 0.01862106271202 0.18528772937869 0.41666666666667 32.065 > 8 86 S 0.51862106271202 0.18528772937869 0.41666666666667 32.065 > 8 87 S 0.01862106271202 0.68528772937869 0.41666666666667 32.065 > 8 88 S 0.51862106271202 0.68528772937869 0.41666666666667 32.065 > 8 89 S 0.31471227062131 0.33333333333333 0.41666666666667 32.065 > 9 90 S 0.81471227062131 0.33333333333333 0.41666666666667 32.065 > 9 91 S 0.31471227062131 0.83333333333333 0.41666666666667 32.065 > 9 92 S 0.81471227062131 0.83333333333333 0.41666666666667 32.065 > 9 93 S 0.16666666666667 0.48137893728798 0.41666666666667 32.065 > 10 94 S 0.66666666666667 0.48137893728798 0.41666666666667 32.065 > 10 95 S 0.16666666666667 0.98137893728798 0.41666666666667 32.065 > 10 96 S 0.66666666666667 0.98137893728798 0.41666666666667 32.065 > 10 97 S 0.16666666666667 0.18528772937869 0.91666666666667 32.065 > 5 98 S 0.66666666666667 0.18528772937869 0.91666666666667 32.065 > 5 99 S 0.16666666666667 0.68528772937869 0.91666666666667 32.065 > 5 100 S 0.66666666666667 0.68528772937869 0.91666666666667 32.065 > 5 101 S 0.01862106271202 0.33333333333333 0.91666666666667 32.065 > 6 102 S 0.51862106271202 0.33333333333333 0.91666666666667 32.065 > 6 103 S 0.01862106271202 0.83333333333333 0.91666666666667 32.065 > 6 104 S 0.51862106271202 0.83333333333333 0.91666666666667 32.065 > 6 105 S 0.31471227062131 0.48137893728798 0.91666666666667 32.065 > 7 106 S 0.81471227062131 0.48137893728798 0.91666666666667 32.065 > 7 107 S 0.31471227062131 0.98137893728798 0.91666666666667 32.065 > 7 108 S 0.81471227062131 0.98137893728798 0.91666666666667 32.065 > 7 109 S 0.35195439604535 0.35195439604535 0.75000000000000 32.065 > 8 110 S 0.85195439604535 0.35195439604535 0.75000000000000 32.065 > 8 111 S 0.35195439604535 0.85195439604535 0.75000000000000 32.065 > 8 112 S 0.85195439604535 0.85195439604535 0.75000000000000 32.065 > 8 113 S 0.14804560395465 0.00000000000000 0.75000000000000 32.065 > 9 114 S 0.64804560395465 0.00000000000000 0.75000000000000 32.065 > 9 115 S 0.14804560395465 0.50000000000000 0.75000000000000 32.065 > 9 116 S 0.64804560395465 0.50000000000000 0.75000000000000 32.065 > 9 117 S 0.00000000000000 0.14804560395465 0.75000000000000 32.065 > 10 118 S 0.50000000000000 0.14804560395465 0.75000000000000 32.065 > 10 119 S 0.00000000000000 0.64804560395465 0.75000000000000 32.065 > 10 120 S 0.50000000000000 0.64804560395465 0.75000000000000 32.065 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.5827655 -0.0000000 0.0000000 -0.0000000 18.5827655 0.0000000 0.0000000 0.0000000 19.2162407 -------------------------- Born effective charges -------------------------- 1 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 2 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 3 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 4 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 5 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 6 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 7 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 8 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 9 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 10 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 ---------------------------------------------------------------------------- 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): 0.012 Solver_block: 100 / 160 - Time: 0.438 Solver_block: 160 / 160 - Time: 0.301 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.755 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-09 04:04:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:04:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 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 2.985424369784729 1.723635563540479 5.209160313333328 b -2.985424369784723 1.723635563540479 5.209160313333328 c 0.000000000000003 -3.447271127080962 5.209160313333328 Atomic positions (fractional): 1 Ir 0.64766298746002 0.64766298746002 0.64766298746002 192.217 2 Ir 0.85233701253998 0.85233701253998 0.85233701253998 192.217 3 Ir 0.14766298746002 0.14766298746002 0.14766298746002 192.217 4 Ir 0.35233701253998 0.35233701253998 0.35233701253998 192.217 5 S 0.25000000000000 0.95390879209071 0.54609120790929 32.065 6 S 0.95390879209071 0.54609120790929 0.25000000000000 32.065 7 S 0.54609120790929 0.25000000000000 0.95390879209071 32.065 8 S 0.45390879209071 0.75000000000000 0.04609120790929 32.065 9 S 0.04609120790929 0.45390879209071 0.75000000000000 32.065 10 S 0.75000000000000 0.04609120790929 0.45390879209071 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.941697479138904 0.000000000000000 0.000000000000000 b -5.970848739569452 10.341813381242883 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627480940000000 Atomic positions (fractional): 1 Ir 0.16666666666667 0.33333333333333 0.31432965412669 192.217 > 1 2 Ir 0.66666666666667 0.33333333333333 0.31432965412669 192.217 > 1 3 Ir 0.16666666666667 0.83333333333333 0.31432965412669 192.217 > 1 4 Ir 0.66666666666667 0.83333333333333 0.31432965412669 192.217 > 1 5 Ir 0.33333333333333 0.16666666666667 0.18567034587331 192.217 > 5 6 Ir 0.83333333333333 0.16666666666667 0.18567034587331 192.217 > 5 7 Ir 0.33333333333333 0.66666666666667 0.18567034587331 192.217 > 5 8 Ir 0.83333333333333 0.66666666666667 0.18567034587331 192.217 > 5 9 Ir 0.00000000000000 0.00000000000000 0.14766298746002 192.217 > 9 10 Ir 0.50000000000000 0.00000000000000 0.14766298746002 192.217 > 9 11 Ir 0.00000000000000 0.50000000000000 0.14766298746002 192.217 > 9 12 Ir 0.50000000000000 0.50000000000000 0.14766298746002 192.217 > 9 13 Ir 0.16666666666667 0.33333333333333 0.01900367920664 192.217 > 13 14 Ir 0.66666666666667 0.33333333333333 0.01900367920664 192.217 > 13 15 Ir 0.16666666666667 0.83333333333333 0.01900367920664 192.217 > 13 16 Ir 0.66666666666667 0.83333333333333 0.01900367920664 192.217 > 13 17 Ir 0.00000000000000 0.00000000000000 0.64766298746002 192.217 > 1 18 Ir 0.50000000000000 0.00000000000000 0.64766298746002 192.217 > 1 19 Ir 0.00000000000000 0.50000000000000 0.64766298746002 192.217 > 1 20 Ir 0.50000000000000 0.50000000000000 0.64766298746002 192.217 > 1 21 Ir 0.16666666666667 0.33333333333333 0.51900367920664 192.217 > 5 22 Ir 0.66666666666667 0.33333333333333 0.51900367920664 192.217 > 5 23 Ir 0.16666666666667 0.83333333333333 0.51900367920664 192.217 > 5 24 Ir 0.66666666666667 0.83333333333333 0.51900367920664 192.217 > 5 25 Ir 0.33333333333333 0.16666666666667 0.48099632079336 192.217 > 9 26 Ir 0.83333333333333 0.16666666666667 0.48099632079336 192.217 > 9 27 Ir 0.33333333333333 0.66666666666667 0.48099632079336 192.217 > 9 28 Ir 0.83333333333333 0.66666666666667 0.48099632079336 192.217 > 9 29 Ir 0.00000000000000 0.00000000000000 0.35233701253998 192.217 > 13 30 Ir 0.50000000000000 0.00000000000000 0.35233701253998 192.217 > 13 31 Ir 0.00000000000000 0.50000000000000 0.35233701253998 192.217 > 13 32 Ir 0.50000000000000 0.50000000000000 0.35233701253998 192.217 > 13 33 Ir 0.33333333333333 0.16666666666667 0.98099632079336 192.217 > 1 34 Ir 0.83333333333333 0.16666666666667 0.98099632079336 192.217 > 1 35 Ir 0.33333333333333 0.66666666666667 0.98099632079336 192.217 > 1 36 Ir 0.83333333333333 0.66666666666667 0.98099632079336 192.217 > 1 37 Ir 0.00000000000000 0.00000000000000 0.85233701253998 192.217 > 5 38 Ir 0.50000000000000 0.00000000000000 0.85233701253998 192.217 > 5 39 Ir 0.00000000000000 0.50000000000000 0.85233701253998 192.217 > 5 40 Ir 0.50000000000000 0.50000000000000 0.85233701253998 192.217 > 5 41 Ir 0.16666666666667 0.33333333333333 0.81432965412669 192.217 > 9 42 Ir 0.66666666666667 0.33333333333333 0.81432965412669 192.217 > 9 43 Ir 0.16666666666667 0.83333333333333 0.81432965412669 192.217 > 9 44 Ir 0.66666666666667 0.83333333333333 0.81432965412669 192.217 > 9 45 Ir 0.33333333333333 0.16666666666667 0.68567034587331 192.217 > 13 46 Ir 0.83333333333333 0.16666666666667 0.68567034587331 192.217 > 13 47 Ir 0.33333333333333 0.66666666666667 0.68567034587331 192.217 > 13 48 Ir 0.83333333333333 0.66666666666667 0.68567034587331 192.217 > 13 49 S 0.00000000000000 0.35195439604535 0.25000000000000 32.065 > 49 50 S 0.50000000000000 0.35195439604535 0.25000000000000 32.065 > 49 51 S 0.00000000000000 0.85195439604535 0.25000000000000 32.065 > 49 52 S 0.50000000000000 0.85195439604535 0.25000000000000 32.065 > 49 53 S 0.35195439604535 0.00000000000000 0.25000000000000 32.065 > 53 54 S 0.85195439604535 0.00000000000000 0.25000000000000 32.065 > 53 55 S 0.35195439604535 0.50000000000000 0.25000000000000 32.065 > 53 56 S 0.85195439604535 0.50000000000000 0.25000000000000 32.065 > 53 57 S 0.14804560395465 0.14804560395465 0.25000000000000 32.065 > 57 58 S 0.64804560395465 0.14804560395465 0.25000000000000 32.065 > 57 59 S 0.14804560395465 0.64804560395465 0.25000000000000 32.065 > 57 60 S 0.64804560395465 0.64804560395465 0.25000000000000 32.065 > 57 61 S 0.18528772937869 0.01862106271202 0.08333333333333 32.065 > 61 62 S 0.68528772937869 0.01862106271202 0.08333333333333 32.065 > 61 63 S 0.18528772937869 0.51862106271202 0.08333333333333 32.065 > 61 64 S 0.68528772937869 0.51862106271202 0.08333333333333 32.065 > 61 65 S 0.48137893728798 0.16666666666667 0.08333333333333 32.065 > 65 66 S 0.98137893728798 0.16666666666667 0.08333333333333 32.065 > 65 67 S 0.48137893728798 0.66666666666667 0.08333333333333 32.065 > 65 68 S 0.98137893728798 0.66666666666667 0.08333333333333 32.065 > 65 69 S 0.33333333333333 0.31471227062131 0.08333333333333 32.065 > 69 70 S 0.83333333333333 0.31471227062131 0.08333333333333 32.065 > 69 71 S 0.33333333333333 0.81471227062131 0.08333333333333 32.065 > 69 72 S 0.83333333333333 0.81471227062131 0.08333333333333 32.065 > 69 73 S 0.33333333333333 0.01862106271202 0.58333333333333 32.065 > 49 74 S 0.83333333333333 0.01862106271202 0.58333333333333 32.065 > 49 75 S 0.33333333333333 0.51862106271202 0.58333333333333 32.065 > 49 76 S 0.83333333333333 0.51862106271202 0.58333333333333 32.065 > 49 77 S 0.18528772937869 0.16666666666667 0.58333333333333 32.065 > 53 78 S 0.68528772937869 0.16666666666667 0.58333333333333 32.065 > 53 79 S 0.18528772937869 0.66666666666667 0.58333333333333 32.065 > 53 80 S 0.68528772937869 0.66666666666667 0.58333333333333 32.065 > 53 81 S 0.48137893728798 0.31471227062131 0.58333333333333 32.065 > 57 82 S 0.98137893728798 0.31471227062131 0.58333333333333 32.065 > 57 83 S 0.48137893728798 0.81471227062131 0.58333333333333 32.065 > 57 84 S 0.98137893728798 0.81471227062131 0.58333333333333 32.065 > 57 85 S 0.01862106271202 0.18528772937869 0.41666666666667 32.065 > 61 86 S 0.51862106271202 0.18528772937869 0.41666666666667 32.065 > 61 87 S 0.01862106271202 0.68528772937869 0.41666666666667 32.065 > 61 88 S 0.51862106271202 0.68528772937869 0.41666666666667 32.065 > 61 89 S 0.31471227062131 0.33333333333333 0.41666666666667 32.065 > 65 90 S 0.81471227062131 0.33333333333333 0.41666666666667 32.065 > 65 91 S 0.31471227062131 0.83333333333333 0.41666666666667 32.065 > 65 92 S 0.81471227062131 0.83333333333333 0.41666666666667 32.065 > 65 93 S 0.16666666666667 0.48137893728798 0.41666666666667 32.065 > 69 94 S 0.66666666666667 0.48137893728798 0.41666666666667 32.065 > 69 95 S 0.16666666666667 0.98137893728798 0.41666666666667 32.065 > 69 96 S 0.66666666666667 0.98137893728798 0.41666666666667 32.065 > 69 97 S 0.16666666666667 0.18528772937869 0.91666666666667 32.065 > 49 98 S 0.66666666666667 0.18528772937869 0.91666666666667 32.065 > 49 99 S 0.16666666666667 0.68528772937869 0.91666666666667 32.065 > 49 100 S 0.66666666666667 0.68528772937869 0.91666666666667 32.065 > 49 101 S 0.01862106271202 0.33333333333333 0.91666666666667 32.065 > 53 102 S 0.51862106271202 0.33333333333333 0.91666666666667 32.065 > 53 103 S 0.01862106271202 0.83333333333333 0.91666666666667 32.065 > 53 104 S 0.51862106271202 0.83333333333333 0.91666666666667 32.065 > 53 105 S 0.31471227062131 0.48137893728798 0.91666666666667 32.065 > 57 106 S 0.81471227062131 0.48137893728798 0.91666666666667 32.065 > 57 107 S 0.31471227062131 0.98137893728798 0.91666666666667 32.065 > 57 108 S 0.81471227062131 0.98137893728798 0.91666666666667 32.065 > 57 109 S 0.35195439604535 0.35195439604535 0.75000000000000 32.065 > 61 110 S 0.85195439604535 0.35195439604535 0.75000000000000 32.065 > 61 111 S 0.35195439604535 0.85195439604535 0.75000000000000 32.065 > 61 112 S 0.85195439604535 0.85195439604535 0.75000000000000 32.065 > 61 113 S 0.14804560395465 0.00000000000000 0.75000000000000 32.065 > 65 114 S 0.64804560395465 0.00000000000000 0.75000000000000 32.065 > 65 115 S 0.14804560395465 0.50000000000000 0.75000000000000 32.065 > 65 116 S 0.64804560395465 0.50000000000000 0.75000000000000 32.065 > 65 117 S 0.00000000000000 0.14804560395465 0.75000000000000 32.065 > 69 118 S 0.50000000000000 0.14804560395465 0.75000000000000 32.065 > 69 119 S 0.00000000000000 0.64804560395465 0.75000000000000 32.065 > 69 120 S 0.50000000000000 0.64804560395465 0.75000000000000 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.5827655 -0.0000000 0.0000000 -0.0000000 18.5827655 0.0000000 0.0000000 0.0000000 19.2162407 -------------------------- Born effective charges -------------------------- 1 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 2 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 3 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 4 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 5 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 6 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 7 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 8 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 9 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 10 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 ---------------------------------------------------------------------------- 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (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 2026-01-09 04:05:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:05:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 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 2.985424369784729 1.723635563540479 5.209160313333328 b -2.985424369784723 1.723635563540479 5.209160313333328 c 0.000000000000003 -3.447271127080962 5.209160313333328 Atomic positions (fractional): 1 Ir 0.64766298746002 0.64766298746002 0.64766298746002 192.217 2 Ir 0.85233701253998 0.85233701253998 0.85233701253998 192.217 3 Ir 0.14766298746002 0.14766298746002 0.14766298746002 192.217 4 Ir 0.35233701253998 0.35233701253998 0.35233701253998 192.217 5 S 0.25000000000000 0.95390879209071 0.54609120790929 32.065 6 S 0.95390879209071 0.54609120790929 0.25000000000000 32.065 7 S 0.54609120790929 0.25000000000000 0.95390879209071 32.065 8 S 0.45390879209071 0.75000000000000 0.04609120790929 32.065 9 S 0.04609120790929 0.45390879209071 0.75000000000000 32.065 10 S 0.75000000000000 0.04609120790929 0.45390879209071 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.941697479138904 0.000000000000000 0.000000000000000 b -5.970848739569452 10.341813381242883 0.000000000000000 c 0.000000000000000 0.000000000000000 15.627480940000000 Atomic positions (fractional): 1 Ir 0.16666666666667 0.33333333333333 0.31432965412669 192.217 > 1 2 Ir 0.66666666666667 0.33333333333333 0.31432965412669 192.217 > 1 3 Ir 0.16666666666667 0.83333333333333 0.31432965412669 192.217 > 1 4 Ir 0.66666666666667 0.83333333333333 0.31432965412669 192.217 > 1 5 Ir 0.33333333333333 0.16666666666667 0.18567034587331 192.217 > 5 6 Ir 0.83333333333333 0.16666666666667 0.18567034587331 192.217 > 5 7 Ir 0.33333333333333 0.66666666666667 0.18567034587331 192.217 > 5 8 Ir 0.83333333333333 0.66666666666667 0.18567034587331 192.217 > 5 9 Ir 0.00000000000000 0.00000000000000 0.14766298746002 192.217 > 9 10 Ir 0.50000000000000 0.00000000000000 0.14766298746002 192.217 > 9 11 Ir 0.00000000000000 0.50000000000000 0.14766298746002 192.217 > 9 12 Ir 0.50000000000000 0.50000000000000 0.14766298746002 192.217 > 9 13 Ir 0.16666666666667 0.33333333333333 0.01900367920664 192.217 > 13 14 Ir 0.66666666666667 0.33333333333333 0.01900367920664 192.217 > 13 15 Ir 0.16666666666667 0.83333333333333 0.01900367920664 192.217 > 13 16 Ir 0.66666666666667 0.83333333333333 0.01900367920664 192.217 > 13 17 Ir 0.00000000000000 0.00000000000000 0.64766298746002 192.217 > 1 18 Ir 0.50000000000000 0.00000000000000 0.64766298746002 192.217 > 1 19 Ir 0.00000000000000 0.50000000000000 0.64766298746002 192.217 > 1 20 Ir 0.50000000000000 0.50000000000000 0.64766298746002 192.217 > 1 21 Ir 0.16666666666667 0.33333333333333 0.51900367920664 192.217 > 5 22 Ir 0.66666666666667 0.33333333333333 0.51900367920664 192.217 > 5 23 Ir 0.16666666666667 0.83333333333333 0.51900367920664 192.217 > 5 24 Ir 0.66666666666667 0.83333333333333 0.51900367920664 192.217 > 5 25 Ir 0.33333333333333 0.16666666666667 0.48099632079336 192.217 > 9 26 Ir 0.83333333333333 0.16666666666667 0.48099632079336 192.217 > 9 27 Ir 0.33333333333333 0.66666666666667 0.48099632079336 192.217 > 9 28 Ir 0.83333333333333 0.66666666666667 0.48099632079336 192.217 > 9 29 Ir 0.00000000000000 0.00000000000000 0.35233701253998 192.217 > 13 30 Ir 0.50000000000000 0.00000000000000 0.35233701253998 192.217 > 13 31 Ir 0.00000000000000 0.50000000000000 0.35233701253998 192.217 > 13 32 Ir 0.50000000000000 0.50000000000000 0.35233701253998 192.217 > 13 33 Ir 0.33333333333333 0.16666666666667 0.98099632079336 192.217 > 1 34 Ir 0.83333333333333 0.16666666666667 0.98099632079336 192.217 > 1 35 Ir 0.33333333333333 0.66666666666667 0.98099632079336 192.217 > 1 36 Ir 0.83333333333333 0.66666666666667 0.98099632079336 192.217 > 1 37 Ir 0.00000000000000 0.00000000000000 0.85233701253998 192.217 > 5 38 Ir 0.50000000000000 0.00000000000000 0.85233701253998 192.217 > 5 39 Ir 0.00000000000000 0.50000000000000 0.85233701253998 192.217 > 5 40 Ir 0.50000000000000 0.50000000000000 0.85233701253998 192.217 > 5 41 Ir 0.16666666666667 0.33333333333333 0.81432965412669 192.217 > 9 42 Ir 0.66666666666667 0.33333333333333 0.81432965412669 192.217 > 9 43 Ir 0.16666666666667 0.83333333333333 0.81432965412669 192.217 > 9 44 Ir 0.66666666666667 0.83333333333333 0.81432965412669 192.217 > 9 45 Ir 0.33333333333333 0.16666666666667 0.68567034587331 192.217 > 13 46 Ir 0.83333333333333 0.16666666666667 0.68567034587331 192.217 > 13 47 Ir 0.33333333333333 0.66666666666667 0.68567034587331 192.217 > 13 48 Ir 0.83333333333333 0.66666666666667 0.68567034587331 192.217 > 13 49 S 0.00000000000000 0.35195439604535 0.25000000000000 32.065 > 49 50 S 0.50000000000000 0.35195439604535 0.25000000000000 32.065 > 49 51 S 0.00000000000000 0.85195439604535 0.25000000000000 32.065 > 49 52 S 0.50000000000000 0.85195439604535 0.25000000000000 32.065 > 49 53 S 0.35195439604535 0.00000000000000 0.25000000000000 32.065 > 53 54 S 0.85195439604535 0.00000000000000 0.25000000000000 32.065 > 53 55 S 0.35195439604535 0.50000000000000 0.25000000000000 32.065 > 53 56 S 0.85195439604535 0.50000000000000 0.25000000000000 32.065 > 53 57 S 0.14804560395465 0.14804560395465 0.25000000000000 32.065 > 57 58 S 0.64804560395465 0.14804560395465 0.25000000000000 32.065 > 57 59 S 0.14804560395465 0.64804560395465 0.25000000000000 32.065 > 57 60 S 0.64804560395465 0.64804560395465 0.25000000000000 32.065 > 57 61 S 0.18528772937869 0.01862106271202 0.08333333333333 32.065 > 61 62 S 0.68528772937869 0.01862106271202 0.08333333333333 32.065 > 61 63 S 0.18528772937869 0.51862106271202 0.08333333333333 32.065 > 61 64 S 0.68528772937869 0.51862106271202 0.08333333333333 32.065 > 61 65 S 0.48137893728798 0.16666666666667 0.08333333333333 32.065 > 65 66 S 0.98137893728798 0.16666666666667 0.08333333333333 32.065 > 65 67 S 0.48137893728798 0.66666666666667 0.08333333333333 32.065 > 65 68 S 0.98137893728798 0.66666666666667 0.08333333333333 32.065 > 65 69 S 0.33333333333333 0.31471227062131 0.08333333333333 32.065 > 69 70 S 0.83333333333333 0.31471227062131 0.08333333333333 32.065 > 69 71 S 0.33333333333333 0.81471227062131 0.08333333333333 32.065 > 69 72 S 0.83333333333333 0.81471227062131 0.08333333333333 32.065 > 69 73 S 0.33333333333333 0.01862106271202 0.58333333333333 32.065 > 49 74 S 0.83333333333333 0.01862106271202 0.58333333333333 32.065 > 49 75 S 0.33333333333333 0.51862106271202 0.58333333333333 32.065 > 49 76 S 0.83333333333333 0.51862106271202 0.58333333333333 32.065 > 49 77 S 0.18528772937869 0.16666666666667 0.58333333333333 32.065 > 53 78 S 0.68528772937869 0.16666666666667 0.58333333333333 32.065 > 53 79 S 0.18528772937869 0.66666666666667 0.58333333333333 32.065 > 53 80 S 0.68528772937869 0.66666666666667 0.58333333333333 32.065 > 53 81 S 0.48137893728798 0.31471227062131 0.58333333333333 32.065 > 57 82 S 0.98137893728798 0.31471227062131 0.58333333333333 32.065 > 57 83 S 0.48137893728798 0.81471227062131 0.58333333333333 32.065 > 57 84 S 0.98137893728798 0.81471227062131 0.58333333333333 32.065 > 57 85 S 0.01862106271202 0.18528772937869 0.41666666666667 32.065 > 61 86 S 0.51862106271202 0.18528772937869 0.41666666666667 32.065 > 61 87 S 0.01862106271202 0.68528772937869 0.41666666666667 32.065 > 61 88 S 0.51862106271202 0.68528772937869 0.41666666666667 32.065 > 61 89 S 0.31471227062131 0.33333333333333 0.41666666666667 32.065 > 65 90 S 0.81471227062131 0.33333333333333 0.41666666666667 32.065 > 65 91 S 0.31471227062131 0.83333333333333 0.41666666666667 32.065 > 65 92 S 0.81471227062131 0.83333333333333 0.41666666666667 32.065 > 65 93 S 0.16666666666667 0.48137893728798 0.41666666666667 32.065 > 69 94 S 0.66666666666667 0.48137893728798 0.41666666666667 32.065 > 69 95 S 0.16666666666667 0.98137893728798 0.41666666666667 32.065 > 69 96 S 0.66666666666667 0.98137893728798 0.41666666666667 32.065 > 69 97 S 0.16666666666667 0.18528772937869 0.91666666666667 32.065 > 49 98 S 0.66666666666667 0.18528772937869 0.91666666666667 32.065 > 49 99 S 0.16666666666667 0.68528772937869 0.91666666666667 32.065 > 49 100 S 0.66666666666667 0.68528772937869 0.91666666666667 32.065 > 49 101 S 0.01862106271202 0.33333333333333 0.91666666666667 32.065 > 53 102 S 0.51862106271202 0.33333333333333 0.91666666666667 32.065 > 53 103 S 0.01862106271202 0.83333333333333 0.91666666666667 32.065 > 53 104 S 0.51862106271202 0.83333333333333 0.91666666666667 32.065 > 53 105 S 0.31471227062131 0.48137893728798 0.91666666666667 32.065 > 57 106 S 0.81471227062131 0.48137893728798 0.91666666666667 32.065 > 57 107 S 0.31471227062131 0.98137893728798 0.91666666666667 32.065 > 57 108 S 0.81471227062131 0.98137893728798 0.91666666666667 32.065 > 57 109 S 0.35195439604535 0.35195439604535 0.75000000000000 32.065 > 61 110 S 0.85195439604535 0.35195439604535 0.75000000000000 32.065 > 61 111 S 0.35195439604535 0.85195439604535 0.75000000000000 32.065 > 61 112 S 0.85195439604535 0.85195439604535 0.75000000000000 32.065 > 61 113 S 0.14804560395465 0.00000000000000 0.75000000000000 32.065 > 65 114 S 0.64804560395465 0.00000000000000 0.75000000000000 32.065 > 65 115 S 0.14804560395465 0.50000000000000 0.75000000000000 32.065 > 65 116 S 0.64804560395465 0.50000000000000 0.75000000000000 32.065 > 65 117 S 0.00000000000000 0.14804560395465 0.75000000000000 32.065 > 69 118 S 0.50000000000000 0.14804560395465 0.75000000000000 32.065 > 69 119 S 0.00000000000000 0.64804560395465 0.75000000000000 32.065 > 69 120 S 0.50000000000000 0.64804560395465 0.75000000000000 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.5827655 -0.0000000 0.0000000 -0.0000000 18.5827655 0.0000000 0.0000000 0.0000000 19.2162407 -------------------------- Born effective charges -------------------------- 1 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 2 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 3 Ir -2.1687713 -0.7026600 -0.0000000 0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 4 Ir -2.1687713 0.7026600 -0.0000000 -0.7026600 -2.1687713 0.0000000 -0.0000000 -0.0000000 -2.0524964 5 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 6 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 7 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 8 S 1.7056932 -0.4500659 0.5490152 -0.4500659 1.1860018 -0.3169741 0.3527222 -0.2036443 1.3683309 9 S 0.9261562 0.0000000 0.0000000 0.0000000 1.9655389 0.6339482 -0.0000000 0.4072885 1.3683309 10 S 1.7056932 0.4500659 -0.5490152 0.4500659 1.1860018 -0.3169741 -0.3527222 -0.2036443 1.3683309 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (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: 0.76, Number of G-points: 295, Lambda: 0.34 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: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 4.198 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.864 ( 0.000 0.000 0.000) 0.000 10.419 ( 0.000 0.000 0.000) 0.000 11.014 ( 0.000 0.000 0.000) 0.000 11.109 ( 0.000 0.000 0.000) 0.000 11.109 ( 0.000 0.000 0.000) 0.000 11.318 ( 0.000 0.000 0.000) 0.000 11.318 ( 0.000 0.000 0.000) 0.000 11.474 ( 0.000 0.000 0.000) 0.000 11.996 ( 0.000 0.000 0.000) 0.000 11.996 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 13.356 ( 0.000 0.000 0.000) 0.000 14.068 ( 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: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 30.823 17.796 -4.358) 35.857 0.685 ( 26.392 15.237 14.780) 33.870 1.154 ( 44.778 25.852 19.524) 55.268 4.075 ( -9.303 -5.371 -2.447) 11.018 4.281 ( -6.305 -3.640 2.008) 7.552 4.314 ( -1.127 -0.651 -3.118) 3.379 4.772 ( 6.572 3.794 -4.226) 8.686 4.813 ( 5.893 3.402 4.184) 7.988 5.181 ( -2.190 -1.264 -1.553) 2.968 5.380 ( -9.932 -5.734 -2.506) 11.739 5.459 ( -2.825 -1.631 0.453) 3.293 5.515 ( -0.619 -0.358 0.260) 0.761 9.064 ( 0.268 0.155 0.273) 0.413 9.090 ( 1.820 1.051 2.360) 3.161 9.862 ( 2.915 1.683 -3.060) 4.549 9.890 ( 2.206 1.274 0.785) 2.665 9.943 ( 1.288 0.744 1.815) 2.347 10.398 ( -1.619 -0.934 -0.662) 1.983 10.953 ( -5.820 -3.360 2.960) 7.344 11.085 ( -1.964 -1.134 -0.478) 2.318 11.167 ( 2.878 1.662 1.407) 3.609 11.313 ( -0.326 -0.188 -0.501) 0.627 11.332 ( -2.321 -1.340 -0.540) 2.734 11.567 ( 5.398 3.117 4.040) 7.428 11.955 ( -3.778 -2.181 0.986) 4.473 12.208 ( 2.092 1.208 -7.531) 7.909 12.352 ( -2.228 -1.286 1.162) 2.823 12.413 ( 4.174 2.410 -1.529) 5.057 13.332 ( -0.970 -0.560 -3.559) 3.731 14.006 ( -5.480 -3.164 -0.104) 6.328 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 28.724 16.584 -2.491) 33.261 1.364 ( 25.978 14.998 14.070) 33.132 2.220 ( 40.189 23.203 14.429) 48.597 3.811 ( -11.561 -6.674 -4.725) 14.160 4.130 ( -7.974 -4.604 1.393) 9.312 4.272 ( -1.378 -0.796 -2.028) 2.578 4.900 ( 6.644 3.836 -5.719) 9.568 4.922 ( 0.543 0.313 3.220) 3.280 4.990 ( -14.597 -8.428 -2.123) 16.988 5.186 ( -2.754 -1.590 -3.165) 4.486 5.403 ( -2.675 -1.544 2.287) 3.843 5.489 ( -1.532 -0.885 -0.227) 1.784 9.085 ( 1.415 0.817 0.971) 1.900 9.169 ( 3.391 1.958 3.545) 5.282 9.917 ( 4.052 2.340 -5.313) 7.080 9.957 ( 3.015 1.741 1.430) 3.764 10.003 ( 2.257 1.303 4.052) 4.818 10.345 ( -2.314 -1.336 -1.662) 3.147 10.829 ( -6.040 -3.487 0.290) 6.980 11.021 ( -3.412 -1.970 -0.195) 3.945 11.227 ( 1.631 0.942 -0.127) 1.888 11.291 ( -0.958 -0.553 0.812) 1.373 11.296 ( -0.906 -0.523 -0.657) 1.235 11.732 ( 6.083 3.512 5.342) 8.825 11.851 ( -6.323 -3.651 2.324) 7.662 12.219 ( 2.798 1.615 -4.425) 5.479 12.279 ( -4.382 -2.530 -0.277) 5.067 12.532 ( 7.468 4.312 -2.527) 8.986 13.276 ( -1.477 -0.853 -4.789) 5.084 13.826 ( -10.304 -5.949 -0.457) 11.907 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 24.963 14.412 0.042) 28.824 2.015 ( 24.386 14.079 12.458) 30.792 3.093 ( 30.698 17.723 5.811) 35.920 3.511 ( -12.103 -6.988 -5.773) 15.121 3.948 ( -8.148 -4.704 -0.110) 9.409 4.224 ( -1.853 -1.070 -1.682) 2.721 4.606 ( -15.699 -9.064 0.725) 18.142 4.864 ( -6.784 -3.917 2.236) 8.146 5.033 ( 7.125 4.114 -6.610) 10.554 5.144 ( 0.104 0.060 -1.995) 1.999 5.360 ( -3.861 -2.229 5.178) 6.833 5.455 ( -0.857 -0.495 -2.061) 2.286 9.145 ( 3.063 1.768 2.220) 4.176 9.275 ( 4.070 2.350 2.492) 5.320 9.958 ( 2.454 1.417 -5.425) 6.120 10.030 ( 1.873 1.081 3.308) 3.952 10.085 ( 2.138 1.234 4.845) 5.438 10.285 ( -1.402 -0.810 -3.449) 3.810 10.706 ( -3.821 -2.206 -1.930) 4.816 10.940 ( -4.033 -2.328 1.570) 4.914 11.229 ( -0.018 -0.010 -2.449) 2.449 11.264 ( -1.608 -0.928 -0.312) 1.883 11.307 ( 0.628 0.362 3.110) 3.193 11.704 ( -7.721 -4.457 1.082) 8.980 11.877 ( 4.068 2.349 2.836) 5.488 12.170 ( -4.399 -2.540 -1.512) 5.300 12.305 ( 6.788 3.919 -0.465) 7.852 12.702 ( 8.910 5.144 -2.524) 10.594 13.202 ( -2.817 -1.627 -4.253) 5.355 13.553 ( -13.303 -7.681 -0.720) 15.378 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 19.523 11.272 2.696) 22.704 2.594 ( 20.544 11.861 9.167) 25.432 3.205 ( -11.829 -6.829 -4.939) 14.524 3.448 ( -4.242 -2.449 -4.720) 6.802 3.939 ( 12.076 6.972 -2.336) 14.139 4.169 ( -2.076 -1.198 -1.555) 2.857 4.361 ( -6.639 -3.833 5.821) 9.626 4.681 ( -10.402 -6.005 2.356) 12.240 5.129 ( 5.479 3.163 -7.662) 9.936 5.182 ( 3.674 2.121 1.678) 4.563 5.291 ( -5.454 -3.149 6.463) 9.024 5.403 ( -2.588 -1.494 -3.581) 4.664 9.244 ( 3.844 2.219 3.701) 5.779 9.357 ( 2.192 1.266 -1.117) 2.767 9.970 ( 1.524 0.880 -2.260) 2.864 10.069 ( -0.448 -0.259 1.343) 1.439 10.138 ( -0.780 -0.450 7.680) 7.732 10.236 ( -0.452 -0.261 -6.232) 6.254 10.673 ( 3.059 1.766 -4.015) 5.348 10.862 ( -4.836 -2.792 4.265) 7.027 11.211 ( -0.157 -0.091 -2.402) 2.409 11.224 ( -1.795 -1.037 0.227) 2.085 11.346 ( 1.024 0.591 3.802) 3.982 11.537 ( -6.274 -3.622 -2.498) 7.663 11.954 ( 2.427 1.401 0.533) 2.853 12.077 ( -3.262 -1.884 -0.816) 3.854 12.515 ( 10.926 6.308 2.570) 12.876 12.886 ( 8.582 4.955 -1.775) 10.068 13.069 ( -7.725 -4.460 -4.090) 9.813 13.259 ( -11.451 -6.611 0.059) 13.223 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -10.992 -6.346 -4.482) 13.461 2.798 ( 10.992 6.346 4.482) 13.461 3.151 ( -13.100 -7.563 -7.207) 16.756 3.151 ( 13.100 7.563 7.207) 16.756 4.114 ( -3.267 -1.886 1.368) 4.013 4.114 ( 3.267 1.886 -1.368) 4.013 4.447 ( -9.983 -5.764 -1.335) 11.604 4.447 ( 9.983 5.764 1.335) 11.604 5.207 ( 5.744 3.317 -6.770) 9.478 5.207 ( -5.744 -3.317 6.770) 9.478 5.297 ( -4.461 -2.576 -3.517) 6.237 5.297 ( 4.461 2.576 3.517) 6.237 9.341 ( -1.966 -1.135 -4.047) 4.640 9.341 ( 1.966 1.135 4.047) 4.640 10.018 ( -3.154 -1.821 -0.363) 3.660 10.018 ( 3.154 1.821 0.363) 3.660 10.182 ( -0.058 -0.033 -8.306) 8.307 10.182 ( 0.058 0.033 8.306) 8.307 10.764 ( 6.506 3.756 -5.057) 9.056 10.764 ( -6.506 -3.756 5.057) 9.056 11.200 ( 0.518 0.299 -1.196) 1.337 11.200 ( -0.518 -0.299 1.196) 1.337 11.412 ( -2.888 -1.668 -4.090) 5.277 11.412 ( 2.888 1.668 4.090) 5.277 12.010 ( -2.545 -1.469 -0.218) 2.947 12.010 ( 2.545 1.469 0.218) 2.947 12.802 ( -12.462 -7.195 -3.619) 14.838 12.802 ( 12.462 7.195 3.619) 14.838 13.060 ( -7.904 -4.563 0.884) 9.169 13.060 ( 7.904 4.563 -0.884) 9.169 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 28.551 2.029) 28.623 0.747 ( -0.000 24.724 19.699) 31.613 1.383 ( -0.000 47.715 30.033) 56.379 4.090 ( 0.000 -8.788 -0.793) 8.824 4.201 ( 0.000 -7.651 -6.042) 9.750 4.345 ( 0.000 -1.870 -0.354) 1.903 4.730 ( 0.000 4.471 -4.146) 6.097 4.852 ( -0.000 8.597 4.070) 9.512 5.167 ( 0.000 -2.093 -2.874) 3.555 5.416 ( 0.000 -5.837 -3.684) 6.903 5.417 ( 0.000 -9.542 1.383) 9.642 5.496 ( 0.000 -0.635 -2.021) 2.119 9.079 ( -0.000 0.731 1.359) 1.543 9.097 ( -0.000 1.101 3.503) 3.672 9.854 ( 0.000 0.120 -5.469) 5.470 9.897 ( -0.000 -0.089 0.128) 0.156 9.922 ( -0.000 6.030 3.035) 6.750 10.390 ( 0.000 -2.205 -1.514) 2.675 11.000 ( -0.000 -8.099 5.560) 9.824 11.109 ( -0.000 -0.780 2.000) 2.147 11.134 ( 0.000 1.637 -1.660) 2.331 11.307 ( 0.000 -0.094 -1.166) 1.169 11.345 ( -0.000 -0.518 0.656) 0.836 11.601 ( -0.000 5.227 7.448) 9.099 11.931 ( 0.000 -5.047 -1.410) 5.241 12.186 ( 0.000 7.280 -6.004) 9.436 12.317 ( 0.000 -3.819 -2.319) 4.468 12.454 ( -0.000 6.764 1.981) 7.048 13.297 ( 0.000 -0.814 -6.963) 7.010 14.008 ( 0.000 -5.875 -0.103) 5.876 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 20.602 24.021 1.589) 31.686 1.274 ( 17.770 21.292 15.951) 31.993 2.157 ( 17.945 38.447 23.144) 48.330 3.882 ( -9.517 -8.946 -3.975) 13.653 4.134 ( 1.429 -7.741 -2.405) 8.231 4.278 ( -3.273 -2.496 -2.014) 4.583 4.777 ( 4.848 2.092 -6.376) 8.279 4.967 ( 0.413 5.762 2.753) 6.399 5.108 ( -3.717 -2.790 -2.557) 5.304 5.161 ( -9.102 -12.616 -2.752) 15.798 5.391 ( 1.510 -4.596 -0.958) 4.932 5.485 ( 0.617 -1.672 -1.269) 2.188 9.092 ( 0.041 0.900 1.964) 2.161 9.159 ( 2.462 1.376 3.928) 4.836 9.823 ( 2.731 -1.478 -5.371) 6.204 9.926 ( 2.423 1.940 -1.557) 3.473 10.030 ( 1.866 5.495 3.805) 6.940 10.341 ( -1.163 -2.703 -2.520) 3.874 10.901 ( -5.607 -5.032 2.678) 7.995 11.074 ( -3.716 -0.200 0.780) 3.802 11.180 ( 3.076 -0.978 0.752) 3.314 11.310 ( 0.593 1.226 -0.766) 1.563 11.334 ( -2.699 1.756 2.338) 3.980 11.730 ( 3.280 3.988 7.617) 9.202 11.869 ( -0.778 -6.522 0.397) 6.580 12.223 ( -0.856 6.787 -1.389) 6.981 12.262 ( 0.046 -4.973 -3.488) 6.074 12.542 ( 0.028 10.058 1.329) 10.145 13.242 ( 0.033 -0.308 -7.613) 7.619 13.891 ( -5.668 -7.949 -0.277) 9.767 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 23.445 19.920 1.891) 30.822 1.887 ( 20.438 18.314 13.321) 30.505 2.929 ( 20.854 27.045 12.287) 36.294 3.594 ( -10.981 -8.293 -5.163) 14.697 4.022 ( -5.738 -6.021 -0.878) 8.363 4.197 ( -0.289 -3.563 -3.923) 5.307 4.760 ( -12.437 -10.687 -2.390) 16.571 4.828 ( 2.705 -4.795 -5.256) 7.611 5.010 ( -2.578 4.099 -1.187) 4.985 5.068 ( 2.116 -6.498 -0.638) 6.864 5.385 ( 1.221 -1.554 0.224) 1.989 5.464 ( -0.908 -0.778 -0.804) 1.440 9.135 ( 2.051 1.408 2.708) 3.677 9.245 ( 3.461 1.203 2.829) 4.629 9.846 ( 5.294 -1.523 -5.555) 7.824 9.980 ( 4.053 0.071 -2.663) 4.850 10.120 ( 0.806 2.277 4.744) 5.324 10.279 ( -1.593 -0.893 -3.056) 3.560 10.772 ( -6.345 -1.664 0.024) 6.560 11.006 ( -4.281 -1.213 2.111) 4.925 11.204 ( 0.959 -2.233 1.664) 2.945 11.323 ( -3.759 3.532 2.821) 5.879 11.345 ( 0.331 3.421 1.459) 3.734 11.771 ( -4.561 -6.237 1.890) 7.954 11.860 ( 3.195 2.246 4.684) 6.098 12.171 ( -1.727 -4.845 -3.795) 6.393 12.295 ( 1.434 7.915 1.655) 8.212 12.675 ( 2.568 11.441 0.438) 11.734 13.197 ( -0.772 0.559 -5.635) 5.715 13.669 ( -10.356 -9.060 -0.343) 13.764 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 20.920 15.907 3.121) 26.466 2.462 ( 18.900 15.087 11.024) 26.577 3.294 ( -10.583 -7.113 -5.000) 13.696 3.439 ( 6.269 10.149 -0.420) 11.937 3.876 ( -1.255 -0.045 -1.829) 2.218 4.141 ( 0.467 -3.183 -4.483) 5.518 4.463 ( -8.642 -7.929 1.430) 11.816 4.752 ( -2.740 -8.471 -1.418) 9.015 5.007 ( 2.255 1.421 -6.607) 7.125 5.076 ( 5.305 -6.242 3.208) 8.797 5.384 ( -1.169 -0.216 1.765) 2.128 5.425 ( -2.769 0.556 -1.989) 3.454 9.223 ( 3.974 1.698 3.709) 5.694 9.319 ( 2.715 0.429 0.132) 2.752 9.884 ( 4.927 -1.381 -4.921) 7.099 10.015 ( 3.791 -3.331 -3.464) 6.121 10.157 ( 1.229 -2.167 1.156) 2.747 10.238 ( -2.542 1.180 0.804) 2.915 10.683 ( -3.423 3.231 -2.578) 5.366 10.939 ( -3.863 -2.794 3.770) 6.078 11.209 ( -0.152 -0.876 3.832) 3.933 11.307 ( -5.159 4.262 3.069) 7.362 11.395 ( -0.478 4.013 2.903) 4.976 11.617 ( -7.954 -3.507 -0.421) 8.703 11.939 ( 1.806 1.486 1.773) 2.935 12.086 ( -1.425 -3.328 -1.468) 3.907 12.457 ( 6.486 8.372 3.319) 11.098 12.839 ( 3.994 9.535 0.281) 10.341 13.134 ( -4.795 0.853 -3.908) 6.245 13.390 ( -11.819 -8.097 0.623) 14.340 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 15.717 10.864 4.883) 19.721 2.859 ( 0.537 2.759 1.602) 3.235 3.096 ( 2.929 2.362 2.742) 4.656 3.288 ( -15.251 -5.605 -5.372) 17.113 4.009 ( 8.579 4.037 -5.451) 10.937 4.101 ( 1.167 -1.174 -3.882) 4.220 4.382 ( 3.270 -0.362 1.550) 3.637 4.570 ( -9.676 -7.575 1.069) 12.335 5.018 ( 5.971 -4.211 -8.218) 10.997 5.140 ( 5.806 -8.075 6.355) 11.803 5.354 ( -3.612 1.882 -4.462) 6.041 5.384 ( -2.303 3.207 3.657) 5.381 9.318 ( 1.822 -0.678 -0.980) 2.178 9.342 ( 1.328 0.457 2.769) 3.105 9.930 ( 5.619 -1.612 -3.949) 7.055 9.991 ( 1.201 -4.330 -3.269) 5.557 10.132 ( -0.010 -0.668 -6.315) 6.350 10.235 ( -1.050 -1.176 6.943) 7.119 10.698 ( 2.355 5.112 -3.973) 6.890 10.867 ( -4.582 -3.225 5.440) 7.810 11.238 ( -0.595 1.828 5.095) 5.445 11.259 ( -6.139 2.139 1.552) 6.683 11.448 ( -0.190 4.009 3.998) 5.665 11.470 ( -6.419 1.279 -1.843) 6.800 11.983 ( 1.707 0.553 -0.217) 1.807 12.036 ( -1.715 -1.539 1.587) 2.798 12.704 ( 10.511 8.095 3.445) 13.707 12.904 ( -7.365 -3.446 -3.393) 8.811 13.042 ( -0.534 7.248 0.573) 7.290 13.179 ( -8.340 -2.549 2.216) 8.998 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( -16.696 -8.884 -3.927) 19.315 2.808 ( -18.697 -5.877 -3.079) 19.839 3.101 ( 10.119 6.101 2.558) 12.089 3.402 ( 11.037 8.675 6.150) 15.326 4.096 ( -4.224 -2.683 2.793) 5.730 4.106 ( 5.587 -0.016 -2.816) 6.256 4.309 ( -8.254 -2.574 -5.382) 10.184 4.535 ( 10.726 4.110 -2.459) 11.747 5.014 ( 7.323 -9.307 -6.403) 13.463 5.168 ( 1.070 -7.248 6.793) 9.991 5.306 ( -1.868 4.674 -4.164) 6.533 5.428 ( 0.197 3.646 3.007) 4.730 9.263 ( -3.001 -1.672 -2.747) 4.399 9.377 ( -0.883 -2.049 2.004) 2.999 9.943 ( 2.698 -2.930 -2.317) 4.608 10.007 ( 4.071 -1.280 -1.845) 4.649 10.085 ( -0.029 1.111 -7.336) 7.420 10.253 ( 0.653 -2.715 5.370) 6.053 10.754 ( -0.749 1.237 0.708) 1.610 10.829 ( -0.870 3.575 2.393) 4.389 11.189 ( -1.354 -2.114 -0.463) 2.553 11.274 ( -1.431 2.406 3.778) 4.702 11.400 ( -4.856 4.331 -0.745) 6.549 11.525 ( 1.825 3.858 3.656) 5.620 11.971 ( -1.379 -1.999 -0.739) 2.539 12.052 ( 1.713 1.394 2.284) 3.178 12.648 ( -12.315 -4.323 -2.334) 13.259 12.969 ( 5.253 2.902 3.645) 7.022 13.061 ( -3.602 4.073 2.331) 5.916 13.166 ( 5.542 5.178 1.017) 7.652 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -22.328 -12.488 -5.360) 26.138 2.325 ( -26.900 -5.143 -3.679) 27.634 3.391 ( 13.002 4.765 4.455) 14.546 3.454 ( -22.765 -4.945 1.206) 23.327 3.898 ( -0.747 1.894 0.596) 2.122 4.172 ( 4.643 -1.133 -0.877) 4.859 4.422 ( 14.453 7.627 -1.995) 16.463 4.739 ( 10.215 3.175 -2.368) 10.956 5.019 ( 7.486 -8.847 -2.970) 11.964 5.131 ( -2.967 -4.354 5.429) 7.565 5.322 ( 0.813 4.180 -3.360) 5.424 5.471 ( -0.085 1.457 1.689) 2.233 9.177 ( -3.681 -1.102 -1.037) 3.980 9.302 ( -3.988 -3.199 -1.942) 5.469 9.966 ( 1.750 -2.939 3.202) 4.685 10.003 ( -0.283 0.211 -5.624) 5.635 10.069 ( 1.092 -0.623 -3.521) 3.739 10.280 ( 1.866 -1.274 2.557) 3.412 10.742 ( -3.121 3.586 3.564) 5.942 10.902 ( 3.272 3.370 0.027) 4.697 11.181 ( 3.456 -3.578 -0.662) 5.018 11.284 ( -1.472 1.326 2.098) 2.886 11.364 ( -4.103 4.015 -0.239) 5.745 11.627 ( 4.624 2.843 0.878) 5.499 11.907 ( -3.454 -2.212 -1.263) 4.292 12.125 ( 3.688 1.335 1.646) 4.253 12.421 ( -9.587 -1.771 -0.098) 9.749 12.864 ( -10.627 -0.923 2.828) 11.036 13.198 ( 3.048 3.664 2.521) 5.392 13.391 ( 13.818 5.201 0.964) 14.796 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -26.755 -10.846 -5.115) 29.320 1.779 ( -31.190 -3.534 -1.433) 31.423 2.758 ( -44.484 -7.798 -3.461) 45.294 3.674 ( 13.360 2.961 2.912) 13.991 4.023 ( 7.187 2.851 -0.625) 7.757 4.235 ( 4.090 -0.545 0.236) 4.133 4.792 ( 18.436 8.172 1.662) 20.234 4.873 ( 4.062 0.238 -0.997) 4.190 5.032 ( -1.865 -1.274 0.889) 2.427 5.087 ( 4.137 -6.123 1.035) 7.462 5.354 ( 1.669 1.768 -2.182) 3.267 5.484 ( 0.142 0.480 0.623) 0.799 9.114 ( -2.806 -0.146 0.372) 2.835 9.190 ( -3.944 -1.990 -2.671) 5.162 9.953 ( -1.378 -3.849 3.783) 5.570 9.962 ( -1.177 0.651 -4.368) 4.570 10.045 ( -2.669 0.204 -1.129) 2.905 10.319 ( 2.239 0.089 0.815) 2.384 10.784 ( 2.461 2.610 1.113) 3.756 10.992 ( 3.500 2.269 1.033) 4.297 11.196 ( 2.039 -2.932 -0.814) 3.663 11.287 ( -0.234 0.715 0.827) 1.118 11.336 ( -2.613 2.111 0.093) 3.360 11.744 ( 6.644 1.359 -0.787) 6.827 11.791 ( -6.270 -1.906 -2.061) 6.870 12.211 ( 4.306 0.402 0.315) 4.336 12.303 ( -4.533 0.373 1.905) 4.931 12.688 ( -10.915 -0.556 1.807) 11.077 13.274 ( 2.195 1.010 1.866) 3.053 13.672 ( 13.431 3.160 0.491) 13.806 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -29.603 0.000 0.000) 29.603 1.204 ( -34.374 0.000 0.000) 34.374 1.874 ( -52.776 0.000 0.000) 52.776 3.921 ( 12.734 -0.000 -0.000) 12.734 4.156 ( 7.625 -0.000 -0.000) 7.625 4.296 ( 2.995 -0.000 -0.000) 2.995 4.863 ( -3.836 0.000 0.000) 3.836 4.918 ( -7.716 0.000 0.000) 7.716 5.137 ( 4.998 -0.000 -0.000) 4.998 5.185 ( 16.777 -0.000 -0.000) 16.777 5.398 ( 3.602 -0.000 -0.000) 3.602 5.500 ( 1.052 -0.000 -0.000) 1.052 9.081 ( -1.511 0.000 0.000) 1.511 9.112 ( -2.868 0.000 0.000) 2.868 9.917 ( -2.577 0.000 0.000) 2.577 9.929 ( -0.686 0.000 0.000) 0.686 9.965 ( -5.679 0.000 0.000) 5.679 10.366 ( 2.736 -0.000 -0.000) 2.736 10.870 ( 5.286 -0.000 -0.000) 5.286 11.063 ( 2.693 -0.000 -0.000) 2.693 11.182 ( -1.141 0.000 0.000) 1.141 11.304 ( 1.535 -0.000 -0.000) 1.535 11.319 ( -0.734 0.000 0.000) 0.734 11.652 ( -7.370 0.000 0.000) 7.370 11.865 ( 6.779 -0.000 -0.000) 6.779 12.247 ( -0.583 0.000 0.000) 0.583 12.302 ( 2.801 -0.000 -0.000) 2.801 12.524 ( -8.647 0.000 0.000) 8.647 13.320 ( 1.932 -0.000 -0.000) 1.932 13.889 ( 10.147 -0.000 -0.000) 10.147 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.000 28.434 5.240) 28.913 1.451 ( -0.000 23.265 17.758) 29.268 2.540 ( -0.000 37.253 19.888) 42.229 3.886 ( 0.000 -10.411 -0.975) 10.456 3.978 ( 0.000 -6.604 -6.476) 9.250 4.256 ( 0.000 -5.289 -2.922) 6.043 4.700 ( 0.000 -0.769 -8.422) 8.457 5.012 ( 0.000 -5.836 -2.573) 6.378 5.058 ( -0.000 -0.623 3.487) 3.542 5.188 ( 0.000 -9.857 -7.607) 12.451 5.268 ( -0.000 -3.890 2.370) 4.555 5.451 ( 0.000 -0.321 -2.727) 2.746 9.111 ( -0.000 0.303 1.421) 1.453 9.174 ( -0.000 0.991 4.499) 4.606 9.742 ( 0.000 -2.497 -5.356) 5.909 9.901 ( 0.000 0.398 -3.502) 3.524 10.094 ( -0.000 5.331 2.810) 6.026 10.307 ( 0.000 -1.899 -2.707) 3.307 10.925 ( -0.000 -5.392 4.517) 7.034 11.131 ( 0.000 1.494 -2.549) 2.954 11.140 ( -0.000 -0.862 4.093) 4.183 11.307 ( -0.000 1.878 0.113) 1.882 11.417 ( -0.000 4.785 4.704) 6.710 11.791 ( -0.000 3.448 7.486) 8.242 11.812 ( 0.000 -5.417 0.670) 5.458 12.180 ( 0.000 -4.788 -4.964) 6.897 12.321 ( -0.000 8.775 2.260) 9.061 12.676 ( -0.000 12.347 3.969) 12.970 13.186 ( 0.000 0.764 -8.519) 8.553 13.854 ( 0.000 -9.211 -0.296) 9.215 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 12.858 25.547 5.467) 29.118 1.889 ( 11.869 21.021 15.579) 28.731 3.044 ( 8.255 28.285 11.454) 31.613 3.659 ( -9.855 -8.555 -3.351) 13.474 3.959 ( 4.469 -6.326 -3.119) 8.349 4.147 ( -2.690 -6.358 -4.870) 8.448 4.635 ( 2.889 -6.321 -10.259) 12.392 4.834 ( -7.422 -17.048 -1.983) 18.699 4.962 ( -1.689 -6.398 -2.722) 7.155 5.094 ( -1.503 0.635 -0.326) 1.664 5.327 ( 3.409 0.758 1.232) 3.703 5.446 ( 1.001 0.206 -2.077) 2.315 9.129 ( 1.310 0.190 1.553) 2.040 9.227 ( 1.946 0.531 3.499) 4.038 9.718 ( 3.412 -1.778 -4.808) 6.158 9.886 ( 2.436 -2.367 -5.128) 6.151 10.132 ( 0.441 -1.367 0.662) 1.582 10.293 ( -0.570 2.893 -1.460) 3.290 10.866 ( -5.064 -1.814 3.342) 6.332 11.087 ( -4.552 0.863 -0.060) 4.633 11.175 ( 2.076 -2.239 3.888) 4.944 11.367 ( 2.057 4.323 1.779) 5.107 11.477 ( -3.777 7.004 6.148) 10.056 11.774 ( -0.863 -4.030 2.538) 4.840 11.878 ( 1.439 2.494 5.777) 6.455 12.106 ( 0.112 -3.948 -5.295) 6.606 12.408 ( -1.948 8.788 3.863) 9.795 12.816 ( -1.643 13.978 3.925) 14.612 13.167 ( 1.421 2.520 -6.082) 6.735 13.712 ( -5.618 -9.698 -0.270) 11.212 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 16.638 20.505 4.955) 26.866 2.404 ( 15.321 17.767 12.899) 26.773 3.361 ( -6.983 -3.613 -2.533) 8.260 3.475 ( 2.968 12.939 0.692) 13.293 3.897 ( -3.827 -3.965 -3.025) 6.286 4.039 ( 2.420 -5.357 -5.911) 8.336 4.480 ( -5.081 -13.353 -4.726) 15.049 4.592 ( 2.096 -10.840 -7.366) 13.273 4.919 ( 4.651 -8.702 2.319) 10.136 5.050 ( -3.418 0.222 -1.363) 3.687 5.384 ( 1.070 1.585 0.848) 2.092 5.449 ( -0.270 0.611 -1.320) 1.480 9.186 ( 3.725 0.273 1.793) 4.143 9.286 ( 2.345 0.336 2.206) 3.237 9.748 ( 5.102 -1.439 -5.027) 7.306 9.869 ( 4.235 -5.149 -5.531) 8.663 10.112 ( 0.599 -3.288 -0.762) 3.428 10.299 ( -1.637 1.925 -0.065) 2.528 10.786 ( -5.725 2.337 0.354) 6.194 11.007 ( -5.207 -0.968 2.009) 5.665 11.224 ( 1.697 -0.721 6.178) 6.447 11.453 ( 0.653 5.238 2.424) 5.809 11.504 ( -6.246 7.120 6.606) 11.548 11.712 ( -5.369 -1.756 2.013) 5.997 11.947 ( 0.726 1.786 2.330) 3.025 12.052 ( 0.461 -2.172 -1.907) 2.927 12.499 ( 0.874 8.301 3.751) 9.151 12.938 ( -1.530 12.025 2.139) 12.309 13.186 ( -0.697 4.387 -2.674) 5.185 13.492 ( -9.214 -8.788 0.633) 12.748 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 15.252 13.904 4.603) 21.145 2.869 ( 10.563 12.632 9.208) 18.866 3.132 ( -7.521 -4.186 -1.347) 8.712 3.465 ( -12.571 -1.237 -3.303) 13.057 3.880 ( 5.799 3.243 -6.504) 9.298 4.019 ( 3.201 -1.762 -5.480) 6.586 4.310 ( 1.426 -7.275 -2.033) 7.687 4.507 ( 4.555 -11.600 -5.262) 13.527 4.937 ( -1.649 -2.271 -1.563) 3.213 4.997 ( 4.358 -7.247 4.294) 9.485 5.392 ( -2.158 1.798 -2.618) 3.839 5.443 ( -0.315 1.151 1.619) 2.011 9.260 ( 3.603 -0.706 -0.330) 3.686 9.341 ( 1.773 0.715 3.420) 3.918 9.775 ( 5.253 -3.410 -6.501) 9.026 9.872 ( 4.965 -4.040 -3.305) 7.204 10.090 ( 0.613 -1.027 -2.354) 2.640 10.270 ( -1.716 -2.276 1.300) 3.133 10.739 ( -3.165 4.845 -1.414) 5.957 10.933 ( -3.845 -2.039 3.991) 5.905 11.290 ( 0.596 1.511 5.685) 5.912 11.456 ( -10.282 2.892 4.324) 11.522 11.523 ( -0.406 4.699 2.855) 5.513 11.613 ( -7.176 3.995 1.257) 8.309 11.964 ( 0.361 0.144 -1.203) 1.264 12.057 ( 0.062 -0.218 3.248) 3.256 12.656 ( 6.240 7.156 3.089) 9.985 12.981 ( -5.145 3.241 -1.801) 6.341 13.173 ( -4.898 6.112 0.473) 7.847 13.298 ( -6.711 -2.997 2.781) 7.858 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.774 ( -15.453 -5.505 -2.222) 16.554 2.914 ( 8.789 5.473 4.021) 11.107 3.149 ( -14.939 -0.550 -2.744) 15.199 3.344 ( 11.333 9.682 7.147) 16.530 3.959 ( 7.019 -0.771 -6.036) 9.289 4.052 ( 5.200 0.918 -2.833) 5.992 4.364 ( 9.195 -1.106 -3.124) 9.773 4.420 ( -3.099 -6.842 -0.735) 7.547 4.815 ( -2.124 -5.635 -5.366) 8.066 5.074 ( 6.247 -6.503 5.526) 10.576 5.347 ( -2.093 2.052 -3.079) 4.251 5.472 ( 0.162 1.945 1.944) 2.754 9.268 ( -0.446 -0.796 -1.772) 1.994 9.382 ( -0.371 -1.439 2.921) 3.277 9.800 ( 6.874 -3.109 -5.048) 9.077 9.911 ( 4.659 -1.677 -1.104) 5.073 10.074 ( -1.061 2.068 -4.331) 4.915 10.230 ( 0.430 -5.115 2.286) 5.619 10.765 ( 0.933 5.437 -0.376) 5.529 10.900 ( -1.198 -1.192 4.342) 4.660 11.272 ( -10.205 -0.119 -0.770) 10.235 11.345 ( -2.110 1.341 3.632) 4.409 11.557 ( -6.268 5.205 2.261) 8.455 11.580 ( -1.161 3.903 2.981) 5.047 11.956 ( 0.046 -1.021 -1.079) 1.486 12.075 ( -0.441 0.712 3.099) 3.210 12.798 ( -10.731 -2.216 -2.190) 11.174 12.881 ( 9.432 4.889 2.566) 10.930 13.193 ( -2.055 5.037 1.376) 5.612 13.211 ( -5.722 1.912 2.467) 6.517 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -21.432 -5.501 -2.789) 22.302 2.707 ( -23.567 -1.655 -0.747) 23.637 3.234 ( 11.977 2.776 1.858) 12.434 3.615 ( 4.418 5.157 3.620) 7.696 4.030 ( 5.623 -2.161 -1.869) 6.307 4.106 ( -14.209 -1.524 2.141) 14.450 4.255 ( 8.577 2.994 -3.533) 9.748 4.553 ( 12.160 1.042 -2.156) 12.394 4.772 ( 7.643 -6.708 -3.164) 10.650 5.126 ( 2.187 -3.198 2.915) 4.848 5.333 ( -0.191 1.739 -1.559) 2.344 5.498 ( -0.238 1.096 0.953) 1.472 9.226 ( -2.888 -0.076 -0.440) 2.922 9.329 ( -3.776 -2.459 -0.514) 4.535 9.880 ( 6.447 -1.112 -0.963) 6.613 9.973 ( 3.881 -0.619 0.224) 3.937 10.032 ( -2.063 0.800 -3.952) 4.530 10.231 ( 2.771 -2.444 1.372) 3.942 10.852 ( 1.685 4.291 2.875) 5.433 10.911 ( -1.374 1.658 1.256) 2.493 11.105 ( -3.515 -3.441 -2.319) 5.438 11.340 ( -2.226 0.772 1.480) 2.782 11.495 ( -6.645 2.965 0.955) 7.339 11.619 ( 0.533 1.823 1.436) 2.381 11.928 ( -1.683 -1.086 -0.546) 2.076 12.103 ( 1.319 0.687 1.437) 2.068 12.579 ( -11.049 -1.136 -0.535) 11.120 13.028 ( -4.497 0.506 1.777) 4.862 13.196 ( 5.038 4.827 1.162) 7.073 13.242 ( 3.903 0.768 0.597) 4.022 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( -25.759 0.000 0.000) 25.759 2.259 ( -28.179 0.000 0.000) 28.179 3.395 ( -33.480 0.000 0.000) 33.480 3.469 ( 13.475 -0.000 -0.000) 13.475 3.948 ( 2.326 -0.000 -0.000) 2.326 4.138 ( 6.640 -0.000 -0.000) 6.640 4.530 ( 18.054 -0.000 -0.000) 18.054 4.748 ( 10.672 -0.000 -0.000) 10.672 4.871 ( 8.913 -0.000 -0.000) 8.913 5.121 ( -2.043 0.000 0.000) 2.043 5.342 ( 0.576 -0.000 -0.000) 0.576 5.496 ( -0.786 0.000 0.000) 0.786 9.171 ( -3.478 0.000 0.000) 3.478 9.239 ( -4.431 0.000 0.000) 4.431 9.947 ( 2.129 -0.000 -0.000) 2.129 9.976 ( -2.298 0.000 0.000) 2.298 10.036 ( 2.758 -0.000 -0.000) 2.758 10.279 ( 3.044 -0.000 -0.000) 3.044 10.828 ( -5.421 0.000 0.000) 5.421 10.946 ( 3.772 -0.000 -0.000) 3.772 11.115 ( 4.918 -0.000 -0.000) 4.918 11.312 ( -1.801 0.000 0.000) 1.801 11.412 ( -4.995 0.000 0.000) 4.995 11.661 ( 3.422 -0.000 -0.000) 3.422 11.870 ( -4.421 0.000 0.000) 4.421 12.150 ( 3.298 -0.000 -0.000) 3.298 12.412 ( -7.976 0.000 0.000) 7.976 12.881 ( -11.108 0.000 0.000) 11.108 13.253 ( 1.503 -0.000 -0.000) 1.503 13.452 ( 14.537 -0.000 -0.000) 14.537 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -0.000 25.481 7.902) 26.678 2.103 ( -0.000 21.788 15.886) 26.964 3.291 ( -0.000 23.270 5.624) 23.940 3.683 ( 0.000 -9.503 0.211) 9.506 3.794 ( 0.000 -3.732 -5.870) 6.956 4.071 ( 0.000 -7.296 -6.106) 9.514 4.467 ( 0.000 -8.946 -11.883) 14.874 4.701 ( 0.000 -20.799 2.588) 20.959 4.862 ( 0.000 -11.644 -10.210) 15.487 5.085 ( 0.000 -0.047 -0.153) 0.160 5.364 ( -0.000 5.921 3.830) 7.052 5.425 ( 0.000 0.854 -2.308) 2.461 9.119 ( -0.000 -0.659 0.428) 0.785 9.237 ( -0.000 0.306 3.515) 3.528 9.647 ( 0.000 -1.126 -3.974) 4.131 9.796 ( 0.000 -4.519 -6.061) 7.560 10.102 ( 0.000 -3.494 -0.242) 3.503 10.320 ( 0.000 3.676 -2.706) 4.565 10.931 ( -0.000 -0.942 5.579) 5.658 11.147 ( 0.000 2.778 -1.150) 3.007 11.156 ( -0.000 -1.911 4.717) 5.089 11.406 ( -0.000 4.653 3.474) 5.807 11.633 ( -0.000 8.634 6.878) 11.039 11.770 ( -0.000 -1.790 3.270) 3.728 11.930 ( -0.000 2.546 5.861) 6.390 12.040 ( 0.000 -2.107 -5.369) 5.767 12.542 ( -0.000 8.412 4.936) 9.753 13.007 ( -0.000 13.924 5.702) 15.046 13.141 ( 0.000 4.227 -5.514) 6.948 13.663 ( 0.000 -9.783 -0.313) 9.788 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 8.311 21.123 7.331) 23.853 2.475 ( 7.954 19.377 14.005) 25.197 3.443 ( -7.120 -1.600 -0.615) 7.324 3.572 ( 0.399 10.770 -0.601) 10.794 3.825 ( 6.144 -2.096 -3.919) 7.583 3.933 ( -2.582 -6.541 -7.326) 10.155 4.307 ( 1.437 -11.396 -11.066) 15.950 4.459 ( -4.580 -19.322 -1.194) 19.893 4.737 ( 5.627 -11.909 -2.921) 13.492 5.077 ( -1.124 -0.019 -1.199) 1.644 5.417 ( -0.197 2.340 1.131) 2.606 5.448 ( 0.218 3.115 0.274) 3.134 9.134 ( 2.509 -0.675 0.210) 2.606 9.276 ( 1.495 0.587 3.250) 3.625 9.639 ( 2.758 -0.760 -4.682) 5.487 9.724 ( 2.264 -5.899 -5.128) 8.137 10.072 ( 0.258 -2.849 0.446) 2.895 10.317 ( -0.575 0.825 -4.095) 4.217 10.910 ( -5.226 0.964 3.879) 6.579 11.119 ( -5.518 2.178 0.583) 5.961 11.217 ( 3.246 -0.161 6.749) 7.491 11.491 ( 1.989 4.504 2.338) 5.450 11.709 ( -4.691 5.765 5.881) 9.477 11.781 ( -1.235 1.618 3.128) 3.732 11.974 ( -0.844 1.120 0.199) 1.416 12.019 ( 1.616 0.462 0.975) 1.943 12.624 ( -2.598 7.550 4.256) 9.048 13.108 ( -3.414 9.967 0.998) 10.582 13.215 ( 2.332 7.363 0.315) 7.730 13.527 ( -4.738 -8.969 0.263) 10.147 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 11.148 13.919 5.115) 18.552 2.887 ( 10.802 15.179 10.996) 21.634 3.239 ( -10.381 -4.391 0.382) 11.278 3.629 ( -7.483 3.549 -2.594) 8.679 3.800 ( 1.047 1.164 -7.699) 7.857 3.895 ( 5.151 -1.327 -5.113) 7.378 4.162 ( 2.278 -11.130 -5.224) 12.504 4.258 ( 3.759 -13.624 -5.436) 15.143 4.774 ( 10.153 -9.017 2.847) 13.874 5.025 ( -4.090 -0.116 -1.411) 4.328 5.447 ( 0.663 0.473 -0.436) 0.924 5.450 ( -2.714 2.604 0.970) 3.884 9.186 ( 3.979 -0.646 -0.232) 4.038 9.341 ( 2.261 1.417 4.089) 4.883 9.622 ( 3.015 -4.140 -7.485) 9.069 9.730 ( 5.610 -2.493 -1.663) 6.360 10.065 ( 0.654 -0.881 0.812) 1.365 10.266 ( -1.521 -2.290 -3.705) 4.613 10.855 ( -5.208 2.810 2.138) 6.292 11.030 ( -6.721 0.184 1.664) 6.927 11.316 ( 2.362 1.407 5.673) 6.304 11.572 ( 1.255 3.619 1.416) 4.084 11.659 ( -8.059 0.615 2.690) 8.519 11.783 ( -5.359 5.627 3.018) 8.336 11.960 ( -0.527 0.214 -1.116) 1.253 12.072 ( 1.087 0.968 3.285) 3.593 12.684 ( 0.175 5.812 2.811) 6.459 13.110 ( -6.260 4.796 -1.581) 8.043 13.297 ( -1.608 6.246 1.189) 6.558 13.373 ( -4.806 -4.703 2.335) 7.118 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( 10.377 5.456 2.388) 11.965 2.984 ( -14.132 -2.032 0.061) 14.278 3.274 ( 11.139 8.648 6.383) 15.479 3.419 ( -15.009 -0.372 -0.779) 15.034 3.811 ( 3.954 -0.775 -6.023) 7.247 3.941 ( 5.928 -0.227 -2.821) 6.569 4.163 ( 8.578 -4.160 -3.196) 10.055 4.248 ( 9.153 -6.533 -2.268) 11.472 4.896 ( -0.533 -1.375 1.022) 1.794 4.918 ( 1.732 -3.527 0.781) 4.006 5.393 ( -3.710 0.778 -1.099) 3.947 5.482 ( 1.120 0.746 0.812) 1.572 9.235 ( 2.545 -0.439 -0.638) 2.660 9.405 ( -0.280 0.628 3.415) 3.483 9.618 ( 6.985 -2.894 -4.952) 9.038 9.805 ( 5.674 -0.962 -0.774) 5.807 10.090 ( 0.834 2.451 0.177) 2.595 10.186 ( -1.435 -4.567 -1.735) 5.092 10.832 ( -2.425 3.992 0.832) 4.744 10.936 ( -4.179 -1.940 1.566) 4.866 11.378 ( 0.018 1.467 2.516) 2.912 11.490 ( -12.087 -0.340 0.044) 12.092 11.626 ( -0.014 2.143 1.534) 2.635 11.742 ( -7.099 3.649 1.964) 8.220 11.947 ( -0.334 -0.283 -0.560) 0.711 12.104 ( -0.100 0.435 1.929) 1.980 12.791 ( 5.814 3.228 1.381) 6.792 12.962 ( -10.767 -0.789 -1.342) 10.879 13.296 ( -3.923 3.261 1.149) 5.230 13.317 ( -3.406 0.577 1.392) 3.724 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( -18.413 0.000 0.000) 18.413 2.983 ( 0.020 -0.000 -0.000) 0.020 3.148 ( -9.455 0.000 0.000) 9.455 3.532 ( 10.009 -0.000 -0.000) 10.009 3.875 ( 7.412 -0.000 -0.000) 7.412 4.070 ( 9.535 -0.000 -0.000) 9.535 4.262 ( 4.216 -0.000 -0.000) 4.216 4.374 ( 8.774 -0.000 -0.000) 8.774 4.721 ( -8.780 0.000 0.000) 8.780 5.043 ( 6.754 -0.000 -0.000) 6.754 5.348 ( -1.545 0.000 0.000) 1.545 5.504 ( 0.582 -0.000 -0.000) 0.582 9.251 ( -0.226 0.000 0.000) 0.226 9.378 ( -3.321 0.000 0.000) 3.321 9.736 ( 9.039 -0.000 -0.000) 9.039 9.888 ( 5.170 -0.000 -0.000) 5.170 10.082 ( -3.767 0.000 0.000) 3.767 10.170 ( 3.259 -0.000 -0.000) 3.259 10.853 ( 1.053 -0.000 -0.000) 1.053 10.895 ( 0.911 -0.000 -0.000) 0.911 11.261 ( -13.728 0.000 0.000) 13.728 11.382 ( -1.527 0.000 0.000) 1.527 11.630 ( -3.768 0.000 0.000) 3.768 11.645 ( -4.554 0.000 0.000) 4.554 11.938 ( -0.432 0.000 0.000) 0.432 12.106 ( -0.379 0.000 0.000) 0.379 12.762 ( -11.559 0.000 0.000) 11.559 12.950 ( 9.882 -0.000 -0.000) 9.882 13.246 ( -5.716 0.000 0.000) 5.716 13.261 ( -2.387 0.000 0.000) 2.387 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -0.000 16.947 7.364) 18.478 2.675 ( -0.000 17.022 12.260) 20.977 3.555 ( -0.000 -5.974 4.617) 7.550 3.557 ( 0.000 2.200 -2.413) 3.266 3.769 ( 0.000 12.797 -8.205) 15.202 3.856 ( 0.000 -3.751 -8.787) 9.554 4.121 ( 0.000 -10.658 -9.741) 14.439 4.329 ( -0.000 -23.042 7.100) 24.111 4.502 ( 0.000 -10.882 -9.546) 14.475 5.084 ( 0.000 0.284 -0.296) 0.411 5.418 ( 0.000 0.697 -1.321) 1.494 5.511 ( -0.000 4.098 2.665) 4.889 9.104 ( 0.000 -0.728 -0.204) 0.756 9.293 ( -0.000 1.278 3.593) 3.814 9.573 ( 0.000 -1.998 -6.848) 7.134 9.627 ( 0.000 -4.247 -1.615) 4.544 10.055 ( -0.000 -1.691 1.661) 2.370 10.290 ( 0.000 -0.645 -5.480) 5.518 10.997 ( -0.000 0.732 3.592) 3.665 11.201 ( -0.000 2.759 0.311) 2.776 11.229 ( -0.000 0.906 7.173) 7.230 11.517 ( -0.000 2.956 1.045) 3.135 11.786 ( -0.000 -0.504 1.384) 1.473 11.870 ( -0.000 6.875 4.634) 8.291 11.978 ( 0.000 0.535 -2.250) 2.313 12.038 ( -0.000 1.564 4.205) 4.486 12.747 ( -0.000 5.987 3.963) 7.180 13.203 ( 0.000 6.801 -2.336) 7.191 13.298 ( -0.000 8.624 3.849) 9.444 13.480 ( 0.000 -8.742 0.151) 8.743 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 5.598 9.005 4.162) 11.390 2.930 ( 6.404 10.199 7.445) 14.158 3.391 ( -10.009 -1.912 2.057) 10.395 3.675 ( 6.067 -0.433 1.069) 6.176 3.763 ( -2.712 -0.144 -5.880) 6.477 3.854 ( -0.307 13.884 -9.478) 16.813 3.986 ( 2.128 -8.744 -6.253) 10.958 4.087 ( -3.923 -18.865 3.168) 19.528 4.505 ( 12.314 -7.120 -0.904) 14.253 5.070 ( -1.905 0.148 -0.378) 1.948 5.428 ( 1.209 0.331 -0.477) 1.341 5.532 ( -2.669 1.939 1.170) 3.501 9.121 ( 2.716 -0.401 -0.170) 2.751 9.351 ( 1.864 2.286 4.386) 5.286 9.503 ( 0.925 -4.081 -6.668) 7.872 9.629 ( 3.388 -1.034 -0.406) 3.566 10.060 ( 0.382 -0.400 1.741) 1.827 10.241 ( -0.897 -1.340 -3.887) 4.208 10.974 ( -4.664 0.868 1.974) 5.139 11.163 ( -6.528 1.120 0.460) 6.639 11.313 ( 3.036 1.036 4.366) 5.418 11.567 ( 2.567 1.637 -0.018) 3.045 11.762 ( -3.217 -0.215 0.603) 3.280 11.921 ( -2.977 4.071 2.028) 5.436 11.968 ( -0.658 0.145 -0.372) 0.770 12.080 ( 0.990 0.732 2.152) 2.480 12.779 ( -3.192 3.384 2.046) 5.082 13.241 ( -3.608 6.298 -1.698) 7.454 13.352 ( -1.121 -1.528 1.557) 2.453 13.403 ( -1.063 -1.137 1.299) 2.027 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 8.484 -0.000 -0.000) 8.484 3.154 ( 10.650 -0.000 -0.000) 10.650 3.201 ( -12.361 0.000 0.000) 12.361 3.636 ( -10.098 0.000 0.000) 10.098 3.762 ( 1.297 -0.000 -0.000) 1.297 3.846 ( 0.802 -0.000 -0.000) 0.802 3.995 ( 6.559 -0.000 -0.000) 6.559 4.052 ( 8.227 -0.000 -0.000) 8.227 4.695 ( 13.220 -0.000 -0.000) 13.220 5.016 ( -4.659 0.000 0.000) 4.659 5.447 ( -0.123 0.000 0.000) 0.123 5.486 ( -2.944 0.000 0.000) 2.944 9.176 ( 3.758 -0.000 -0.000) 3.758 9.440 ( -0.545 0.000 0.000) 0.545 9.465 ( 5.798 -0.000 -0.000) 5.798 9.701 ( 5.569 -0.000 -0.000) 5.569 10.080 ( 1.437 -0.000 -0.000) 1.437 10.192 ( -2.296 0.000 0.000) 2.296 10.908 ( -4.154 0.000 0.000) 4.154 11.040 ( -7.897 0.000 0.000) 7.897 11.377 ( 1.985 -0.000 -0.000) 1.985 11.611 ( 0.634 -0.000 -0.000) 0.634 11.676 ( -6.812 0.000 0.000) 6.812 11.875 ( -5.590 0.000 0.000) 5.590 11.953 ( -0.766 0.000 0.000) 0.766 12.107 ( 0.786 -0.000 -0.000) 0.786 12.765 ( -0.224 0.000 0.000) 0.224 13.131 ( -9.868 0.000 0.000) 9.868 13.350 ( 0.127 -0.000 -0.000) 0.127 13.379 ( -3.246 0.000 0.000) 3.246 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -0.000 0.000 0.000) 0.000 2.951 ( -0.000 0.000 0.000) 0.000 3.537 ( -0.000 0.000 0.000) 0.000 3.555 ( -0.000 0.000 0.000) 0.000 3.784 ( -0.000 0.000 -0.000) 0.000 3.881 ( -0.000 -0.000 0.000) 0.000 3.908 ( 0.000 0.000 -0.000) 0.000 4.082 ( -0.000 -0.000 0.000) 0.000 4.309 ( -0.000 0.000 0.000) 0.000 5.086 ( -0.000 0.000 0.000) 0.000 5.416 ( -0.000 0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 9.095 ( -0.000 0.000 0.000) 0.000 9.370 ( -0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 -0.000) 0.000 9.594 ( -0.000 0.000 0.000) 0.000 10.061 ( -0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 -0.000) 0.000 11.029 ( -0.000 0.000 0.000) 0.000 11.234 ( -0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 -0.000) 0.000 11.545 ( -0.000 0.000 0.000) 0.000 11.787 ( 0.000 0.000 -0.000) 0.000 11.974 ( -0.000 0.000 0.000) 0.000 11.974 ( -0.000 0.000 0.000) 0.000 12.081 ( 0.000 0.000 -0.000) 0.000 12.837 ( -0.000 0.000 0.000) 0.000 13.309 ( -0.000 0.000 -0.000) 0.000 13.345 ( -0.000 -0.000 0.000) 0.000 13.410 ( -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: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 -0.000 36.074) 36.074 0.700 ( -0.000 -0.000 36.074) 36.074 0.904 ( -0.000 -0.000 46.262) 46.262 4.180 ( 0.000 0.000 -1.927) 1.927 4.284 ( 0.000 0.000 -7.095) 7.095 4.284 ( 0.000 0.000 -7.095) 7.095 4.732 ( -0.000 0.000 3.027) 3.027 4.732 ( -0.000 -0.000 3.027) 3.027 5.160 ( 0.000 0.000 -4.662) 4.662 5.472 ( 0.000 0.000 -3.350) 3.350 5.492 ( 0.000 0.000 -1.800) 1.800 5.492 ( 0.000 0.000 -1.800) 1.800 9.100 ( -0.000 -0.000 3.947) 3.947 9.100 ( -0.000 -0.000 3.947) 3.947 9.841 ( 0.000 0.000 0.251) 0.251 9.841 ( -0.000 -0.000 0.251) 0.251 9.915 ( 0.000 0.000 -3.126) 3.126 10.402 ( 0.000 0.000 -1.776) 1.776 11.116 ( -0.000 -0.000 0.681) 0.681 11.116 ( -0.000 -0.000 0.681) 0.681 11.233 ( -0.000 -0.000 0.121) 0.121 11.300 ( 0.000 0.000 -1.816) 1.816 11.300 ( 0.000 0.000 -1.816) 1.816 11.613 ( -0.000 -0.000 13.261) 13.261 11.983 ( 0.000 0.000 -1.120) 1.120 11.983 ( 0.000 -0.000 -1.120) 1.120 12.368 ( 0.000 0.000 -0.435) 0.435 12.368 ( 0.000 -0.000 -0.435) 0.435 13.244 ( 0.000 0.000 -11.060) 11.060 14.061 ( 0.000 0.000 -1.129) 1.129 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 10.111 5.838 22.619) 25.455 1.148 ( 16.239 9.375 29.296) 34.783 1.745 ( 31.484 18.177 34.349) 50.015 3.993 ( -10.609 -6.125 -6.061) 13.668 4.233 ( 0.595 0.343 -5.256) 5.300 4.262 ( -2.682 -1.548 -4.547) 5.501 4.706 ( 2.131 1.230 -2.033) 3.192 4.889 ( 5.530 3.193 3.878) 7.470 5.115 ( -1.168 -0.675 -4.852) 5.036 5.319 ( -10.994 -6.347 -3.876) 13.273 5.423 ( -1.408 -0.813 -3.952) 4.273 5.516 ( 0.337 0.195 -0.384) 0.547 9.110 ( -0.525 -0.303 4.379) 4.421 9.162 ( 1.935 1.117 4.935) 5.418 9.807 ( 0.395 0.228 -2.624) 2.663 9.894 ( 0.929 0.537 -1.828) 2.120 9.955 ( 5.554 3.206 1.414) 6.567 10.365 ( -1.990 -1.149 -2.782) 3.609 11.028 ( -8.974 -5.181 3.182) 10.840 11.089 ( -1.870 -1.080 0.789) 2.299 11.190 ( 2.188 1.263 1.185) 2.790 11.293 ( 0.122 0.071 -1.329) 1.336 11.321 ( -0.418 -0.241 -0.596) 0.767 11.742 ( 2.868 1.656 12.986) 13.402 11.972 ( -1.904 -1.099 1.009) 2.419 12.062 ( 5.581 3.222 -4.764) 8.014 12.354 ( -2.763 -1.595 -1.132) 3.385 12.386 ( 3.538 2.043 -1.419) 4.325 13.175 ( 0.889 0.513 -11.961) 12.005 13.992 ( -5.303 -3.061 -1.901) 6.411 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 24.784 14.309 6.844) 29.425 1.728 ( 20.003 11.549 22.396) 32.172 2.604 ( 28.131 16.241 22.250) 39.372 3.700 ( -11.691 -6.750 -6.675) 15.060 4.125 ( -7.198 -4.156 -2.310) 8.626 4.200 ( -0.505 -0.291 -5.719) 5.748 4.773 ( 5.594 3.230 -7.113) 9.608 4.955 ( -14.112 -8.147 -1.575) 16.370 4.970 ( -0.712 -0.411 1.861) 2.035 5.106 ( -0.816 -0.471 -4.863) 4.953 5.384 ( 0.359 0.207 -3.557) 3.581 5.503 ( -1.644 -0.949 1.249) 2.272 9.143 ( 0.989 0.571 5.058) 5.185 9.241 ( 2.394 1.382 3.784) 4.686 9.818 ( 2.507 1.447 -4.962) 5.745 9.936 ( 3.763 2.173 -2.360) 4.944 10.086 ( 4.583 2.646 3.259) 6.215 10.285 ( -2.868 -1.656 -4.322) 5.445 10.848 ( -8.465 -4.888 1.551) 9.897 11.052 ( -2.399 -1.385 3.149) 4.194 11.240 ( 0.526 0.304 2.315) 2.393 11.286 ( -0.387 -0.223 -0.184) 0.483 11.319 ( 0.797 0.460 1.478) 1.741 11.865 ( 2.070 1.195 6.900) 7.302 11.900 ( -6.207 -3.583 2.533) 7.601 12.170 ( 5.871 3.389 0.724) 6.817 12.243 ( -4.837 -2.793 -3.399) 6.538 12.504 ( 7.300 4.215 -0.055) 8.430 13.137 ( 1.417 0.818 -9.050) 9.197 13.806 ( -9.939 -5.738 -2.093) 11.666 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 25.681 14.827 3.213) 29.828 2.301 ( 19.633 11.335 16.733) 28.177 3.238 ( 18.306 10.569 8.412) 22.750 3.396 ( -11.614 -6.705 -5.890) 14.647 3.928 ( -8.188 -4.728 -2.101) 9.686 4.138 ( -1.097 -0.633 -7.551) 7.657 4.616 ( -12.335 -7.122 -0.439) 14.250 4.873 ( 6.507 3.757 -9.559) 12.158 4.891 ( -6.334 -3.657 0.627) 7.341 5.119 ( 3.049 1.760 -0.358) 3.539 5.376 ( 0.169 0.098 -3.588) 3.594 5.461 ( -3.337 -1.927 3.098) 4.944 9.223 ( 2.998 1.731 5.954) 6.887 9.306 ( 1.842 1.063 0.855) 2.292 9.847 ( 3.221 1.859 -6.007) 7.065 10.005 ( 3.391 1.958 -4.079) 5.654 10.191 ( -2.443 -1.410 -5.961) 6.595 10.199 ( 3.396 1.961 4.369) 5.871 10.682 ( -6.263 -3.616 0.326) 7.239 11.025 ( -2.872 -1.658 6.477) 7.276 11.247 ( -1.226 -0.708 4.139) 4.375 11.274 ( -0.984 -0.568 1.620) 1.979 11.369 ( 1.780 1.028 3.310) 3.896 11.715 ( -10.282 -5.936 -0.436) 11.881 11.930 ( 1.413 0.816 2.557) 3.034 12.139 ( -3.003 -1.734 -1.023) 3.616 12.343 ( 8.233 4.753 4.057) 10.336 12.694 ( 8.613 4.972 2.086) 10.161 13.100 ( -0.971 -0.561 -6.083) 6.185 13.540 ( -12.365 -7.139 -1.001) 14.312 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 21.566 12.451 4.134) 25.243 2.781 ( 13.179 7.609 9.769) 18.084 3.133 ( -7.525 -4.345 -2.008) 8.919 3.371 ( -9.317 -5.379 -2.973) 11.161 3.886 ( 7.572 4.372 -2.942) 9.225 4.066 ( 0.026 0.015 -9.330) 9.330 4.427 ( -4.092 -2.363 0.481) 4.749 4.714 ( -10.141 -5.855 1.027) 11.755 4.958 ( 6.815 3.935 -10.138) 12.833 5.226 ( 5.299 3.059 2.864) 6.756 5.321 ( -2.781 -1.606 -4.681) 5.677 5.400 ( -4.250 -2.454 4.967) 6.982 9.323 ( -0.191 -0.110 -2.057) 2.069 9.341 ( 3.510 2.026 6.313) 7.502 9.891 ( 4.207 2.429 -5.756) 7.532 10.003 ( -0.310 -0.179 -7.268) 7.277 10.102 ( -1.722 -0.994 -7.364) 7.628 10.287 ( 1.150 0.664 6.137) 6.279 10.616 ( 1.075 0.621 -0.507) 1.341 10.983 ( -5.446 -3.144 6.627) 9.136 11.246 ( -1.614 -0.932 5.334) 5.650 11.272 ( -0.919 -0.530 5.441) 5.544 11.433 ( 1.536 0.887 5.145) 5.442 11.490 ( -7.938 -4.583 -2.342) 9.461 11.975 ( 1.616 0.933 1.598) 2.457 12.079 ( -2.814 -1.625 1.283) 3.494 12.585 ( 10.883 6.283 4.544) 13.363 12.898 ( 7.909 4.566 3.126) 9.652 12.982 ( -7.146 -4.126 -4.917) 9.605 13.283 ( -10.042 -5.798 2.050) 11.775 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -12.888 -7.441 -1.676) 14.976 2.901 ( 4.036 2.330 5.636) 7.313 3.022 ( -7.391 -4.267 -5.538) 10.174 3.286 ( 12.733 7.351 6.696) 16.155 4.045 ( 7.094 4.096 -4.778) 9.483 4.058 ( 4.925 2.844 -7.363) 9.304 4.423 ( -16.608 -9.588 -0.859) 19.196 4.447 ( 5.891 3.401 -1.798) 7.036 5.050 ( 7.015 4.050 -9.539) 12.515 5.219 ( -3.242 -1.872 -3.290) 4.984 5.334 ( -4.696 -2.711 5.563) 7.769 5.362 ( 4.594 2.652 2.913) 6.052 9.276 ( -2.379 -1.374 -2.634) 3.806 9.418 ( -0.559 -0.323 3.257) 3.321 9.946 ( 0.686 0.396 -6.130) 6.181 9.958 ( 4.623 2.669 -6.171) 8.159 10.024 ( -0.572 -0.330 -7.849) 7.876 10.330 ( -0.741 -0.428 6.542) 6.597 10.703 ( 6.013 3.472 -0.584) 6.968 10.862 ( -7.673 -4.430 4.346) 9.869 11.245 ( -1.392 -0.804 5.166) 5.411 11.301 ( -0.951 -0.549 8.239) 8.312 11.354 ( -3.363 -1.942 -1.206) 4.067 11.506 ( 1.953 1.128 5.533) 5.975 12.022 ( -3.148 -1.818 1.444) 3.912 12.027 ( 2.282 1.318 1.298) 2.937 12.739 ( -11.111 -6.415 -2.810) 13.134 12.878 ( 12.279 7.089 4.459) 14.864 13.082 ( 6.982 4.031 3.033) 8.613 13.113 ( -7.923 -4.575 4.372) 10.140 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -18.924 -10.926 -2.742) 22.023 2.449 ( -24.001 -13.857 -5.420) 28.239 3.305 ( 13.035 7.526 5.126) 15.901 3.533 ( 0.761 0.439 3.575) 3.682 3.962 ( -17.145 -9.899 -0.143) 19.798 4.143 ( 4.556 2.630 -3.561) 6.353 4.245 ( 13.252 7.651 -5.045) 16.112 4.622 ( 10.186 5.881 -3.938) 12.403 5.145 ( 6.704 3.871 -8.867) 11.771 5.153 ( -1.459 -0.842 -1.351) 2.159 5.261 ( -5.121 -2.957 6.030) 8.445 5.451 ( 2.014 1.163 1.388) 2.708 9.199 ( -3.103 -1.792 -1.108) 3.751 9.347 ( -4.965 -2.866 -2.559) 6.278 9.943 ( -0.096 -0.055 -8.581) 8.582 9.983 ( 3.597 2.077 -0.177) 4.157 10.031 ( 2.965 1.712 -5.821) 6.754 10.338 ( -1.681 -0.971 4.475) 4.878 10.747 ( -3.966 -2.290 3.848) 5.981 10.843 ( 5.679 3.279 1.863) 6.817 11.255 ( -0.075 -0.043 3.501) 3.502 11.284 ( -1.273 -0.735 -2.270) 2.704 11.335 ( -2.222 -1.283 9.201) 9.552 11.591 ( 3.142 1.814 3.281) 4.892 11.951 ( -3.968 -2.291 0.047) 4.582 12.096 ( 3.291 1.900 0.676) 3.860 12.497 ( -9.282 -5.359 0.861) 10.752 12.957 ( -9.020 -5.208 5.390) 11.727 13.136 ( 7.044 4.067 2.951) 8.653 13.288 ( 11.124 6.423 3.005) 13.192 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -26.403 -15.244 -3.921) 30.739 1.864 ( -23.731 -13.701 -5.022) 27.858 3.054 ( -35.861 -20.705 2.219) 41.469 3.608 ( 11.591 6.692 4.116) 14.003 3.934 ( 7.004 4.044 -1.588) 8.242 4.216 ( 3.742 2.160 -2.090) 4.799 4.609 ( 18.861 10.889 1.230) 21.814 4.800 ( 7.101 4.100 -4.658) 9.430 5.105 ( -3.780 -2.183 0.958) 4.469 5.204 ( -2.063 -1.191 4.264) 4.884 5.232 ( 5.926 3.421 -8.004) 10.530 5.478 ( 0.352 0.203 0.137) 0.429 9.134 ( -2.472 -1.427 0.973) 3.016 9.213 ( -4.493 -2.594 -3.765) 6.410 9.892 ( 0.436 0.252 -8.200) 8.215 10.022 ( -0.865 -0.499 -4.142) 4.261 10.049 ( 0.118 0.068 3.768) 3.770 10.325 ( -0.507 -0.293 1.110) 1.255 10.751 ( 2.036 1.176 3.074) 3.870 10.969 ( 3.794 2.190 4.028) 5.952 11.243 ( -1.057 -0.610 -3.027) 3.264 11.283 ( 0.865 0.499 1.702) 1.974 11.333 ( -2.449 -1.414 7.120) 7.660 11.692 ( 5.051 2.916 0.163) 5.835 11.836 ( -5.942 -3.431 -1.002) 6.934 12.178 ( 4.007 2.313 -0.936) 4.720 12.352 ( -5.190 -2.996 3.962) 7.184 12.779 ( -9.849 -5.686 5.237) 12.521 13.250 ( 3.139 1.812 0.505) 3.659 13.582 ( 12.320 7.113 2.455) 14.437 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -27.855 -16.082 -9.216) 33.458 1.244 ( -26.818 -15.483 2.550) 31.071 2.201 ( -42.619 -24.606 12.249) 50.713 3.876 ( 10.567 6.101 2.002) 12.365 4.078 ( 7.181 4.146 -3.951) 9.185 4.286 ( 3.167 1.828 -0.427) 3.681 4.839 ( -0.883 -0.510 -5.734) 5.824 4.989 ( -4.605 -2.658 3.721) 6.490 5.027 ( 12.336 7.122 1.172) 14.292 5.230 ( 3.268 1.887 1.734) 4.153 5.319 ( 6.007 3.468 -5.854) 9.077 5.487 ( 0.838 0.484 -0.893) 1.317 9.103 ( -1.452 -0.838 2.633) 3.122 9.115 ( -2.532 -1.462 -1.735) 3.400 9.861 ( 1.204 0.695 -6.531) 6.677 9.957 ( -2.730 -1.576 -2.338) 3.925 10.017 ( -4.969 -2.869 4.883) 7.534 10.347 ( 2.301 1.328 -1.226) 2.926 10.851 ( 4.751 2.743 2.776) 6.148 11.060 ( 2.108 1.217 3.611) 4.355 11.192 ( -1.720 -0.993 -3.303) 3.854 11.305 ( 0.453 0.261 0.255) 0.581 11.330 ( -0.898 -0.518 4.132) 4.260 11.696 ( -6.219 -3.591 1.802) 7.404 11.817 ( 6.125 3.536 -1.116) 7.160 12.255 ( 3.832 2.213 -2.712) 5.190 12.287 ( -3.226 -1.862 2.122) 4.287 12.597 ( -8.732 -5.042 4.080) 10.877 13.299 ( 1.850 1.068 -2.637) 3.393 13.840 ( 9.434 5.447 1.141) 10.953 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 -1.454 32.832) 32.864 1.256 ( -0.000 11.868 30.132) 32.385 2.001 ( -0.000 34.950 32.348) 47.623 4.044 ( 0.000 -7.327 -4.026) 8.360 4.053 ( 0.000 -6.310 -9.381) 11.306 4.276 ( 0.000 1.655 -7.247) 7.434 4.678 ( 0.000 -2.710 -0.761) 2.815 4.928 ( -0.000 7.472 3.624) 8.304 5.085 ( 0.000 -0.219 -4.995) 5.000 5.323 ( 0.000 -8.112 -5.930) 10.048 5.429 ( 0.000 -6.551 -0.242) 6.555 5.436 ( 0.000 -0.215 -4.148) 4.154 9.142 ( -0.000 -1.057 5.036) 5.146 9.188 ( -0.000 1.041 5.667) 5.762 9.771 ( 0.000 -3.254 -3.190) 4.557 9.874 ( 0.000 0.253 -1.982) 1.998 9.970 ( -0.000 7.753 1.737) 7.945 10.343 ( 0.000 -2.771 -3.259) 4.278 11.083 ( -0.000 -6.833 3.063) 7.488 11.113 ( 0.000 -2.010 -0.430) 2.055 11.156 ( -0.000 1.312 2.751) 3.048 11.269 ( 0.000 0.751 -2.635) 2.740 11.358 ( -0.000 3.761 0.985) 3.888 11.819 ( -0.000 0.469 13.675) 13.683 11.908 ( 0.000 -4.166 -0.755) 4.233 12.127 ( -0.000 11.325 0.420) 11.332 12.261 ( 0.000 -6.282 -3.665) 7.273 12.478 ( -0.000 9.384 0.618) 9.404 13.088 ( 0.000 1.747 -14.074) 14.182 13.982 ( 0.000 -4.976 -3.137) 5.883 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 8.892 13.118 20.906) 26.233 1.700 ( 14.063 11.864 25.745) 31.644 2.618 ( 13.141 26.358 23.274) 37.538 3.776 ( -10.571 -6.901 -6.929) 14.400 4.056 ( 4.622 -6.150 -5.867) 9.675 4.197 ( -3.344 -1.898 -7.351) 8.296 4.657 ( 3.029 -2.686 -5.201) 6.591 4.992 ( 0.391 0.842 -1.158) 1.485 5.074 ( -2.174 2.367 0.199) 3.220 5.080 ( -9.669 -11.404 -5.197) 15.829 5.349 ( 0.306 -1.307 -3.319) 3.580 5.464 ( 3.478 -3.551 -0.820) 5.038 9.165 ( 0.520 -1.101 5.523) 5.655 9.244 ( 1.402 0.455 4.690) 4.916 9.736 ( 2.321 -2.672 -3.686) 5.110 9.880 ( 2.262 0.113 -2.793) 3.596 10.081 ( 2.765 6.231 1.065) 6.900 10.277 ( -1.673 -2.555 -4.032) 5.059 10.957 ( -7.799 -5.007 3.141) 9.786 11.087 ( -1.445 -0.660 0.823) 1.789 11.221 ( 2.658 -0.546 2.846) 3.932 11.293 ( 1.759 3.390 -0.584) 3.864 11.387 ( -3.039 5.263 3.215) 6.875 11.883 ( 1.043 -4.276 1.637) 4.696 11.904 ( 0.730 -1.300 8.554) 8.683 12.178 ( 0.456 -6.935 -4.906) 8.507 12.238 ( -0.965 10.486 3.038) 10.960 12.569 ( -1.774 13.018 1.935) 13.280 13.054 ( 2.732 3.293 -11.334) 12.115 13.858 ( -5.357 -6.541 -3.627) 9.200 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 17.835 18.215 10.604) 27.610 2.226 ( 16.531 11.897 20.225) 28.703 3.167 ( 13.099 15.729 11.547) 23.501 3.486 ( -11.092 -6.176 -5.720) 13.925 3.978 ( -4.602 -5.569 -4.195) 8.354 4.073 ( -0.332 -3.253 -9.356) 9.911 4.643 ( 3.653 -6.750 -8.650) 11.564 4.746 ( -8.841 -9.929 -3.785) 13.823 4.979 ( -2.136 0.187 -1.417) 2.570 5.074 ( 0.775 -0.128 0.942) 1.226 5.352 ( 0.921 1.410 -2.731) 3.208 5.471 ( 1.084 -3.102 0.990) 3.431 9.219 ( 2.786 -0.844 5.881) 6.562 9.296 ( 1.433 0.321 2.665) 3.043 9.745 ( 4.169 -1.413 -5.025) 6.681 9.907 ( 4.188 -1.847 -4.395) 6.346 10.150 ( 0.547 -1.485 -2.437) 2.906 10.225 ( -0.096 3.969 -2.245) 4.561 10.797 ( -8.804 -2.375 3.072) 9.623 11.062 ( -1.265 -2.635 3.522) 4.577 11.266 ( 1.272 -0.399 3.799) 4.026 11.370 ( 0.228 5.400 3.183) 6.273 11.406 ( -3.439 5.722 4.129) 7.850 11.805 ( -6.519 -6.225 1.117) 9.083 11.941 ( 0.092 0.607 2.764) 2.832 12.106 ( 1.304 -4.420 -1.261) 4.778 12.355 ( 1.891 8.878 3.839) 9.856 12.713 ( 1.439 12.316 3.948) 13.013 13.073 ( 1.348 3.967 -6.985) 8.145 13.643 ( -9.330 -7.257 -2.716) 12.128 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 19.638 16.551 6.336) 26.453 2.715 ( 14.235 10.817 14.351) 22.926 3.216 ( -9.774 -5.313 -2.754) 11.461 3.441 ( -1.218 2.608 0.629) 2.947 3.823 ( -0.678 -1.570 -3.848) 4.211 3.990 ( 0.485 -1.044 -11.190) 11.249 4.449 ( -4.966 -8.175 -3.114) 10.059 4.667 ( 5.983 -8.637 -7.315) 12.803 4.909 ( -4.823 2.212 -3.134) 6.163 5.142 ( 6.302 -2.389 3.158) 7.443 5.338 ( -2.221 1.528 -3.417) 4.353 5.457 ( -1.054 -1.833 2.638) 3.381 9.289 ( 2.333 -1.676 1.059) 3.062 9.349 ( 2.355 1.271 5.429) 6.053 9.775 ( 5.081 -0.937 -6.498) 8.302 9.912 ( 3.189 -3.026 -6.727) 8.036 10.083 ( -2.018 -0.997 -5.645) 6.077 10.282 ( 2.632 1.741 -0.090) 3.157 10.681 ( -5.926 0.872 3.746) 7.065 11.032 ( -1.707 -4.688 5.065) 7.110 11.312 ( 0.567 0.228 5.584) 5.617 11.395 ( -6.987 6.201 6.379) 11.312 11.468 ( 0.988 3.674 4.541) 5.924 11.600 ( -10.170 -2.803 -1.263) 10.625 11.967 ( 1.002 -0.058 1.524) 1.825 12.098 ( -0.079 -2.079 2.548) 3.290 12.535 ( 6.748 7.805 4.517) 11.263 12.874 ( 2.653 6.747 2.920) 7.816 13.058 ( -4.074 4.369 -3.433) 6.890 13.403 ( -9.550 -5.809 0.448) 11.187 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.781 ( 17.105 11.203 5.431) 21.156 2.873 ( -10.882 -4.507 0.514) 11.790 3.181 ( -6.168 -1.743 1.921) 6.691 3.228 ( -1.227 3.360 2.781) 4.531 3.898 ( 7.943 1.731 -6.735) 10.557 3.964 ( 4.290 3.713 -9.103) 10.726 4.364 ( 3.409 -1.940 -3.272) 5.108 4.566 ( -6.939 -8.459 -1.968) 11.116 4.857 ( 3.600 -1.707 -8.256) 9.167 5.225 ( 3.722 -3.928 -0.882) 5.483 5.294 ( -1.244 0.812 1.482) 2.098 5.445 ( -1.690 1.431 2.764) 3.542 9.278 ( -0.918 -1.240 -1.597) 2.221 9.431 ( 0.984 -1.028 4.399) 4.623 9.811 ( 6.073 -1.826 -7.330) 9.693 9.892 ( 2.625 0.653 -6.638) 7.168 10.007 ( -2.342 1.107 -6.318) 6.828 10.328 ( 2.553 -2.772 1.640) 4.110 10.682 ( 0.657 3.493 3.521) 5.003 10.973 ( -4.557 -3.173 4.691) 7.269 11.293 ( -6.107 -2.182 1.275) 6.609 11.385 ( -1.477 -0.374 9.308) 9.432 11.466 ( -6.996 4.632 1.966) 8.618 11.547 ( 0.267 2.816 6.014) 6.646 11.989 ( 1.335 -1.702 1.303) 2.526 12.084 ( -2.055 -0.048 2.559) 3.283 12.783 ( 10.071 6.314 4.752) 12.801 12.839 ( -7.810 -2.703 -3.090) 8.824 13.086 ( 1.011 7.104 3.816) 8.127 13.241 ( -7.391 -2.418 3.876) 8.689 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( -18.173 -10.657 -2.222) 21.184 2.761 ( -23.908 -5.234 -1.598) 24.526 3.164 ( 14.385 6.138 3.595) 16.048 3.514 ( 8.268 8.018 5.208) 12.640 4.019 ( 8.583 1.172 -5.352) 10.183 4.079 ( 9.741 6.962 -4.608) 12.829 4.227 ( -20.856 -7.400 -2.512) 22.272 4.472 ( 10.085 3.730 -4.391) 11.615 4.886 ( 9.628 -6.306 -7.274) 13.615 5.204 ( -0.303 0.426 -3.732) 3.768 5.307 ( -0.536 -2.612 5.049) 5.710 5.467 ( -0.226 2.763 1.134) 2.995 9.229 ( -2.558 -0.719 -0.734) 2.757 9.378 ( -4.365 -3.426 -2.443) 6.063 9.867 ( 4.958 -0.026 -5.249) 7.220 9.936 ( 4.236 2.476 -4.750) 6.829 9.960 ( 0.171 2.715 -5.033) 5.721 10.335 ( 1.397 -5.035 2.923) 5.987 10.796 ( 4.962 3.967 3.929) 7.470 10.884 ( -7.485 1.365 3.188) 8.249 11.189 ( -0.840 -6.052 -0.026) 6.110 11.405 ( -2.251 -1.844 7.805) 8.330 11.428 ( -5.668 4.024 4.671) 8.375 11.607 ( 0.257 1.593 4.798) 5.062 11.975 ( -1.503 -3.312 1.057) 3.788 12.085 ( 0.383 1.790 0.573) 1.918 12.623 ( -10.158 -3.516 -0.106) 10.750 13.053 ( 6.517 2.290 5.271) 8.689 13.124 ( -4.442 1.297 3.983) 6.106 13.211 ( 4.523 3.520 3.312) 6.620 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( -23.530 -11.473 -1.593) 26.227 2.272 ( -28.424 -2.769 -2.166) 28.641 3.441 ( 3.289 -0.502 1.013) 3.478 3.498 ( -15.596 -4.159 3.157) 16.447 3.901 ( -1.444 3.107 -0.268) 3.437 4.123 ( 6.656 0.622 -3.818) 7.699 4.405 ( 18.087 10.469 0.372) 20.901 4.667 ( 10.335 5.186 -5.179) 12.670 4.948 ( 9.751 -6.812 -4.737) 12.803 5.172 ( -1.164 -1.902 -1.846) 2.895 5.301 ( -1.908 2.154 2.194) 3.618 5.484 ( -0.447 1.079 -0.265) 1.197 9.178 ( -2.926 -0.437 0.805) 3.066 9.245 ( -4.838 -1.786 -3.514) 6.240 9.858 ( -0.564 2.421 -7.453) 7.857 9.982 ( 2.124 1.443 -5.514) 6.082 10.029 ( 4.240 1.285 1.906) 4.823 10.324 ( 0.459 -3.641 2.136) 4.246 10.810 ( -4.807 2.020 2.819) 5.927 10.946 ( 4.896 2.461 4.790) 7.278 11.150 ( 3.152 -5.234 -1.856) 6.386 11.380 ( -4.575 2.705 2.622) 5.926 11.400 ( -2.957 -3.733 7.684) 9.040 11.658 ( 2.108 0.970 2.351) 3.303 11.896 ( -4.623 -2.455 0.294) 5.243 12.129 ( 2.909 1.505 -1.308) 3.526 12.453 ( -7.399 -2.891 3.172) 8.554 12.942 ( -10.452 -4.151 4.989) 12.303 13.227 ( 2.129 2.479 0.570) 3.317 13.432 ( 13.482 3.213 3.119) 14.206 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -27.622 -5.948 1.541) 28.297 1.734 ( -32.063 -0.355 -0.512) 32.069 2.828 ( -40.596 -9.353 9.421) 42.712 3.698 ( 13.423 -0.635 -0.471) 13.447 4.002 ( 5.433 4.748 -1.554) 7.381 4.213 ( 5.472 0.745 -2.327) 5.993 4.794 ( 6.654 4.064 -5.269) 9.410 4.835 ( 16.205 6.641 0.609) 17.524 5.017 ( 6.494 -3.428 -2.354) 7.711 5.102 ( -1.552 -4.971 0.138) 5.209 5.322 ( -0.041 4.849 -0.843) 4.921 5.479 ( -0.114 0.434 -1.152) 1.236 9.124 ( -2.454 -1.268 -0.287) 2.777 9.171 ( -3.161 1.336 1.640) 3.803 9.831 ( -0.424 3.529 -6.780) 7.655 9.971 ( -1.269 0.905 -3.163) 3.526 10.083 ( -0.992 -1.218 3.975) 4.274 10.315 ( 0.960 -0.473 -0.933) 1.420 10.814 ( 2.383 -0.136 2.102) 3.180 11.046 ( 2.912 -1.578 3.953) 5.157 11.157 ( 2.065 -0.346 -1.994) 2.891 11.343 ( -3.226 1.135 0.863) 3.527 11.362 ( -1.771 -4.119 5.500) 7.096 11.742 ( 5.368 1.653 0.692) 5.659 11.795 ( -5.912 -0.868 2.509) 6.480 12.188 ( 3.892 1.549 -2.840) 5.061 12.345 ( -4.881 -3.426 2.549) 6.485 12.742 ( -10.936 -4.954 3.598) 12.534 13.259 ( 1.232 0.664 -3.174) 3.469 13.695 ( 12.763 1.330 1.547) 12.925 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -0.000 13.082 25.247) 28.435 1.872 ( -0.000 15.043 24.873) 29.068 2.900 ( -0.000 24.051 16.688) 29.274 3.829 ( 0.000 -4.373 -9.094) 10.091 3.841 ( 0.000 -7.800 -3.633) 8.604 4.137 ( 0.000 -4.058 -10.806) 11.543 4.553 ( 0.000 -6.978 -5.373) 8.807 4.944 ( 0.000 -3.977 -3.764) 5.476 5.032 ( 0.000 -11.803 -8.419) 14.498 5.129 ( -0.000 -0.194 3.902) 3.907 5.314 ( -0.000 -1.864 2.218) 2.898 5.387 ( 0.000 0.918 -3.820) 3.928 9.173 ( -0.000 -2.653 5.057) 5.710 9.264 ( -0.000 -0.274 4.653) 4.661 9.665 ( 0.000 -3.023 -2.906) 4.193 9.831 ( 0.000 -2.201 -3.228) 3.907 10.114 ( -0.000 3.789 -0.938) 3.903 10.248 ( 0.000 -0.421 -3.559) 3.584 11.016 ( -0.000 -4.216 4.809) 6.396 11.103 ( -0.000 1.014 -0.231) 1.040 11.194 ( -0.000 -0.306 1.380) 1.413 11.323 ( -0.000 5.518 1.666) 5.764 11.508 ( -0.000 7.837 4.786) 9.183 11.842 ( -0.000 -3.213 2.406) 4.014 11.956 ( -0.000 -0.236 9.081) 9.084 12.069 ( 0.000 -5.370 -6.541) 8.463 12.383 ( -0.000 10.620 3.741) 11.260 12.755 ( -0.000 15.120 4.682) 15.828 12.990 ( 0.000 5.617 -11.539) 12.834 13.810 ( 0.000 -7.026 -4.571) 8.382 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 6.673 17.397 19.071) 26.662 2.261 ( 9.767 14.199 22.016) 27.959 3.230 ( 5.655 15.797 7.587) 18.414 3.577 ( -10.263 -4.885 -5.038) 12.433 3.876 ( 6.044 -4.587 -5.707) 9.494 3.991 ( -2.345 -5.607 -12.826) 14.193 4.449 ( 2.099 -9.746 -7.358) 12.390 4.750 ( -8.270 -14.084 -6.143) 17.450 4.925 ( 3.624 -5.528 -1.123) 6.705 5.101 ( -2.250 -2.856 0.764) 3.715 5.360 ( 0.336 4.216 1.965) 4.664 5.407 ( 2.867 -0.147 -1.763) 3.369 9.191 ( 1.960 -3.131 4.867) 6.110 9.296 ( 1.069 -0.340 3.827) 3.988 9.641 ( 2.450 -2.225 -3.821) 5.055 9.796 ( 2.115 -4.203 -3.371) 5.789 10.115 ( 0.058 -1.633 -2.079) 2.644 10.240 ( 0.180 3.548 -4.380) 5.639 10.944 ( -7.198 -1.597 4.697) 8.742 11.097 ( -2.297 0.622 1.626) 2.883 11.244 ( 3.285 0.372 2.638) 4.229 11.410 ( 1.960 5.512 2.511) 6.366 11.590 ( -3.781 8.799 5.349) 10.970 11.830 ( -1.260 -3.640 2.541) 4.615 11.965 ( -1.304 -0.447 -1.163) 1.804 12.042 ( 2.342 -1.616 3.626) 4.609 12.478 ( -2.338 9.736 2.992) 10.451 12.888 ( -3.056 13.468 2.828) 14.097 13.045 ( 3.882 8.313 -5.417) 10.655 13.671 ( -4.807 -7.035 -4.240) 9.517 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 11.935 17.252 12.066) 24.201 2.708 ( 11.974 12.678 17.536) 24.731 3.320 ( -9.394 -4.039 -1.459) 10.329 3.477 ( 2.451 7.800 -0.490) 8.191 3.790 ( -3.204 -4.820 -10.187) 11.716 3.886 ( 2.685 -1.961 -8.802) 9.409 4.343 ( 2.744 -11.460 -7.405) 13.917 4.472 ( -2.707 -11.832 -5.654) 13.390 4.956 ( 3.809 -3.804 1.442) 5.573 5.038 ( -0.653 -3.653 -0.247) 3.719 5.391 ( -2.486 3.734 0.292) 4.495 5.440 ( 2.046 -0.569 0.177) 2.131 9.234 ( 2.985 -2.945 2.984) 5.147 9.351 ( 2.356 0.423 4.889) 5.443 9.640 ( 3.692 -2.566 -6.442) 7.856 9.783 ( 3.679 -3.935 -3.146) 6.238 10.075 ( -1.182 -0.817 -2.532) 2.911 10.246 ( 1.122 1.301 -5.413) 5.679 10.841 ( -7.753 0.713 5.235) 9.382 11.061 ( -3.010 -1.676 3.236) 4.726 11.323 ( 2.443 1.088 3.727) 4.587 11.512 ( 1.840 4.359 3.305) 5.771 11.619 ( -6.478 7.024 4.907) 10.741 11.728 ( -7.148 -0.934 -0.713) 7.244 11.962 ( 0.489 -0.244 1.559) 1.653 12.092 ( 1.247 -0.566 4.270) 4.484 12.568 ( 1.201 8.072 3.362) 8.827 12.964 ( -2.211 8.513 -0.434) 8.806 13.148 ( -0.398 9.098 -0.155) 9.108 13.483 ( -6.874 -5.690 -1.717) 9.088 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 13.238 11.818 6.933) 19.052 3.022 ( -6.715 0.941 3.953) 7.849 3.182 ( 5.315 4.701 8.291) 10.913 3.414 ( -12.364 -0.808 -1.918) 12.538 3.744 ( 6.154 1.149 -8.169) 10.292 3.869 ( 3.514 2.298 -9.250) 10.158 4.244 ( 3.084 -6.707 -4.353) 8.571 4.390 ( 7.496 -9.568 -6.549) 13.806 4.900 ( -7.568 0.283 -1.543) 7.729 5.066 ( 7.894 -7.688 1.318) 11.097 5.360 ( -3.712 2.130 0.142) 4.283 5.469 ( 1.010 0.524 0.881) 1.439 9.258 ( 1.244 -1.698 0.593) 2.187 9.429 ( 1.537 -0.580 4.704) 4.983 9.640 ( 5.836 -2.931 -6.554) 9.252 9.802 ( 3.762 -0.438 -4.251) 5.694 10.035 ( -2.287 2.163 -2.989) 4.341 10.239 ( 2.827 -2.585 -4.001) 5.539 10.782 ( -4.748 2.410 5.495) 7.651 11.012 ( -2.190 -3.581 3.572) 5.512 11.380 ( -0.650 0.682 3.640) 3.760 11.493 ( -9.068 -0.462 -0.398) 9.088 11.609 ( 0.010 2.249 5.906) 6.320 11.657 ( -6.613 6.134 2.873) 9.467 11.973 ( 0.124 -1.448 2.430) 2.831 12.117 ( -0.370 -0.423 2.285) 2.353 12.725 ( 6.566 5.386 4.174) 9.463 12.932 ( -6.657 1.948 -3.312) 7.686 13.204 ( -2.877 7.159 2.750) 8.191 13.345 ( -5.069 -2.021 1.919) 5.785 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.748 ( -17.138 -5.707 -0.765) 18.079 2.986 ( 8.630 2.121 3.698) 9.626 3.118 ( -16.361 0.909 -0.624) 16.398 3.488 ( 9.172 7.500 7.348) 13.942 3.842 ( 8.795 1.100 -5.643) 10.508 3.959 ( 8.474 6.970 -5.870) 12.443 4.290 ( 7.817 -1.125 -4.628) 9.154 4.374 ( 0.962 -4.354 -4.238) 6.152 4.739 ( -6.000 -1.888 -2.718) 6.852 5.114 ( 5.222 -5.433 -1.417) 7.668 5.340 ( -1.415 0.915 2.571) 3.074 5.492 ( 0.352 1.025 0.193) 1.100 9.254 ( -0.854 -0.238 0.318) 0.941 9.399 ( -3.367 -2.618 -1.983) 4.704 9.729 ( 8.202 0.125 -1.618) 8.361 9.846 ( 4.262 2.143 -5.311) 7.139 10.002 ( -2.910 4.401 -2.896) 6.019 10.247 ( 3.904 -4.892 -0.228) 6.263 10.806 ( 0.662 3.065 4.042) 5.116 10.972 ( -0.804 -3.664 3.032) 4.823 11.256 ( -11.519 -0.310 -0.818) 11.552 11.439 ( -0.206 -3.412 5.995) 6.901 11.607 ( -7.300 3.792 2.363) 8.559 11.653 ( -0.517 0.116 4.622) 4.653 11.969 ( -0.337 -2.254 2.306) 3.242 12.105 ( -1.109 -0.059 -0.285) 1.147 12.762 ( -9.605 -0.790 -1.471) 9.749 12.947 ( 10.316 2.215 4.282) 11.387 13.228 ( -2.810 2.924 2.195) 4.612 13.269 ( -4.683 -0.409 3.354) 5.775 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -21.667 -2.976 1.624) 21.931 2.700 ( -24.758 -0.730 0.058) 24.769 3.249 ( 12.212 0.245 -0.130) 12.215 3.664 ( 1.995 0.032 1.314) 2.389 3.976 ( 8.384 2.456 -3.115) 9.275 4.090 ( -16.966 -2.246 -3.972) 17.569 4.219 ( 13.814 7.976 -0.108) 15.952 4.501 ( 11.292 5.176 -3.449) 12.891 4.729 ( 7.019 -1.381 -1.387) 7.287 5.123 ( 2.383 -3.277 -2.609) 4.819 5.349 ( -0.751 0.594 2.766) 2.927 5.498 ( -0.316 0.398 -0.825) 0.969 9.229 ( -2.767 0.022 0.559) 2.824 9.296 ( -4.215 0.169 -2.483) 4.895 9.833 ( 3.199 2.519 -3.558) 5.407 9.911 ( 4.286 3.237 -5.807) 7.910 10.010 ( 0.747 3.611 1.026) 3.828 10.266 ( 2.995 -4.393 2.065) 5.703 10.879 ( 1.214 0.904 -1.271) 1.976 10.958 ( 0.552 -2.547 4.165) 4.914 11.088 ( -5.248 -1.044 1.275) 5.500 11.426 ( -1.267 -5.442 6.660) 8.693 11.520 ( -6.806 0.528 1.504) 6.990 11.658 ( -0.167 -1.700 2.636) 3.141 11.942 ( -2.361 -1.606 1.816) 3.384 12.094 ( 1.018 0.288 -2.208) 2.448 12.587 ( -9.453 -1.383 1.332) 9.646 13.074 ( -4.336 -3.686 2.758) 6.324 13.231 ( 3.249 2.454 2.376) 4.714 13.264 ( 5.129 -1.788 1.611) 5.666 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -25.170 3.535 5.082) 25.920 2.263 ( -28.441 2.700 1.900) 28.632 3.397 ( -14.979 -1.025 -0.627) 15.027 3.462 ( -0.150 -3.767 0.014) 3.770 3.936 ( 3.328 -0.994 -1.261) 3.695 4.116 ( 5.693 3.641 -2.416) 7.177 4.524 ( 17.254 -0.899 -0.776) 17.295 4.714 ( 9.092 5.429 -4.117) 11.362 4.880 ( 8.388 5.405 1.290) 10.062 5.091 ( -0.833 -2.931 -2.539) 3.966 5.359 ( -0.466 1.189 1.439) 1.924 5.480 ( -0.714 -0.433 -1.526) 1.740 9.169 ( -3.617 0.247 0.093) 3.627 9.254 ( -2.963 2.680 1.320) 4.208 9.849 ( -0.865 5.005 -5.661) 7.606 9.968 ( 1.730 3.740 -3.980) 5.729 10.086 ( 2.343 1.090 3.532) 4.376 10.283 ( 1.559 -2.383 0.660) 2.923 10.805 ( -2.881 -3.577 -1.676) 4.889 10.979 ( 3.230 -4.650 1.761) 5.929 11.125 ( 2.979 3.236 2.795) 5.211 11.379 ( -2.008 -6.399 5.809) 8.873 11.422 ( -5.018 -1.390 1.062) 5.314 11.675 ( 3.527 -1.823 1.452) 4.228 11.892 ( -3.898 0.330 2.328) 4.552 12.117 ( 3.280 0.409 -3.257) 4.641 12.436 ( -8.032 -2.384 2.468) 8.734 12.899 ( -10.850 -4.672 1.689) 11.933 13.232 ( 0.011 -1.219 -1.949) 2.299 13.469 ( 14.135 -2.468 1.443) 14.421 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( -0.000 15.476 21.111) 26.176 2.463 ( -0.000 15.149 20.931) 25.837 3.353 ( -0.000 12.586 0.740) 12.608 3.659 ( 0.000 -1.468 -8.203) 8.334 3.680 ( 0.000 -5.284 -0.565) 5.314 3.858 ( 0.000 -5.176 -17.277) 18.035 4.293 ( 0.000 -11.674 -4.494) 12.510 4.677 ( 0.000 -12.897 -8.796) 15.611 4.747 ( 0.000 -14.822 2.272) 14.995 5.099 ( -0.000 -2.551 1.536) 2.977 5.377 ( 0.000 2.089 -2.619) 3.350 5.434 ( -0.000 5.782 3.379) 6.697 9.169 ( -0.000 -4.047 4.778) 6.262 9.306 ( -0.000 -0.272 3.694) 3.704 9.573 ( 0.000 -2.311 -4.530) 5.085 9.718 ( 0.000 -5.284 -1.134) 5.404 10.089 ( 0.000 -1.420 -1.300) 1.925 10.233 ( 0.000 2.322 -5.916) 6.355 11.028 ( -0.000 -1.334 4.108) 4.319 11.154 ( -0.000 2.669 2.282) 3.512 11.233 ( -0.000 1.822 2.669) 3.232 11.451 ( -0.000 4.623 1.265) 4.793 11.743 ( -0.000 8.824 4.485) 9.898 11.821 ( -0.000 -2.527 0.821) 2.657 11.950 ( 0.000 0.413 -2.637) 2.669 12.063 ( -0.000 0.022 7.581) 7.581 12.618 ( -0.000 9.345 2.703) 9.728 13.013 ( 0.000 9.233 -7.794) 12.082 13.112 ( -0.000 13.230 5.396) 14.288 13.614 ( 0.000 -6.596 -4.871) 8.200 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 4.421 13.093 16.771) 21.731 2.786 ( 6.851 12.296 17.476) 22.439 3.420 ( -5.344 0.825 -2.150) 5.820 3.523 ( -1.602 7.083 -4.435) 8.509 3.698 ( -0.687 -1.707 -17.001) 17.100 3.746 ( 6.116 -2.292 -4.330) 7.837 4.160 ( 0.751 -11.495 -3.001) 11.904 4.399 ( -7.089 -14.243 -4.299) 16.480 4.738 ( 9.989 -13.285 2.202) 16.767 5.070 ( -2.376 -0.596 0.392) 2.481 5.402 ( 1.982 1.440 -1.424) 2.833 5.484 ( -2.312 4.123 2.082) 5.165 9.179 ( 2.169 -3.843 4.390) 6.224 9.348 ( 1.858 0.732 4.347) 4.784 9.527 ( 1.520 -3.118 -6.383) 7.265 9.686 ( 2.091 -4.130 0.678) 4.678 10.070 ( -0.168 -0.460 -1.174) 1.272 10.210 ( -0.209 1.124 -6.086) 6.192 10.988 ( -5.348 -0.432 3.794) 6.571 11.147 ( -4.896 1.259 2.304) 5.555 11.303 ( 3.350 1.809 1.438) 4.070 11.526 ( 2.786 3.387 1.631) 4.679 11.767 ( -3.762 0.118 -0.540) 3.802 11.824 ( -2.644 5.993 1.595) 6.742 11.963 ( 0.855 0.660 1.485) 1.836 12.107 ( 0.260 -0.636 5.322) 5.366 12.684 ( -2.852 7.628 2.055) 8.399 13.062 ( -0.754 9.444 -5.157) 10.786 13.254 ( -0.215 9.411 3.082) 9.905 13.496 ( -3.119 -5.444 -3.612) 7.239 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 7.369 7.233 9.514) 14.040 3.115 ( 7.434 6.919 10.398) 14.534 3.241 ( -8.508 -3.209 -0.117) 9.094 3.573 ( -4.588 6.951 -2.992) 8.850 3.629 ( 2.838 4.555 -9.345) 10.777 3.769 ( 3.533 0.431 -7.569) 8.364 4.088 ( 3.985 -7.603 -0.926) 8.634 4.188 ( 0.374 -9.902 -2.588) 10.242 4.823 ( 11.258 -10.036 2.021) 15.217 5.012 ( -4.846 0.324 -0.008) 4.857 5.435 ( 0.141 0.855 -0.363) 0.940 5.468 ( -2.620 1.955 0.489) 3.305 9.215 ( 2.687 -2.649 3.195) 4.944 9.434 ( 1.844 1.319 4.792) 5.301 9.487 ( 3.875 -3.385 -5.697) 7.677 9.714 ( 3.785 -1.252 -0.352) 4.002 10.065 ( 0.281 1.069 -1.134) 1.584 10.171 ( -0.924 0.400 -5.045) 5.144 10.919 ( -5.211 0.013 3.957) 6.543 11.062 ( -5.781 -1.550 1.127) 6.090 11.375 ( 3.042 0.181 0.638) 3.114 11.598 ( -0.617 2.019 0.561) 2.185 11.676 ( -5.030 -0.138 0.295) 5.040 11.822 ( -4.886 4.898 0.754) 6.959 11.982 ( -0.319 -1.297 3.115) 3.389 12.124 ( 0.074 -1.005 1.694) 1.971 12.731 ( 0.690 4.141 2.278) 4.776 13.054 ( -6.145 5.516 -4.353) 9.334 13.321 ( -1.692 5.004 1.362) 5.455 13.392 ( -2.671 -2.287 -0.538) 3.558 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 8.856 0.218 2.864) 9.310 2.971 ( -13.896 -1.452 -1.635) 14.067 3.388 ( 6.060 -1.788 4.284) 7.634 3.417 ( -11.009 -0.540 0.520) 11.034 3.730 ( 4.955 7.691 -1.537) 9.277 3.856 ( 7.721 7.075 -5.301) 11.737 4.135 ( 6.521 -0.438 0.259) 6.541 4.206 ( 8.416 -1.508 -2.269) 8.846 4.896 ( -9.600 0.719 -0.045) 9.627 4.925 ( 9.255 -6.323 -0.818) 11.238 5.402 ( -3.205 0.750 1.825) 3.764 5.479 ( 1.263 0.267 -1.046) 1.662 9.251 ( 1.537 -0.940 2.267) 2.895 9.406 ( -1.403 -1.794 -3.757) 4.393 9.601 ( 7.468 1.445 3.593) 8.412 9.772 ( 3.851 1.815 -2.764) 5.077 10.087 ( -1.237 4.521 -0.290) 4.696 10.135 ( 1.753 -2.037 -2.939) 3.983 10.874 ( -2.862 0.224 3.247) 4.334 10.959 ( -3.182 -4.230 0.278) 5.300 11.412 ( 1.671 -2.249 1.247) 3.067 11.472 ( -11.341 0.822 -1.594) 11.482 11.672 ( 0.359 -1.849 2.936) 3.488 11.757 ( -6.585 1.266 -0.484) 6.723 11.976 ( -0.629 -1.890 3.331) 3.881 12.109 ( -0.682 -1.155 -1.471) 1.991 12.825 ( 6.174 0.098 2.215) 6.560 12.927 ( -9.528 2.063 -2.341) 10.026 13.316 ( -3.144 1.142 1.022) 3.498 13.337 ( -2.823 -1.366 0.452) 3.168 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -16.789 1.826 2.172) 17.027 2.978 ( 1.822 -3.610 -0.335) 4.058 3.150 ( -11.834 1.159 0.440) 11.899 3.500 ( 10.039 -9.170 -2.740) 13.870 3.905 ( 5.543 7.386 2.388) 9.539 4.037 ( 8.500 3.131 -3.310) 9.644 4.257 ( 1.267 6.216 -0.711) 6.383 4.357 ( 9.476 4.007 -1.804) 10.445 4.750 ( -6.904 3.494 2.973) 8.289 4.999 ( 6.374 -2.649 -3.592) 7.781 5.387 ( -1.346 -0.036 3.263) 3.530 5.485 ( 0.630 -0.685 -1.941) 2.152 9.271 ( -0.813 0.241 1.986) 2.159 9.342 ( -2.240 0.688 -3.226) 3.988 9.764 ( 6.438 2.831 2.348) 7.414 9.842 ( 3.948 4.015 -4.417) 7.157 10.081 ( -3.128 4.890 -0.167) 5.807 10.176 ( 4.651 -2.311 0.785) 5.252 10.862 ( -0.310 -0.590 -0.017) 0.667 10.891 ( 0.722 -5.414 0.200) 5.466 11.274 ( -11.572 0.911 1.489) 11.703 11.409 ( 0.812 -5.437 2.562) 6.065 11.629 ( -6.775 -2.581 -0.608) 7.275 11.652 ( -0.879 -4.190 1.354) 4.490 11.971 ( -0.888 -1.090 3.161) 3.459 12.070 ( -0.458 -0.866 -3.385) 3.524 12.763 ( -10.717 1.824 0.189) 10.873 12.962 ( 9.922 -3.978 1.030) 10.739 13.252 ( -4.794 -2.392 0.597) 5.390 13.269 ( -2.269 -2.753 0.855) 3.668 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -19.827 6.331 5.350) 21.489 2.742 ( -22.140 3.246 3.627) 22.669 3.182 ( 10.422 -4.271 -3.185) 11.705 3.538 ( 6.560 -8.567 -4.121) 11.551 3.996 ( -8.387 3.046 -5.160) 10.307 4.076 ( 2.291 3.580 -0.964) 4.358 4.312 ( 5.366 1.920 1.748) 5.962 4.570 ( 10.932 3.488 -0.979) 11.517 4.859 ( 5.633 9.802 5.807) 12.710 5.038 ( 2.700 0.217 -5.119) 5.792 5.383 ( -0.964 -0.928 2.829) 3.130 5.462 ( 0.015 -1.933 -2.641) 3.273 9.246 ( -3.617 1.546 1.511) 4.214 9.321 ( -1.219 2.526 -0.710) 2.893 9.865 ( 1.191 4.616 -2.625) 5.442 9.936 ( 4.435 5.191 -3.163) 7.524 10.102 ( 0.123 3.518 1.887) 3.994 10.226 ( 2.963 -2.482 1.491) 4.143 10.801 ( -3.326 -4.304 -3.404) 6.417 10.886 ( 3.490 -3.485 0.178) 4.935 11.177 ( -3.262 1.438 5.279) 6.370 11.370 ( -0.564 -7.223 3.867) 8.213 11.490 ( -5.455 -3.935 0.605) 6.754 11.604 ( 1.177 -5.347 -0.150) 5.477 11.959 ( -2.158 0.270 2.216) 3.105 12.052 ( 1.889 -0.479 -2.938) 3.526 12.606 ( -10.807 1.423 2.109) 11.103 13.005 ( -3.536 -4.094 -0.901) 5.484 13.179 ( 1.836 -6.728 -0.775) 7.017 13.251 ( 5.721 -3.139 1.668) 6.735 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( -0.000 5.438 16.166) 17.056 2.919 ( -0.000 6.600 11.850) 13.564 3.483 ( 0.000 6.035 -5.412) 8.107 3.555 ( 0.000 -2.193 -13.671) 13.846 3.595 ( 0.000 8.420 -9.195) 12.467 3.673 ( -0.000 4.190 0.449) 4.214 4.042 ( 0.000 -10.783 0.978) 10.828 4.370 ( 0.000 -7.465 -3.788) 8.371 4.471 ( -0.000 -19.306 7.261) 20.626 5.090 ( -0.000 -0.413 0.830) 0.927 5.393 ( 0.000 1.977 -1.324) 2.379 5.550 ( -0.000 2.515 1.334) 2.847 9.152 ( -0.000 -3.985 5.100) 6.472 9.368 ( -0.000 1.191 3.818) 3.999 9.449 ( 0.000 -2.448 -5.152) 5.705 9.643 ( -0.000 -3.557 2.768) 4.507 10.053 ( 0.000 -0.144 -3.380) 3.383 10.202 ( 0.000 1.888 -2.015) 2.761 11.045 ( -0.000 -1.094 1.480) 1.840 11.232 ( -0.000 1.108 2.742) 2.957 11.278 ( 0.000 1.223 -3.331) 3.549 11.530 ( -0.000 2.202 1.309) 2.562 11.783 ( 0.000 -0.096 -1.572) 1.575 11.915 ( -0.000 5.073 0.109) 5.075 11.969 ( -0.000 0.818 1.156) 1.416 12.125 ( -0.000 -2.098 4.342) 4.823 12.788 ( -0.000 5.120 0.354) 5.132 13.125 ( 0.000 10.638 -5.768) 12.101 13.354 ( -0.000 6.143 2.008) 6.463 13.442 ( 0.000 -5.060 -4.161) 6.551 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 3.154 -3.087 9.115) 10.127 3.052 ( 6.955 -2.634 4.158) 8.521 3.350 ( -8.598 -0.840 -6.744) 10.960 3.588 ( 5.443 7.311 -7.002) 11.494 3.677 ( 1.613 15.509 -8.021) 17.535 3.726 ( -2.102 3.808 1.339) 4.551 3.992 ( 1.778 -4.171 5.608) 7.212 4.164 ( -7.422 -9.663 5.224) 13.257 4.536 ( 12.795 -9.254 3.502) 16.175 5.074 ( -2.099 -0.003 0.883) 2.278 5.417 ( 1.364 1.381 -0.692) 2.061 5.543 ( -2.898 0.430 -0.097) 2.932 9.168 ( 2.210 -3.347 4.924) 6.351 9.375 ( 1.801 -3.105 -4.465) 5.729 9.461 ( 1.273 3.537 5.071) 6.313 9.653 ( 2.321 -1.989 2.750) 4.112 10.032 ( 0.777 0.316 -4.757) 4.830 10.211 ( -1.736 3.175 1.151) 3.797 10.995 ( -3.944 -1.857 0.101) 4.361 11.178 ( -6.839 -0.257 0.436) 6.858 11.296 ( 4.083 -0.703 -4.833) 6.366 11.587 ( 3.112 0.421 1.540) 3.498 11.748 ( -3.411 0.536 -1.999) 3.990 11.917 ( -2.722 2.282 -2.285) 4.224 11.990 ( 0.337 -0.638 2.061) 2.184 12.117 ( -0.163 -2.973 1.404) 3.292 12.788 ( -2.571 1.436 -0.861) 3.068 13.175 ( -3.045 9.315 -5.134) 11.064 13.349 ( -1.024 -2.787 -1.932) 3.543 13.406 ( -0.360 0.750 -0.893) 1.221 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 7.015 -8.121 1.413) 10.824 3.136 ( 10.257 -13.364 -1.432) 16.907 3.154 ( -9.937 2.387 -4.216) 11.055 3.643 ( -9.061 1.208 -0.031) 9.142 3.754 ( 5.624 8.587 -0.724) 10.290 3.825 ( 0.915 14.083 -0.142) 14.114 4.089 ( 3.974 -2.205 4.229) 6.208 4.100 ( 3.341 4.752 7.940) 9.838 4.694 ( 11.001 -3.241 0.049) 11.469 5.028 ( -4.841 0.506 1.324) 5.044 5.445 ( 1.139 0.594 -0.729) 1.477 5.479 ( -3.509 -0.746 -0.288) 3.599 9.216 ( 3.050 -2.160 3.990) 5.467 9.350 ( 1.753 -2.202 -4.487) 5.297 9.580 ( 3.197 4.445 6.968) 8.862 9.714 ( 3.965 0.625 1.162) 4.179 10.034 ( 2.410 0.573 -3.633) 4.397 10.213 ( -3.617 4.517 1.406) 5.955 10.907 ( -2.898 -3.259 -0.305) 4.372 11.041 ( -8.009 -1.074 -0.199) 8.083 11.320 ( 4.247 -2.931 -4.477) 6.832 11.624 ( -2.355 -0.221 -0.031) 2.365 11.651 ( -3.474 -1.818 -2.006) 4.404 11.838 ( -4.763 -1.595 -3.642) 6.204 11.992 ( -0.555 -1.607 3.548) 3.934 12.087 ( -0.037 -2.325 -2.075) 3.117 12.755 ( 0.951 -2.780 -0.801) 3.046 13.108 ( -9.119 5.081 -2.494) 10.733 13.322 ( 0.665 -1.472 -2.353) 2.854 13.370 ( -2.326 -1.904 -1.219) 3.244 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 10.342 -9.434 -2.766) 14.270 2.978 ( -9.975 1.325 -0.334) 10.069 3.179 ( 10.503 -12.200 -3.064) 16.387 3.448 ( -15.428 1.887 2.273) 15.708 3.922 ( 4.941 4.593 3.350) 7.532 3.966 ( 2.629 7.338 1.657) 7.969 4.227 ( 8.180 3.139 2.549) 9.125 4.304 ( 4.521 11.311 3.471) 12.666 4.828 ( 8.443 0.624 -4.673) 9.670 4.938 ( -7.754 2.321 2.309) 8.417 5.433 ( -1.557 -0.822 2.008) 2.671 5.450 ( 0.256 -0.496 -1.857) 1.939 9.272 ( 2.558 -0.799 2.855) 3.915 9.331 ( 0.664 -0.536 -3.514) 3.616 9.733 ( 4.556 4.637 6.246) 9.015 9.803 ( 3.557 4.075 -1.055) 5.511 10.082 ( 4.333 0.049 -0.403) 4.352 10.194 ( -4.180 4.690 -0.651) 6.316 10.841 ( -1.038 -4.232 1.409) 4.579 10.909 ( -5.446 -1.090 -1.231) 5.689 11.320 ( 3.227 -5.039 -3.102) 6.740 11.463 ( -10.275 -0.407 -2.552) 10.595 11.616 ( -0.068 -5.560 0.373) 5.573 11.693 ( -6.026 -4.416 -2.687) 7.939 11.993 ( -0.372 -1.220 3.622) 3.840 12.045 ( -0.515 -1.240 -3.693) 3.930 12.771 ( 6.572 -5.960 -0.706) 8.900 12.975 ( -10.495 4.032 -0.057) 11.243 13.270 ( -2.384 -4.291 -1.314) 5.082 13.291 ( -2.913 -3.100 -1.307) 4.450 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 10.124 -8.199 -3.932) 13.609 2.835 ( -12.163 4.668 3.932) 13.609 3.225 ( 10.703 -11.335 -5.106) 16.405 3.225 ( -15.168 3.602 5.106) 16.405 4.050 ( 0.940 4.102 -2.867) 5.093 4.050 ( 3.083 2.865 2.867) 5.093 4.410 ( -4.025 7.555 -1.597) 8.708 4.410 ( 8.556 0.292 1.597) 8.708 4.941 ( 6.274 4.830 -7.380) 10.824 4.941 ( 1.046 7.849 7.380) 10.824 5.418 ( -0.249 -2.360 -3.615) 4.324 5.418 ( -1.919 -1.395 3.615) 4.324 9.318 ( 0.981 0.443 -3.261) 3.434 9.318 ( -0.107 1.071 3.261) 3.434 9.887 ( 2.733 5.635 -3.344) 7.099 9.887 ( 3.513 5.185 3.344) 7.099 10.161 ( -0.786 2.084 -4.472) 4.996 10.161 ( 2.198 0.361 4.472) 4.996 10.815 ( -3.155 -1.300 -4.155) 5.377 10.815 ( 0.452 -3.382 4.155) 5.377 11.294 ( 1.206 -6.070 -1.783) 6.441 11.294 ( -5.860 -1.991 1.783) 6.441 11.541 ( -1.706 -6.558 -0.769) 6.820 11.541 ( -4.826 -4.757 0.769) 6.820 12.005 ( 0.033 -0.414 -3.633) 3.657 12.005 ( -0.375 -0.179 3.633) 3.657 12.840 ( 9.048 -7.156 -2.033) 11.714 12.840 ( -10.722 4.258 2.033) 11.714 13.182 ( -4.401 -4.191 -0.411) 6.091 13.182 ( -1.429 -5.906 0.411) 6.091 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -0.000 -13.299 5.256) 14.300 2.924 ( 0.000 -11.950 -2.268) 12.163 3.404 ( 0.000 3.842 -11.134) 11.778 3.523 ( 0.000 4.000 -1.380) 4.232 3.806 ( 0.000 22.348 -6.265) 23.210 3.816 ( -0.000 4.793 3.038) 5.675 4.033 ( -0.000 4.051 10.869) 11.600 4.193 ( -0.000 -19.624 7.636) 21.057 4.389 ( -0.000 6.402 8.186) 10.393 5.095 ( -0.000 -0.322 0.940) 0.993 5.417 ( -0.000 1.328 0.048) 1.329 5.555 ( 0.000 -1.813 -1.578) 2.404 9.149 ( -0.000 -3.367 5.457) 6.413 9.307 ( 0.000 -2.545 -3.673) 4.468 9.529 ( -0.000 5.316 6.125) 8.111 9.637 ( -0.000 -1.921 4.255) 4.669 10.003 ( 0.000 1.619 -4.836) 5.099 10.278 ( -0.000 3.496 4.010) 5.320 11.011 ( 0.000 -2.425 -1.662) 2.940 11.184 ( 0.000 -0.542 -10.333) 10.347 11.250 ( -0.000 -1.882 1.406) 2.349 11.551 ( 0.000 -1.187 -0.881) 1.478 11.770 ( 0.000 0.473 -1.852) 1.912 11.920 ( 0.000 -1.310 -5.535) 5.688 11.995 ( -0.000 0.092 1.970) 1.972 12.087 ( 0.000 -4.603 0.303) 4.613 12.798 ( 0.000 -1.908 -3.572) 4.050 13.254 ( 0.000 7.923 -5.284) 9.523 13.323 ( 0.000 -0.741 -2.449) 2.558 13.386 ( 0.000 -2.556 -2.436) 3.531 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 4.655 -17.665 0.466) 18.274 2.803 ( 7.168 -19.779 -5.067) 21.639 3.317 ( -7.864 7.051 -4.591) 11.517 3.641 ( 6.398 4.587 -1.991) 8.120 3.850 ( -3.753 5.332 3.858) 7.576 4.004 ( -1.880 18.206 -1.881) 18.399 4.034 ( 1.708 -10.808 7.720) 13.391 4.190 ( 1.821 9.039 10.414) 13.909 4.578 ( 4.793 7.065 6.483) 10.720 5.089 ( -1.225 -0.121 1.671) 2.075 5.431 ( 0.170 0.377 -0.390) 0.569 5.501 ( -1.406 -2.790 -1.779) 3.595 9.171 ( 2.227 -2.964 4.765) 6.038 9.278 ( 1.408 -1.671 -3.056) 3.757 9.641 ( 1.560 6.160 7.155) 9.570 9.672 ( 2.559 -0.788 4.301) 5.066 10.004 ( 0.663 2.907 -3.418) 4.536 10.318 ( -2.265 3.065 3.429) 5.126 10.926 ( -3.678 -2.601 -2.798) 5.303 11.145 ( -2.330 -0.176 -5.234) 5.732 11.187 ( 0.094 -3.223 -3.610) 4.840 11.554 ( 3.247 -3.380 -2.026) 5.107 11.720 ( -4.343 -0.416 -3.869) 5.831 11.834 ( -1.793 -4.144 -6.404) 7.836 12.009 ( -0.353 -0.894 3.165) 3.307 12.041 ( 0.459 -3.432 -1.849) 3.925 12.716 ( -1.855 -4.901 -3.972) 6.575 13.244 ( -2.894 -4.479 -1.219) 5.470 13.287 ( -0.847 4.040 -5.075) 6.542 13.357 ( -0.907 1.220 -3.316) 3.648 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 10.651 -17.242 -3.633) 20.589 2.734 ( 12.059 -20.900 -4.483) 24.542 3.240 ( -8.369 7.786 0.477) 11.440 3.665 ( -5.336 -1.306 1.054) 5.593 3.912 ( 1.587 4.890 3.993) 6.509 3.991 ( 3.947 -5.338 5.507) 8.625 4.216 ( 0.865 14.959 0.793) 15.005 4.400 ( 2.918 12.951 7.340) 15.170 4.728 ( 3.622 7.021 -1.451) 8.032 5.065 ( -3.917 0.462 2.745) 4.805 5.407 ( 0.180 -1.651 -2.773) 3.232 5.474 ( -0.584 -0.576 1.527) 1.734 9.216 ( 3.230 -2.702 2.238) 4.769 9.282 ( 2.322 -0.593 -1.836) 3.019 9.754 ( 3.374 1.540 5.214) 6.398 9.791 ( 3.653 6.195 5.446) 9.022 10.039 ( 1.805 3.485 -1.676) 4.268 10.296 ( -4.262 1.811 -0.464) 4.654 10.847 ( -1.985 -2.372 1.157) 3.302 11.005 ( -7.901 -1.513 -1.152) 8.126 11.182 ( 4.178 -2.205 -7.335) 8.725 11.543 ( 0.824 -5.258 -2.231) 5.771 11.566 ( -6.322 -3.488 -5.891) 9.319 11.718 ( -3.834 -3.374 -3.451) 6.164 11.984 ( 0.277 -3.262 -1.455) 3.583 12.039 ( -0.326 0.698 2.104) 2.240 12.628 ( 1.614 -7.209 -2.762) 7.887 13.115 ( -4.302 -5.789 -1.093) 7.295 13.271 ( -0.100 -3.577 -1.600) 3.919 13.313 ( -6.055 6.608 -3.437) 9.599 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 0.000 -23.933 1.105) 23.959 2.481 ( 0.000 -24.061 -7.457) 25.190 3.471 ( 0.000 11.245 -4.017) 11.941 3.583 ( -0.000 -1.457 0.436) 1.521 3.890 ( 0.000 -16.784 4.177) 17.296 3.967 ( -0.000 6.473 4.564) 7.920 4.219 ( -0.000 24.984 -3.766) 25.266 4.343 ( -0.000 10.941 11.162) 15.630 4.717 ( -0.000 10.827 12.243) 16.344 5.099 ( -0.000 -0.598 1.183) 1.325 5.443 ( -0.000 0.428 1.174) 1.249 5.449 ( 0.000 -5.129 -3.827) 6.399 9.154 ( -0.000 -2.993 4.652) 5.532 9.233 ( 0.000 -1.302 -2.551) 2.864 9.669 ( -0.000 -0.225 4.830) 4.835 9.739 ( -0.000 5.638 8.115) 9.881 10.018 ( 0.000 4.431 -1.947) 4.840 10.377 ( -0.000 0.110 3.146) 3.148 10.915 ( 0.000 -2.729 -4.652) 5.393 11.064 ( 0.000 2.652 -8.913) 9.299 11.213 ( -0.000 -3.041 1.263) 3.293 11.460 ( 0.000 -3.769 -4.773) 6.082 11.737 ( 0.000 -0.203 -3.488) 3.494 11.737 ( 0.000 -6.805 -8.995) 11.279 11.978 ( 0.000 -5.004 -2.025) 5.398 12.039 ( -0.000 1.172 3.414) 3.610 12.649 ( 0.000 -6.397 -5.706) 8.572 13.204 ( 0.000 -10.034 -5.926) 11.653 13.217 ( 0.000 -1.707 -0.654) 1.828 13.443 ( 0.000 11.487 -3.424) 11.987 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 6.615 -24.624 -1.196) 25.525 2.284 ( 10.445 -25.309 -5.035) 27.838 3.449 ( -4.824 1.586 0.032) 5.078 3.553 ( 2.314 -12.368 -2.219) 12.776 3.882 ( 4.775 0.538 1.907) 5.170 4.039 ( -2.486 7.481 4.704) 9.180 4.426 ( -1.645 22.017 -0.922) 22.098 4.534 ( 1.765 12.047 8.491) 14.844 4.837 ( -4.767 8.308 6.366) 11.501 5.116 ( 0.165 -0.163 2.853) 2.862 5.364 ( 0.021 -3.595 -3.448) 4.982 5.467 ( 1.141 -0.556 1.272) 1.797 9.163 ( 1.306 -3.021 2.675) 4.242 9.223 ( 2.075 -1.070 -1.974) 3.057 9.731 ( 3.216 0.437 5.606) 6.478 9.853 ( 1.490 4.989 7.292) 8.960 10.058 ( 0.210 4.877 -1.077) 4.999 10.353 ( -2.567 -1.988 -0.275) 3.258 10.852 ( -0.985 -1.953 -2.193) 3.098 11.072 ( 1.332 3.257 -7.489) 8.274 11.124 ( -6.065 -1.621 0.743) 6.322 11.435 ( 3.613 -4.343 -3.257) 6.521 11.566 ( -4.503 -6.450 -8.571) 11.634 11.715 ( -0.689 0.058 -3.451) 3.519 11.922 ( 0.754 -4.550 -2.426) 5.212 12.078 ( -0.129 2.229 3.754) 4.368 12.533 ( -1.054 -7.398 -4.803) 8.883 13.042 ( -1.290 -11.848 -4.955) 12.907 13.225 ( 1.499 -1.162 0.620) 1.995 13.494 ( -4.971 11.632 -2.889) 12.975 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 0.000 -29.564 4.366) 29.884 1.879 ( 0.000 -27.869 -6.878) 28.705 3.158 ( 0.000 -34.328 -7.380) 35.113 3.665 ( -0.000 11.994 -1.851) 12.136 3.884 ( -0.000 5.998 3.608) 7.000 4.158 ( -0.000 6.571 3.704) 7.543 4.649 ( -0.000 23.174 -2.683) 23.328 4.673 ( -0.000 8.285 8.778) 12.070 5.058 ( -0.000 9.222 9.928) 13.550 5.099 ( -0.000 -1.480 0.952) 1.760 5.287 ( 0.000 -5.101 -4.170) 6.588 5.463 ( -0.000 -0.014 1.523) 1.523 9.145 ( -0.000 -2.966 2.857) 4.118 9.174 ( 0.000 -1.542 -2.918) 3.300 9.747 ( -0.000 0.910 6.561) 6.624 9.919 ( -0.000 2.085 6.261) 6.599 10.095 ( 0.000 3.389 -1.153) 3.580 10.339 ( 0.000 -3.664 -0.314) 3.678 10.828 ( 0.000 1.237 -4.853) 5.009 11.062 ( 0.000 4.292 -5.067) 6.641 11.186 ( -0.000 -2.113 2.692) 3.423 11.333 ( 0.000 -2.135 -3.515) 4.112 11.486 ( 0.000 -6.291 -8.176) 10.316 11.715 ( 0.000 3.127 -2.197) 3.822 11.849 ( 0.000 -5.521 -2.461) 6.045 12.131 ( -0.000 3.459 3.839) 5.167 12.442 ( 0.000 -6.830 -5.178) 8.571 12.892 ( 0.000 -12.831 -6.188) 14.245 13.224 ( -0.000 0.761 3.016) 3.110 13.636 ( -0.000 12.289 -2.633) 12.568 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -0.000 -0.000 34.283) 34.283 1.377 ( -0.000 -0.000 34.283) 34.283 1.759 ( -0.000 -0.000 42.322) 42.322 4.099 ( 0.000 0.000 -11.892) 11.892 4.099 ( 0.000 0.000 -11.892) 11.892 4.121 ( 0.000 0.000 -4.252) 4.252 4.805 ( -0.000 -0.000 4.439) 4.439 4.805 ( -0.000 -0.000 4.439) 4.439 5.046 ( 0.000 0.000 -6.587) 6.587 5.379 ( 0.000 0.000 -6.186) 6.186 5.439 ( 0.000 0.000 -3.653) 3.653 5.439 ( 0.000 0.000 -3.653) 3.653 9.205 ( -0.000 -0.000 6.640) 6.640 9.205 ( -0.000 -0.000 6.640) 6.640 9.843 ( 0.000 0.000 -0.248) 0.248 9.843 ( -0.000 -0.000 -0.248) 0.248 9.859 ( 0.000 0.000 -2.086) 2.086 10.351 ( 0.000 0.000 -3.561) 3.561 11.131 ( -0.000 0.000 0.778) 0.778 11.131 ( -0.000 -0.000 0.778) 0.778 11.256 ( 0.000 0.000 -2.354) 2.354 11.256 ( 0.000 0.000 -2.354) 2.354 11.257 ( -0.000 -0.000 2.608) 2.608 11.942 ( -0.000 -0.000 20.154) 20.154 11.966 ( 0.000 0.000 -0.430) 0.430 11.966 ( 0.000 -0.000 -0.430) 0.430 12.345 ( 0.000 0.000 -2.109) 2.109 12.345 ( 0.000 0.000 -2.109) 2.109 12.959 ( 0.000 0.000 -17.996) 17.996 14.003 ( 0.000 0.000 -5.363) 5.363 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -6.467 -3.734 33.752) 34.568 1.730 ( 10.140 5.854 30.390) 32.568 2.384 ( 22.394 12.929 31.434) 40.703 3.842 ( -9.630 -5.560 -9.714) 14.765 4.098 ( 1.957 1.130 -12.248) 12.454 4.111 ( 0.455 0.262 -7.570) 7.588 4.704 ( -4.005 -2.312 1.607) 4.896 4.964 ( 4.061 2.345 3.925) 6.115 5.015 ( 0.910 0.525 -5.023) 5.132 5.232 ( -11.549 -6.668 -5.092) 14.274 5.321 ( -0.568 -0.328 -6.337) 6.371 5.493 ( 2.299 1.327 -2.037) 3.346 9.226 ( -0.802 -0.463 7.569) 7.626 9.268 ( 0.790 0.456 5.817) 5.888 9.759 ( -1.815 -1.048 -2.496) 3.259 9.857 ( 1.066 0.615 -1.161) 1.692 9.973 ( 6.374 3.680 -0.197) 7.363 10.295 ( -2.636 -1.522 -4.457) 5.397 11.076 ( -8.442 -4.874 2.133) 9.979 11.109 ( -0.551 -0.318 1.223) 1.379 11.211 ( 3.379 1.951 0.786) 3.981 11.271 ( 1.157 0.668 -0.873) 1.596 11.327 ( 0.980 0.566 2.009) 2.306 11.937 ( -0.476 -0.275 2.943) 2.994 11.998 ( 0.075 0.043 1.740) 1.742 12.106 ( 3.109 1.795 11.113) 11.679 12.299 ( -4.679 -2.701 -4.842) 7.255 12.372 ( 5.425 3.132 1.490) 6.440 12.903 ( 4.990 2.881 -15.571) 16.603 13.914 ( -4.448 -2.568 -6.498) 8.283 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 10.595 6.117 22.675) 25.765 2.181 ( 13.958 8.059 24.095) 28.989 3.007 ( 17.891 10.329 18.975) 28.050 3.560 ( -10.297 -5.945 -7.768) 14.202 4.018 ( -3.021 -1.744 -9.390) 10.017 4.043 ( -1.243 -0.718 -10.749) 10.845 4.654 ( 0.300 0.173 -4.578) 4.591 4.902 ( -13.939 -8.048 -4.933) 16.835 4.992 ( -2.674 -1.544 0.296) 3.102 5.038 ( 3.111 1.796 -0.986) 3.725 5.303 ( 1.670 0.964 -4.080) 4.513 5.516 ( 0.409 0.236 -0.045) 0.475 9.275 ( 0.744 0.429 8.617) 8.660 9.309 ( 0.194 0.112 3.268) 3.275 9.726 ( 0.757 0.437 -4.686) 4.767 9.886 ( 2.191 1.265 -2.780) 3.759 10.107 ( 5.800 3.349 -1.163) 6.798 10.188 ( -3.702 -2.137 -5.587) 7.035 10.897 ( -8.806 -5.084 3.873) 10.881 11.123 ( 0.081 0.047 3.618) 3.619 11.295 ( 1.000 0.577 1.191) 1.658 11.309 ( 3.510 2.027 3.751) 5.523 11.354 ( 0.484 0.279 3.111) 3.161 11.931 ( -8.306 -4.795 -0.140) 9.592 11.953 ( 0.105 0.061 2.840) 2.843 12.168 ( -1.930 -1.114 -3.341) 4.016 12.243 ( 5.603 3.235 4.278) 7.757 12.568 ( 8.026 4.634 8.165) 12.351 12.948 ( 5.359 3.094 -10.279) 11.998 13.731 ( -8.021 -4.631 -5.905) 10.984 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 19.262 11.121 13.017) 25.771 2.634 ( 14.019 8.094 17.419) 23.780 3.298 ( -9.436 -5.448 -4.117) 11.648 3.394 ( 7.928 4.577 7.454) 11.805 3.856 ( -5.775 -3.334 -5.845) 8.868 3.924 ( -1.702 -0.983 -14.908) 15.037 4.564 ( -9.396 -5.425 -5.082) 11.981 4.686 ( 3.257 1.880 -9.307) 10.038 4.890 ( -5.828 -3.365 -0.653) 6.761 5.140 ( 5.334 3.080 2.505) 6.649 5.299 ( -0.440 -0.254 -3.949) 3.981 5.512 ( -1.329 -0.767 2.012) 2.531 9.317 ( -0.565 -0.326 0.528) 0.839 9.370 ( 2.442 1.410 9.215) 9.637 9.728 ( 2.575 1.486 -6.382) 7.040 9.890 ( 0.656 0.379 -7.724) 7.761 10.070 ( -3.274 -1.891 -6.476) 7.499 10.221 ( 5.427 3.133 -1.519) 6.448 10.752 ( -6.778 -3.914 6.908) 10.440 11.133 ( -1.898 -1.096 3.439) 4.078 11.341 ( 1.501 0.867 5.182) 5.464 11.364 ( -1.085 -0.626 7.083) 7.193 11.434 ( 3.936 2.272 3.624) 5.813 11.684 ( -10.941 -6.317 -2.041) 12.797 11.977 ( 0.573 0.331 2.406) 2.496 12.148 ( -0.936 -0.540 1.876) 2.165 12.431 ( 8.754 5.054 4.561) 11.089 12.799 ( 7.386 4.264 8.899) 12.326 12.973 ( 1.161 0.670 -7.083) 7.208 13.505 ( -8.980 -5.184 -2.751) 10.728 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( 19.994 11.544 7.775) 24.362 2.944 ( -0.600 -0.346 6.607) 6.643 3.152 ( 2.851 1.646 4.396) 5.492 3.338 ( -13.882 -8.015 -0.747) 16.047 3.815 ( 2.270 1.311 -16.309) 16.519 3.831 ( 5.824 3.362 -2.669) 7.235 4.379 ( -3.131 -1.808 -5.116) 6.265 4.716 ( -10.032 -5.792 -0.860) 11.616 4.744 ( 7.144 4.125 -11.900) 14.480 5.234 ( -2.499 -1.443 -4.202) 5.097 5.285 ( 5.465 3.155 2.937) 6.961 5.483 ( -2.843 -1.642 3.686) 4.936 9.292 ( -1.519 -0.877 -0.928) 1.984 9.473 ( 0.787 0.455 6.384) 6.449 9.760 ( 4.231 2.443 -7.540) 8.984 9.828 ( 0.183 0.106 -9.398) 9.401 9.963 ( -2.355 -1.360 -7.003) 7.513 10.329 ( 4.733 2.733 -1.352) 5.630 10.701 ( -2.167 -1.251 8.888) 9.234 11.064 ( -5.746 -3.317 1.843) 6.886 11.376 ( -1.960 -1.132 7.250) 7.595 11.390 ( -1.787 -1.032 1.218) 2.396 11.500 ( -4.371 -2.523 8.071) 9.519 11.539 ( 2.550 1.472 5.773) 6.480 12.009 ( 1.082 0.625 1.605) 2.034 12.123 ( -2.840 -1.640 2.969) 4.424 12.688 ( 10.965 6.330 6.238) 14.114 12.886 ( -5.485 -3.167 -4.904) 8.010 13.001 ( 6.002 3.465 7.325) 10.084 13.327 ( -6.642 -3.835 2.368) 8.026 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( -15.292 -8.829 -0.515) 17.665 2.914 ( -19.620 -11.327 -2.788) 22.826 3.047 ( 14.695 8.484 6.943) 18.334 3.403 ( 10.427 6.020 5.333) 13.168 3.875 ( 11.255 6.498 -9.907) 16.342 3.956 ( 6.293 3.633 -4.304) 8.445 4.372 ( 5.586 3.225 -5.863) 8.716 4.397 ( -17.825 -10.291 -2.355) 20.717 4.841 ( 8.249 4.763 -12.109) 15.407 5.162 ( -1.637 -0.945 -2.546) 3.171 5.403 ( 3.630 2.096 1.300) 4.388 5.433 ( -3.989 -2.303 4.637) 6.537 9.244 ( -2.105 -1.215 -0.589) 2.501 9.422 ( -5.309 -3.065 -3.936) 7.285 9.811 ( 4.076 2.353 -8.300) 9.541 9.858 ( 5.246 3.029 -1.065) 6.150 9.881 ( -0.268 -0.155 -7.229) 7.236 10.398 ( 1.552 0.896 0.079) 1.794 10.768 ( 3.239 1.870 7.545) 8.422 10.927 ( -6.879 -3.972 2.680) 8.383 11.309 ( -3.057 -1.765 -1.544) 3.853 11.369 ( -2.701 -1.560 7.042) 7.702 11.534 ( -1.873 -1.082 12.795) 12.977 11.616 ( 1.006 0.581 5.666) 5.784 12.046 ( 1.712 0.989 0.370) 2.012 12.057 ( -4.400 -2.541 1.875) 5.416 12.705 ( -8.113 -4.684 -0.434) 9.378 12.984 ( 11.098 6.407 6.668) 14.446 13.162 ( 5.254 3.034 4.831) 7.756 13.213 ( -6.693 -3.864 5.679) 9.590 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -20.888 -12.060 -3.729) 24.406 2.401 ( -24.071 -13.897 0.718) 27.804 3.394 ( 12.419 7.170 4.174) 14.936 3.577 ( -1.320 -0.762 1.129) 1.897 3.940 ( -16.226 -9.368 -1.693) 18.813 4.057 ( 5.769 3.331 -4.853) 8.242 4.191 ( 18.583 10.729 -0.647) 21.468 4.519 ( 10.024 5.787 -7.103) 13.580 4.949 ( 8.110 4.682 -11.447) 14.789 5.126 ( -0.711 -0.410 -1.464) 1.678 5.365 ( -4.810 -2.777 4.891) 7.401 5.459 ( 1.240 0.716 -0.401) 1.487 9.198 ( -1.948 -1.125 0.993) 2.459 9.262 ( -5.130 -2.962 -5.796) 8.287 9.787 ( -0.190 -0.110 -7.342) 7.346 9.896 ( 4.131 2.385 -7.936) 9.259 9.988 ( 5.531 3.194 0.971) 6.460 10.397 ( -1.888 -1.090 1.211) 2.494 10.826 ( -3.668 -2.118 4.420) 6.121 10.918 ( 5.588 3.226 5.867) 8.722 11.243 ( -2.056 -1.187 -1.847) 3.008 11.351 ( -2.545 -1.469 5.973) 6.657 11.540 ( -4.518 -2.608 11.090) 12.255 11.662 ( 0.647 0.374 4.013) 4.082 11.955 ( -5.183 -2.992 0.534) 6.008 12.089 ( 2.389 1.379 -1.543) 3.160 12.548 ( -6.853 -3.957 4.307) 9.010 13.079 ( -9.159 -5.288 6.819) 12.584 13.187 ( 3.506 2.024 2.274) 4.643 13.364 ( 10.867 6.274 4.452) 13.314 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -0.000 -8.274 35.548) 36.498 1.847 ( -0.000 6.141 30.803) 31.409 2.586 ( -0.000 22.433 28.090) 35.948 3.842 ( 0.000 -4.195 -12.552) 13.235 3.923 ( 0.000 -4.115 -9.464) 10.320 4.081 ( 0.000 1.159 -11.912) 11.968 4.699 ( -0.000 -8.821 2.637) 9.206 4.941 ( 0.000 0.149 -3.262) 3.265 5.052 ( -0.000 7.840 3.257) 8.490 5.193 ( 0.000 -9.500 -7.427) 12.059 5.342 ( 0.000 0.532 -5.561) 5.587 5.407 ( 0.000 -3.100 -2.067) 3.726 9.267 ( -0.000 -2.281 7.787) 8.115 9.304 ( -0.000 -0.146 6.154) 6.156 9.725 ( 0.000 -4.796 -2.066) 5.222 9.844 ( 0.000 -0.545 -0.533) 0.763 9.976 ( -0.000 7.865 -1.457) 7.999 10.268 ( 0.000 -2.723 -4.535) 5.289 11.105 ( -0.000 -1.052 0.589) 1.206 11.145 ( -0.000 -5.991 2.706) 6.574 11.202 ( -0.000 0.130 0.732) 0.743 11.222 ( -0.000 4.509 -0.845) 4.587 11.396 ( -0.000 6.351 3.274) 7.145 11.910 ( -0.000 -2.742 1.019) 2.925 12.025 ( -0.000 0.707 5.950) 5.992 12.170 ( 0.000 -8.819 -5.961) 10.644 12.231 ( -0.000 5.831 9.193) 10.887 12.502 ( -0.000 13.414 4.029) 14.006 12.783 ( 0.000 6.008 -16.959) 17.992 13.873 ( 0.000 -3.693 -8.350) 9.130 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -1.915 3.258 30.885) 31.116 2.212 ( 10.113 7.258 26.786) 29.537 3.019 ( 9.537 14.382 18.144) 25.040 3.618 ( -8.969 -4.141 -9.563) 13.749 3.900 ( 4.802 -2.689 -11.347) 12.611 3.978 ( -1.279 -2.622 -14.308) 14.602 4.603 ( -1.209 -8.761 -0.388) 8.852 4.925 ( -1.564 -5.221 -5.554) 7.781 4.990 ( -3.854 -7.454 -2.775) 8.839 5.102 ( -4.541 4.005 1.167) 6.166 5.285 ( -0.141 3.412 -2.417) 4.184 5.445 ( 5.292 -3.065 -1.430) 6.280 9.297 ( 0.868 -3.046 7.677) 8.305 9.336 ( 0.202 -0.644 5.293) 5.336 9.671 ( 0.716 -3.177 -3.503) 4.783 9.840 ( 1.152 -1.729 -1.060) 2.333 10.059 ( 3.111 5.305 -3.243) 6.953 10.191 ( -2.488 -1.742 -4.777) 5.661 11.024 ( -7.731 -3.540 3.842) 9.331 11.116 ( 0.759 -0.924 2.361) 2.647 11.248 ( 3.825 -0.169 -0.177) 3.833 11.313 ( 2.857 5.775 2.332) 6.852 11.462 ( -2.937 7.152 4.645) 9.020 11.924 ( 1.950 -3.196 2.920) 4.748 11.991 ( -3.831 -4.184 -2.552) 6.221 12.115 ( 2.118 -3.176 1.235) 4.012 12.304 ( -2.003 8.830 1.922) 9.257 12.658 ( -0.243 12.520 7.863) 14.786 12.832 ( 6.312 8.164 -10.402) 14.653 13.742 ( -4.071 -4.558 -8.486) 10.457 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 7.597 11.191 21.967) 25.798 2.624 ( 11.166 8.612 20.548) 24.921 3.356 ( 5.824 4.077 6.857) 9.878 3.384 ( -6.430 -1.310 -3.719) 7.543 3.804 ( -1.673 -5.084 -16.770) 17.603 3.859 ( -0.338 -1.201 -10.671) 10.743 4.503 ( 1.390 -8.973 -4.870) 10.304 4.647 ( -8.502 -10.188 -6.287) 14.684 4.968 ( -3.385 0.158 -0.044) 3.389 5.087 ( 3.128 0.425 0.245) 3.166 5.313 ( -1.376 3.901 -0.811) 4.215 5.484 ( 3.239 -2.867 0.269) 4.334 9.314 ( 0.201 -2.720 3.044) 4.087 9.394 ( 2.442 -0.589 8.612) 8.971 9.644 ( 2.327 -1.850 -5.667) 6.400 9.821 ( 0.855 -2.299 -4.688) 5.291 10.070 ( -2.565 -1.326 -4.707) 5.522 10.161 ( 3.156 3.601 -4.431) 6.524 10.895 ( -7.937 -2.102 6.723) 10.612 11.128 ( 0.378 -2.767 2.784) 3.943 11.325 ( 4.020 0.674 2.712) 4.896 11.437 ( 2.860 5.390 2.307) 6.523 11.502 ( -4.140 7.233 6.011) 10.276 11.783 ( -8.320 -5.372 -3.209) 10.411 11.985 ( 0.961 -0.223 3.275) 3.420 12.137 ( 1.304 -1.227 2.824) 3.343 12.420 ( 3.665 9.107 3.164) 10.314 12.819 ( 2.935 6.369 3.761) 7.958 12.957 ( 2.206 9.644 -1.811) 10.057 13.559 ( -6.227 -4.546 -6.003) 9.771 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 13.386 12.663 13.701) 22.962 2.982 ( 6.617 7.015 12.696) 15.943 3.201 ( -5.983 -1.977 1.377) 6.450 3.452 ( -5.747 -3.528 -0.493) 6.761 3.667 ( 3.373 -0.406 -15.074) 15.452 3.774 ( 0.729 1.524 -7.718) 7.901 4.354 ( -3.276 -7.800 -6.070) 10.413 4.507 ( 6.047 -6.955 -8.449) 12.503 4.869 ( -8.191 1.349 -1.590) 8.452 5.167 ( 5.181 -2.957 -1.088) 6.064 5.307 ( -2.091 3.917 0.711) 4.497 5.500 ( 0.910 -2.448 1.748) 3.143 9.298 ( -0.853 -1.791 0.866) 2.164 9.489 ( 1.988 -1.447 7.135) 7.547 9.641 ( 4.406 -1.413 -6.692) 8.136 9.768 ( 0.118 -0.240 -7.840) 7.845 9.976 ( -3.955 0.921 -5.123) 6.537 10.233 ( 5.776 0.495 -3.710) 6.882 10.817 ( -5.417 -0.937 9.205) 10.722 11.104 ( -1.567 -3.500 2.130) 4.387 11.390 ( -1.234 -0.296 1.284) 1.805 11.497 ( -0.308 2.269 3.239) 3.967 11.562 ( -2.867 4.549 4.108) 6.767 11.624 ( -3.964 -0.047 6.068) 7.248 12.011 ( 0.089 -0.056 2.769) 2.771 12.153 ( -0.316 -1.782 2.561) 3.136 12.633 ( 8.179 7.571 5.985) 12.651 12.878 ( -0.737 0.568 -3.733) 3.847 13.073 ( -0.213 8.447 6.080) 10.410 13.401 ( -5.050 -2.899 -0.763) 5.872 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( -4.803 -2.702 0.911) 5.586 2.914 ( 4.928 4.014 6.093) 8.804 3.177 ( -18.185 -6.383 0.430) 19.277 3.361 ( 8.286 8.894 7.598) 14.335 3.703 ( 9.113 7.623 -11.245) 16.358 3.843 ( 6.845 1.378 -4.137) 8.116 4.266 ( 3.512 -1.161 -6.595) 7.561 4.476 ( 0.506 -8.819 -7.486) 11.579 4.717 ( -5.387 1.893 -6.017) 8.294 5.159 ( 0.234 -1.439 -3.594) 3.878 5.359 ( 2.428 0.616 3.025) 3.927 5.493 ( -1.015 -1.172 2.202) 2.693 9.267 ( -1.762 -0.855 0.507) 2.023 9.443 ( -4.304 -3.775 -4.747) 7.438 9.702 ( 5.425 1.639 -4.567) 7.279 9.771 ( 4.355 0.814 -3.790) 5.831 9.903 ( -3.144 3.517 -3.683) 5.985 10.310 ( 6.162 -1.841 -2.514) 6.905 10.817 ( -1.111 -0.102 9.021) 9.089 11.040 ( -4.850 -1.171 2.699) 5.672 11.289 ( -4.699 -4.099 -1.330) 6.376 11.534 ( -6.258 5.159 4.031) 9.057 11.564 ( 2.597 -3.780 8.319) 9.499 11.679 ( -0.531 1.595 7.801) 7.980 12.025 ( 0.399 -0.866 1.812) 2.048 12.118 ( -2.956 -1.870 0.861) 3.602 12.781 ( -5.907 -2.262 -1.902) 6.605 12.905 ( 10.833 5.857 7.179) 14.255 13.178 ( 0.458 4.212 5.421) 6.880 13.316 ( -4.506 -1.725 3.687) 6.073 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( -19.158 -9.461 -1.130) 21.397 2.750 ( -24.805 -4.599 0.658) 25.236 3.235 ( 13.617 2.370 3.855) 14.349 3.595 ( 4.273 7.859 3.143) 9.482 3.926 ( 8.591 0.782 -4.171) 9.582 3.996 ( 14.953 11.575 -2.403) 19.061 4.165 ( -17.656 -7.762 -4.899) 19.899 4.361 ( 8.870 4.903 -7.244) 12.457 4.731 ( 8.497 0.007 -8.608) 12.095 5.134 ( 0.015 0.165 -3.055) 3.060 5.395 ( 0.069 -2.727 3.579) 4.500 5.479 ( -1.303 0.968 0.500) 1.699 9.234 ( -2.219 -0.159 1.134) 2.497 9.287 ( -5.248 -1.898 -6.184) 8.329 9.755 ( 1.228 2.427 -5.813) 6.418 9.803 ( 3.203 2.380 -7.808) 8.768 9.946 ( 3.710 3.648 2.055) 5.595 10.359 ( 3.552 -3.296 -0.571) 4.879 10.870 ( 0.994 -0.687 3.167) 3.389 10.986 ( -4.350 3.141 7.775) 9.446 11.183 ( -0.543 -7.177 -0.459) 7.213 11.492 ( -6.279 2.925 4.037) 8.017 11.600 ( 0.113 -5.700 8.827) 10.508 11.708 ( -1.706 -0.364 5.924) 6.176 12.005 ( -3.168 -3.299 1.837) 4.929 12.067 ( -0.090 0.849 -2.273) 2.428 12.648 ( -6.533 -3.325 2.700) 7.812 13.170 ( 6.483 1.350 6.547) 9.312 13.199 ( -3.805 -1.324 3.432) 5.292 13.284 ( 2.598 1.376 4.074) 5.024 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -0.000 3.473 31.762) 31.951 2.374 ( -0.000 9.774 26.803) 28.530 3.165 ( -0.000 10.905 11.000) 15.489 3.627 ( 0.000 -1.666 -11.960) 12.075 3.724 ( 0.000 -2.605 -11.998) 12.278 3.853 ( 0.000 -5.517 -14.652) 15.656 4.513 ( 0.000 -12.263 0.649) 12.280 4.874 ( 0.000 -12.646 -7.780) 14.847 4.889 ( 0.000 -1.926 -1.631) 2.523 5.201 ( -0.000 -2.199 3.226) 3.904 5.308 ( 0.000 2.645 -4.375) 5.112 5.353 ( -0.000 2.708 1.997) 3.364 9.302 ( -0.000 -4.783 8.174) 9.470 9.351 ( -0.000 -1.594 4.473) 4.749 9.606 ( 0.000 -3.818 -3.784) 5.375 9.806 ( -0.000 -3.701 1.127) 3.869 10.053 ( 0.000 3.935 -5.608) 6.851 10.172 ( 0.000 -0.537 -3.982) 4.018 11.091 ( -0.000 -2.462 2.546) 3.542 11.140 ( -0.000 0.612 4.448) 4.489 11.205 ( -0.000 1.587 -0.028) 1.587 11.353 ( -0.000 6.153 0.988) 6.232 11.599 ( -0.000 8.637 4.571) 9.772 11.892 ( 0.000 -3.893 0.866) 3.988 11.941 ( 0.000 -2.516 -4.844) 5.459 12.123 ( -0.000 -0.245 7.965) 7.969 12.435 ( -0.000 10.063 1.149) 10.128 12.756 ( 0.000 10.325 -12.489) 16.204 12.884 ( -0.000 14.204 9.286) 16.970 13.673 ( 0.000 -4.373 -9.727) 10.664 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -0.033 8.980 27.169) 28.615 2.699 ( 6.693 9.659 22.746) 25.602 3.336 ( 5.079 4.513 3.822) 7.796 3.460 ( -6.897 -0.116 -7.761) 10.383 3.631 ( 1.068 -4.478 -22.602) 23.066 3.754 ( 2.786 -2.270 -7.417) 8.242 4.383 ( -1.089 -12.428 -0.041) 12.476 4.624 ( -7.048 -12.879 -6.462) 16.040 4.920 ( 5.896 -4.024 0.501) 7.156 5.110 ( -5.093 -2.072 -0.026) 5.499 5.374 ( 4.613 0.645 -1.122) 4.791 5.406 ( -1.098 4.415 2.124) 5.021 9.304 ( 0.139 -4.687 6.221) 7.790 9.386 ( 2.474 -1.608 6.118) 6.793 9.552 ( 1.170 -3.423 -5.270) 6.392 9.773 ( -0.232 -3.928 0.439) 3.959 10.052 ( 0.930 0.811 -4.948) 5.099 10.138 ( -0.988 1.752 -4.987) 5.377 11.035 ( -5.413 -1.557 4.442) 7.173 11.149 ( -2.703 0.331 3.171) 4.180 11.272 ( 4.687 1.787 0.656) 5.058 11.450 ( 3.263 5.430 1.261) 6.459 11.675 ( -3.429 8.019 3.357) 9.345 11.804 ( -2.904 -3.365 -4.750) 6.505 11.971 ( 2.916 0.143 3.658) 4.680 12.158 ( -1.059 -0.514 5.306) 5.435 12.518 ( -1.486 10.548 1.795) 10.802 12.826 ( 3.147 10.011 -8.019) 13.207 13.071 ( 0.304 11.823 7.103) 13.796 13.547 ( -2.770 -3.812 -8.595) 9.802 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 4.384 10.357 19.781) 22.754 3.033 ( 6.913 8.823 14.626) 18.428 3.302 ( -7.465 -2.608 -1.071) 7.980 3.450 ( 1.145 2.325 -7.938) 8.350 3.499 ( 6.026 -0.012 -11.078) 12.611 3.723 ( 0.135 0.163 -9.278) 9.281 4.255 ( -0.030 -10.406 -1.529) 10.518 4.363 ( -4.038 -10.775 -5.548) 12.774 4.980 ( 0.391 -1.321 1.187) 1.819 5.027 ( 1.216 -4.221 -0.993) 4.503 5.406 ( -3.643 3.678 1.246) 5.325 5.442 ( 3.410 -0.977 -0.168) 3.551 9.298 ( -0.168 -3.021 3.896) 4.933 9.471 ( 2.849 -1.873 5.720) 6.659 9.514 ( 3.482 -3.019 -4.708) 6.589 9.730 ( -0.696 -1.154 -3.319) 3.582 10.031 ( -2.267 1.454 -1.626) 3.146 10.123 ( 2.609 0.431 -6.331) 6.861 10.962 ( -5.897 -0.898 6.605) 8.900 11.106 ( -2.260 -2.315 0.641) 3.298 11.382 ( 4.907 0.524 3.102) 5.829 11.532 ( -1.140 3.991 -2.236) 4.715 11.684 ( -2.111 1.307 2.439) 3.480 11.722 ( -4.394 4.316 0.721) 6.202 12.033 ( 0.820 -0.993 4.996) 5.159 12.153 ( -0.835 -0.634 1.094) 1.515 12.642 ( 3.310 7.356 4.840) 9.407 12.895 ( -0.380 6.728 -6.102) 9.091 13.205 ( -0.825 8.337 5.316) 9.922 13.424 ( -2.596 -2.281 -4.407) 5.600 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( 7.379 5.745 10.908) 14.369 3.023 ( -10.541 -5.479 -3.797) 12.472 3.369 ( 2.821 7.735 5.262) 9.771 3.412 ( -6.842 1.720 5.615) 9.017 3.568 ( 7.981 6.674 -8.708) 13.567 3.708 ( 5.805 1.165 -7.246) 9.357 4.164 ( 0.962 -3.882 -3.462) 5.290 4.262 ( 5.561 -6.767 -6.432) 10.867 4.875 ( -10.138 1.204 -1.159) 10.274 5.054 ( 5.538 -6.041 -1.698) 8.369 5.390 ( -2.031 2.062 2.192) 3.631 5.477 ( 1.937 -1.108 -0.004) 2.232 9.290 ( -0.882 -1.221 2.808) 3.187 9.426 ( -1.589 -3.260 -5.708) 6.763 9.613 ( 5.740 -0.020 3.756) 6.859 9.703 ( 1.214 1.971 -5.791) 6.237 9.992 ( -4.302 4.442 -1.027) 6.268 10.159 ( 6.402 -2.260 -3.434) 7.608 10.910 ( -4.318 -0.880 6.666) 7.991 11.050 ( -0.336 -4.613 0.349) 4.638 11.405 ( -8.414 2.622 -1.328) 8.913 11.507 ( 3.902 -3.463 2.929) 5.983 11.696 ( -5.084 4.220 1.302) 6.734 11.724 ( 1.034 -0.136 5.188) 5.292 12.042 ( -1.145 -1.480 3.900) 4.325 12.128 ( -1.008 -2.004 -1.137) 2.515 12.819 ( 5.741 2.668 4.966) 8.047 12.862 ( -2.766 2.918 -3.066) 5.056 13.272 ( -2.015 4.398 4.066) 6.319 13.366 ( -1.449 -1.088 0.223) 1.826 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( -15.268 -3.343 -0.906) 15.656 3.064 ( 6.782 -3.070 4.517) 8.707 3.118 ( -17.618 1.193 0.494) 17.666 3.605 ( 5.732 2.184 4.304) 7.494 3.762 ( 8.734 4.225 -2.215) 9.951 3.860 ( 11.945 11.006 -3.815) 16.684 4.188 ( 3.129 0.520 -5.745) 6.562 4.259 ( 3.556 0.009 -7.562) 8.356 4.704 ( -8.093 2.694 -1.087) 8.599 5.066 ( 3.689 -4.164 -2.580) 6.133 5.404 ( -0.335 0.207 3.232) 3.256 5.486 ( 0.604 -0.875 -0.663) 1.253 9.281 ( -1.806 0.191 2.454) 3.053 9.315 ( -3.915 -0.845 -5.624) 6.904 9.708 ( 3.563 4.674 -4.421) 7.354 9.738 ( 3.041 1.268 -2.830) 4.343 9.981 ( -1.685 4.774 1.077) 5.176 10.235 ( 6.537 -2.739 -0.876) 7.141 10.881 ( -1.667 -1.489 2.831) 3.607 11.020 ( 1.947 -6.017 2.010) 6.636 11.257 ( -9.759 1.594 1.449) 9.994 11.557 ( 3.202 -6.141 5.602) 8.908 11.637 ( -5.861 1.516 0.744) 6.099 11.750 ( -0.503 -3.140 5.184) 6.081 12.029 ( -1.249 -1.958 3.309) 4.043 12.067 ( -1.831 -1.484 -3.273) 4.033 12.746 ( -6.709 -0.277 -0.091) 6.715 13.037 ( 10.931 -1.324 4.643) 11.949 13.274 ( -3.187 0.790 2.506) 4.130 13.330 ( -2.480 -2.081 2.825) 4.297 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -0.000 7.292 27.144) 28.106 2.875 ( -0.000 8.126 20.544) 22.092 3.329 ( 0.000 2.882 -2.755) 3.987 3.436 ( 0.000 -0.238 -23.588) 23.589 3.479 ( 0.000 1.455 -10.418) 10.519 3.673 ( 0.000 -1.793 -1.215) 2.166 4.280 ( 0.000 -12.722 2.198) 12.910 4.534 ( 0.000 -12.109 -5.717) 13.391 4.791 ( 0.000 -9.322 2.334) 9.609 5.137 ( -0.000 -4.145 2.247) 4.715 5.325 ( 0.000 3.589 -2.853) 4.585 5.491 ( -0.000 4.816 2.535) 5.442 9.299 ( -0.000 -6.192 8.565) 10.569 9.384 ( -0.000 -0.304 4.511) 4.521 9.475 ( 0.000 -3.630 -5.085) 6.248 9.748 ( -0.000 -4.848 3.586) 6.030 10.008 ( 0.000 1.379 -8.204) 8.319 10.148 ( 0.000 2.003 -1.622) 2.577 11.086 ( -0.000 -1.769 2.396) 2.978 11.226 ( 0.000 1.377 -3.872) 4.109 11.232 ( -0.000 1.396 5.161) 5.347 11.469 ( -0.000 4.867 0.968) 4.962 11.773 ( 0.000 -1.058 -4.601) 4.721 11.798 ( -0.000 7.063 1.045) 7.140 11.965 ( -0.000 0.700 2.643) 2.734 12.197 ( -0.000 -1.620 5.528) 5.760 12.650 ( -0.000 9.409 1.340) 9.504 12.847 ( 0.000 12.817 -9.325) 15.850 13.219 ( -0.000 9.490 5.834) 11.140 13.476 ( 0.000 -2.998 -9.403) 9.870 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( -0.693 3.590 21.887) 22.190 3.073 ( 5.280 3.414 5.960) 8.663 3.322 ( -1.664 1.370 -10.450) 10.670 3.364 ( 3.712 2.827 -5.515) 7.224 3.437 ( 0.826 7.231 -6.723) 9.908 3.678 ( 0.292 1.518 -2.625) 3.047 4.169 ( -0.995 -10.638 3.017) 11.103 4.335 ( -6.745 -9.055 -1.513) 11.392 4.790 ( 8.282 -10.989 2.769) 14.036 5.089 ( -3.422 -0.874 1.545) 3.855 5.373 ( 3.025 1.934 -1.590) 3.927 5.514 ( -3.032 2.815 1.027) 4.263 9.296 ( 0.183 -5.029 7.523) 9.051 9.411 ( 1.288 -3.586 -4.594) 5.968 9.450 ( 2.592 0.602 5.592) 6.193 9.722 ( -0.834 -2.865 2.155) 3.681 9.986 ( 2.377 0.397 -7.086) 7.485 10.147 ( -2.696 3.478 -0.187) 4.405 11.043 ( -3.136 -2.439 1.529) 4.256 11.173 ( -5.183 0.248 -1.763) 5.480 11.295 ( 5.006 -0.755 0.578) 5.095 11.557 ( 2.973 3.916 1.110) 5.040 11.719 ( -2.644 0.326 -3.585) 4.466 11.830 ( -2.506 5.013 -1.484) 5.797 12.014 ( 2.640 -0.462 2.854) 3.915 12.185 ( -2.146 -2.140 2.245) 3.772 12.718 ( -1.057 6.085 2.121) 6.530 12.932 ( 0.931 11.124 -8.004) 13.736 13.315 ( -0.844 5.485 2.971) 6.294 13.391 ( -0.334 -1.429 -6.973) 7.126 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 2.194 -3.382 10.976) 11.693 3.075 ( -4.330 0.700 -10.470) 11.352 3.356 ( 6.895 -5.178 6.671) 10.902 3.485 ( 5.066 12.314 -2.787) 13.604 3.550 ( 4.395 10.042 -2.097) 11.160 3.637 ( -4.460 2.323 -3.739) 6.267 4.114 ( 1.425 -4.011 2.371) 4.873 4.171 ( -4.603 -3.238 1.852) 5.925 4.853 ( 8.770 -9.604 1.245) 13.065 5.024 ( -6.038 0.813 1.227) 6.215 5.424 ( 2.425 0.486 -1.105) 2.709 5.473 ( -3.761 1.311 0.220) 3.989 9.304 ( 0.234 -3.041 5.881) 6.625 9.366 ( 0.738 -2.632 -4.974) 5.676 9.564 ( 4.489 1.208 6.740) 8.187 9.696 ( -1.089 1.371 -2.104) 2.737 10.012 ( 5.092 -0.948 -3.139) 6.056 10.123 ( -4.737 4.896 0.129) 6.814 10.979 ( -1.394 -3.985 1.032) 4.346 11.056 ( -6.477 -1.002 -1.368) 6.695 11.378 ( 6.604 -3.927 0.665) 7.712 11.571 ( -6.648 3.606 -2.921) 8.107 11.696 ( 2.910 -1.711 1.101) 3.550 11.803 ( -3.544 2.641 -2.710) 5.184 12.054 ( 1.011 -2.271 3.420) 4.228 12.124 ( -2.474 -2.123 -1.457) 3.571 12.782 ( 2.984 0.780 3.250) 4.480 12.948 ( -4.218 7.392 -6.334) 10.609 13.337 ( 0.893 -0.331 -1.170) 1.509 13.364 ( -1.228 1.461 -0.855) 2.091 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -9.380 2.045 -3.154) 10.105 2.922 ( 6.461 -7.101 3.154) 10.105 3.424 ( 8.262 -11.566 -0.401) 14.220 3.424 ( -14.148 1.372 0.401) 14.220 3.762 ( 8.971 11.028 -4.051) 14.782 3.762 ( 5.065 13.283 4.051) 14.782 4.161 ( 3.763 3.092 -2.158) 5.327 4.161 ( 0.796 4.804 2.158) 5.327 4.904 ( 7.179 -7.626 -0.917) 10.514 4.904 ( -10.194 2.404 0.917) 10.514 5.446 ( 1.504 -0.831 -2.310) 2.879 5.446 ( -1.471 0.887 2.310) 2.879 9.318 ( -0.964 -0.731 -4.457) 4.618 9.318 ( -0.151 -1.200 4.457) 4.618 9.695 ( 0.386 4.802 -5.045) 6.976 9.695 ( 3.966 2.735 5.045) 6.976 10.093 ( 4.871 -0.242 -1.191) 5.020 10.093 ( -2.645 4.097 1.191) 5.020 10.936 ( -1.405 -4.057 -2.587) 5.013 10.936 ( -2.811 -3.245 2.587) 5.013 11.439 ( -8.112 1.185 -1.656) 8.364 11.439 ( 5.082 -6.433 1.656) 8.364 11.726 ( -4.663 -0.632 -2.480) 5.319 11.726 ( 1.784 -4.354 2.480) 5.319 12.053 ( -1.478 -1.924 -4.005) 4.683 12.053 ( -0.927 -2.242 4.005) 4.683 12.875 ( -6.431 4.056 -2.842) 8.117 12.875 ( 6.728 -3.542 2.842) 8.117 13.334 ( -0.413 -2.193 -0.700) 2.339 13.334 ( -1.693 -1.454 0.700) 2.339 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( -0.000 -8.256 17.189) 19.069 3.020 ( 0.000 1.034 -6.131) 6.218 3.314 ( 0.000 -0.906 -4.187) 4.284 3.369 ( 0.000 11.936 -4.322) 12.694 3.434 ( 0.000 7.252 -7.748) 10.612 3.723 ( -0.000 5.815 2.891) 6.494 4.119 ( -0.000 -6.913 6.119) 9.232 4.372 ( -0.000 -0.773 4.221) 4.291 4.595 ( -0.000 -15.714 5.508) 16.651 5.116 ( -0.000 -1.315 1.924) 2.331 5.366 ( 0.000 3.439 -1.480) 3.744 5.561 ( 0.000 0.625 -0.263) 0.678 9.292 ( -0.000 -6.170 9.199) 11.076 9.341 ( 0.000 -3.318 -3.606) 4.900 9.483 ( -0.000 3.161 5.948) 6.736 9.722 ( -0.000 -3.578 5.211) 6.321 9.925 ( 0.000 2.159 -8.520) 8.790 10.219 ( -0.000 4.426 2.606) 5.136 11.064 ( 0.000 -3.120 0.738) 3.206 11.130 ( 0.000 -1.095 -10.602) 10.658 11.293 ( -0.000 -1.083 3.367) 3.537 11.546 ( 0.000 1.429 -0.557) 1.534 11.733 ( 0.000 1.676 -3.617) 3.986 11.868 ( 0.000 2.579 -5.260) 5.858 12.003 ( -0.000 0.311 1.854) 1.880 12.186 ( -0.000 -4.249 1.509) 4.508 12.780 ( -0.000 2.326 -0.235) 2.338 12.988 ( 0.000 12.942 -8.163) 15.301 13.326 ( 0.000 -1.052 -7.679) 7.751 13.376 ( -0.000 2.347 0.298) 2.366 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -0.226 -13.756 6.458) 15.198 3.048 ( 4.354 1.671 -5.378) 7.119 3.214 ( -1.220 -9.208 -4.329) 10.248 3.488 ( 5.291 7.801 -5.070) 10.703 3.575 ( 3.610 19.151 -0.098) 19.489 3.774 ( -3.664 5.680 3.229) 7.491 4.127 ( -0.741 0.974 7.520) 7.619 4.305 ( -8.344 -2.363 9.146) 12.604 4.618 ( 9.381 -8.892 4.720) 13.761 5.104 ( -1.880 -0.266 2.189) 2.898 5.399 ( 0.907 2.315 -1.324) 2.817 5.528 ( -2.379 -0.977 -1.385) 2.921 9.297 ( 0.714 -3.938 3.742) 5.479 9.301 ( 0.928 -3.999 1.547) 4.388 9.580 ( 2.013 4.349 6.838) 8.350 9.721 ( -0.656 -0.923 3.687) 3.857 9.923 ( 2.511 2.081 -5.236) 6.169 10.255 ( -3.485 5.074 2.854) 6.785 10.963 ( -3.148 -3.305 -4.466) 6.386 11.112 ( 0.966 -1.182 -5.725) 5.925 11.259 ( -0.586 -4.143 1.285) 4.377 11.590 ( 4.882 -1.228 -1.493) 5.251 11.686 ( -4.450 1.263 -4.546) 6.485 11.828 ( -1.227 0.184 -6.786) 6.898 12.031 ( 1.346 -0.262 1.483) 2.020 12.127 ( -1.811 -4.836 -0.232) 5.170 12.768 ( -0.416 -2.063 -0.539) 2.172 13.051 ( -1.852 11.620 -7.513) 13.960 13.280 ( 0.969 -0.991 -4.863) 5.056 13.375 ( -0.048 -1.078 -2.345) 2.582 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 0.000 -19.708 3.858) 20.082 2.891 ( 0.000 -18.179 -0.553) 18.187 3.203 ( 0.000 10.071 -9.316) 13.719 3.484 ( 0.000 7.733 -2.972) 8.285 3.750 ( -0.000 21.270 1.740) 21.341 3.881 ( -0.000 5.566 3.564) 6.609 4.227 ( -0.000 6.366 9.055) 11.069 4.322 ( -0.000 -20.322 5.451) 21.040 4.598 ( -0.000 9.570 12.604) 15.826 5.121 ( -0.000 -0.820 1.751) 1.934 5.416 ( -0.000 2.729 -0.243) 2.739 5.509 ( 0.000 -3.406 -3.208) 4.679 9.255 ( 0.000 -2.234 -1.691) 2.802 9.288 ( -0.000 -6.167 8.349) 10.380 9.658 ( -0.000 5.216 7.387) 9.043 9.746 ( -0.000 -1.437 6.705) 6.857 9.906 ( 0.000 4.980 -4.731) 6.869 10.356 ( -0.000 4.121 3.664) 5.514 10.963 ( 0.000 0.425 -11.722) 11.729 10.973 ( 0.000 -5.292 -2.201) 5.731 11.280 ( -0.000 -3.035 1.549) 3.407 11.491 ( 0.000 -2.689 -5.161) 5.820 11.713 ( 0.000 0.654 -4.151) 4.202 11.765 ( 0.000 -2.454 -10.464) 10.748 12.034 ( -0.000 0.941 1.606) 1.861 12.084 ( 0.000 -6.129 -0.750) 6.174 12.729 ( 0.000 -5.007 -2.875) 5.774 13.125 ( 0.000 10.823 -7.604) 13.227 13.254 ( 0.000 2.893 -4.480) 5.333 13.316 ( 0.000 -5.281 -4.747) 7.101 ======================= Grid point 342 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.000 -0.000 31.465) 31.465 2.010 ( -0.000 -0.000 31.465) 31.465 2.511 ( -0.000 -0.000 35.618) 35.618 3.833 ( 0.000 0.000 -15.771) 15.771 3.833 ( 0.000 0.000 -15.771) 15.771 4.011 ( 0.000 0.000 -7.359) 7.359 4.899 ( -0.000 -0.000 5.332) 5.332 4.899 ( -0.000 -0.000 5.332) 5.332 4.933 ( 0.000 0.000 -4.540) 4.540 5.241 ( 0.000 0.000 -7.979) 7.979 5.354 ( 0.000 0.000 -5.190) 5.190 5.354 ( 0.000 0.000 -5.190) 5.190 9.345 ( -0.000 -0.000 7.797) 7.797 9.345 ( -0.000 -0.000 7.797) 7.797 9.822 ( 0.000 0.000 -2.137) 2.137 9.822 ( 0.000 -0.000 -2.137) 2.137 9.851 ( -0.000 -0.000 1.471) 1.471 10.266 ( 0.000 0.000 -5.223) 5.223 11.142 ( 0.000 0.000 0.373) 0.373 11.142 ( -0.000 -0.000 0.373) 0.373 11.222 ( 0.000 0.000 -1.079) 1.079 11.222 ( 0.000 0.000 -1.079) 1.079 11.342 ( -0.000 -0.000 6.516) 6.516 11.973 ( -0.000 0.000 1.266) 1.266 11.973 ( -0.000 -0.000 1.266) 1.266 12.285 ( 0.000 0.000 -4.121) 4.121 12.285 ( 0.000 0.000 -4.121) 4.121 12.360 ( -0.000 -0.000 22.917) 22.917 12.577 ( 0.000 0.000 -21.173) 21.173 13.846 ( 0.000 0.000 -11.032) 11.032 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -9.319 -5.381 33.776) 35.448 2.294 ( 6.368 3.677 28.040) 28.988 2.931 ( 13.501 7.795 25.186) 29.620 3.619 ( -6.347 -3.664 -13.710) 15.546 3.806 ( 3.539 2.043 -17.872) 18.333 3.939 ( -1.851 -1.069 -10.461) 10.677 4.751 ( -7.547 -4.357 2.914) 9.189 4.947 ( 1.954 1.128 -1.544) 2.734 5.030 ( 0.539 0.311 2.056) 2.148 5.129 ( -10.627 -6.135 -5.420) 13.414 5.202 ( 2.251 1.300 -4.910) 5.556 5.438 ( 4.381 2.529 -3.660) 6.244 9.379 ( -1.195 -0.690 5.676) 5.841 9.392 ( -0.181 -0.105 9.491) 9.493 9.705 ( -3.221 -1.859 -3.290) 4.965 9.853 ( -0.485 -0.280 -0.173) 0.586 9.944 ( 6.225 3.594 -2.040) 7.472 10.197 ( -2.950 -1.703 -5.629) 6.580 11.117 ( -6.396 -3.693 2.276) 7.729 11.135 ( 0.899 0.519 1.501) 1.825 11.219 ( 4.633 2.675 0.228) 5.355 11.259 ( 2.260 1.305 -0.487) 2.654 11.412 ( 0.939 0.542 6.803) 6.889 11.973 ( 1.078 0.623 2.453) 2.751 12.039 ( 0.496 0.287 2.291) 2.361 12.162 ( -5.774 -3.333 -9.220) 11.378 12.201 ( -0.220 -0.127 -1.856) 1.874 12.583 ( 5.346 3.087 18.977) 19.955 12.609 ( 10.215 5.898 -14.211) 18.469 13.737 ( -2.956 -1.707 -11.903) 12.383 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 0.410 0.237 30.000) 30.004 2.631 ( 8.892 5.134 22.396) 24.637 3.320 ( 9.611 5.549 13.570) 17.530 3.398 ( -6.142 -3.546 -9.745) 12.053 3.757 ( 2.060 1.190 -17.499) 17.660 3.788 ( -4.225 -2.439 -15.352) 16.108 4.610 ( -5.706 -3.295 -0.078) 6.590 4.781 ( -12.584 -7.265 -6.782) 16.035 4.975 ( -3.541 -2.044 -2.057) 4.577 5.063 ( 4.322 2.495 2.946) 5.795 5.249 ( 1.699 0.981 -1.344) 2.378 5.500 ( 2.692 1.554 -1.594) 3.494 9.370 ( -2.021 -1.167 3.242) 3.995 9.466 ( 0.968 0.559 10.973) 11.030 9.635 ( -0.821 -0.474 -4.902) 4.993 9.814 ( -1.575 -0.909 -5.414) 5.711 10.067 ( 5.824 3.362 -1.798) 6.961 10.077 ( -4.154 -2.399 -5.905) 7.608 10.996 ( -6.475 -3.739 6.026) 9.603 11.170 ( 0.599 0.346 1.153) 1.345 11.326 ( 3.509 2.026 1.411) 4.290 11.346 ( 5.976 3.450 0.846) 6.953 11.467 ( 0.143 0.083 7.535) 7.537 11.871 ( -9.047 -5.223 -5.481) 11.797 12.004 ( -0.041 -0.024 2.464) 2.464 12.155 ( 2.321 1.340 1.966) 3.324 12.287 ( 7.731 4.464 1.441) 9.043 12.751 ( 8.521 4.920 -10.096) 14.098 12.816 ( 5.198 3.001 16.144) 17.224 13.578 ( -4.566 -2.636 -9.985) 11.292 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 9.468 5.466 21.915) 24.491 2.956 ( 8.493 4.903 15.818) 18.611 3.245 ( -4.055 -2.341 -1.624) 4.955 3.506 ( -0.153 -0.089 2.703) 2.709 3.571 ( -3.580 -2.067 -21.289) 21.687 3.693 ( 2.634 1.521 -10.183) 10.628 4.453 ( -9.738 -5.622 -5.441) 12.492 4.532 ( -1.652 -0.954 -6.431) 6.708 4.869 ( -5.382 -3.107 -1.478) 6.388 5.202 ( 5.506 3.179 3.514) 7.265 5.232 ( -1.734 -1.001 -2.968) 3.580 5.536 ( 0.768 0.444 0.420) 0.982 9.337 ( -2.284 -1.319 1.707) 3.141 9.559 ( 0.156 0.090 8.827) 8.829 9.604 ( 1.357 0.783 -6.435) 6.623 9.724 ( -1.203 -0.695 -7.964) 8.084 9.948 ( -3.759 -2.170 -6.132) 7.512 10.179 ( 5.340 3.083 -2.219) 6.553 10.918 ( -4.759 -2.748 9.642) 11.098 11.156 ( -2.134 -1.232 -0.479) 2.510 11.400 ( 1.305 0.754 -0.850) 1.731 11.460 ( 2.387 1.378 2.415) 3.665 11.539 ( 2.660 1.535 7.160) 7.791 11.692 ( -4.727 -2.729 3.720) 6.605 12.014 ( 0.119 0.069 1.070) 1.079 12.200 ( -0.201 -0.116 3.162) 3.170 12.526 ( 10.890 6.288 5.955) 13.914 12.832 ( 3.324 1.919 -7.382) 8.320 13.015 ( 4.184 2.416 12.789) 13.671 13.434 ( -3.546 -2.047 -4.626) 6.178 ======================= Grid point 346 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 12.695 7.330 12.867) 19.505 3.031 ( -11.102 -6.409 1.557) 12.913 3.280 ( 7.348 4.242 7.834) 11.548 3.324 ( -13.044 -7.531 -1.183) 15.108 3.482 ( 9.118 5.264 -15.891) 19.062 3.780 ( 6.078 3.509 -2.848) 7.574 4.252 ( -3.308 -1.910 -7.344) 8.278 4.521 ( 4.852 2.802 -10.528) 11.926 4.678 ( -11.187 -6.459 -3.131) 13.291 5.164 ( -1.905 -1.100 -3.060) 3.769 5.333 ( 4.359 2.517 2.074) 5.444 5.539 ( -1.185 -0.684 2.049) 2.464 9.294 ( -2.310 -1.333 1.269) 2.953 9.474 ( -5.845 -3.375 -7.826) 10.334 9.614 ( 3.438 1.985 -7.417) 8.413 9.772 ( 4.230 2.442 5.502) 7.357 9.835 ( -2.771 -1.600 -6.370) 7.128 10.278 ( 5.065 2.924 -3.230) 6.681 10.908 ( -2.328 -1.344 11.845) 12.146 11.075 ( -4.566 -2.636 -0.279) 5.280 11.354 ( -2.725 -1.574 -2.904) 4.282 11.495 ( -0.799 -0.461 4.683) 4.773 11.647 ( 2.676 1.545 5.205) 6.053 11.712 ( 0.108 0.062 10.729) 10.729 12.024 ( 0.526 0.304 -0.177) 0.633 12.177 ( -3.419 -1.974 2.148) 4.495 12.806 ( -2.130 -1.230 -3.027) 3.901 12.827 ( 11.592 6.693 8.156) 15.675 13.162 ( 2.718 1.569 8.934) 9.469 13.365 ( -2.228 -1.286 1.394) 2.926 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -0.000 -6.854 32.179) 32.901 2.423 ( -0.000 3.855 28.994) 29.249 3.066 ( -0.000 9.853 21.805) 23.928 3.569 ( 0.000 -1.656 -15.980) 16.065 3.642 ( 0.000 -0.156 -19.566) 19.567 3.867 ( 0.000 -3.403 -10.586) 11.120 4.766 ( -0.000 -11.985 4.102) 12.668 4.889 ( 0.000 -0.003 -1.070) 1.070 5.049 ( 0.000 -9.686 -7.207) 12.073 5.142 ( -0.000 8.223 5.318) 9.792 5.227 ( 0.000 1.624 -6.253) 6.461 5.352 ( 0.000 0.375 -3.480) 3.500 9.420 ( -0.000 -1.942 5.927) 6.237 9.433 ( -0.000 -2.377 9.289) 9.589 9.671 ( 0.000 -5.270 -3.746) 6.466 9.873 ( -0.000 -1.664 3.528) 3.901 9.907 ( 0.000 6.324 -5.674) 8.496 10.172 ( 0.000 -1.714 -5.412) 5.677 11.131 ( -0.000 -0.459 2.093) 2.142 11.182 ( 0.000 0.571 -0.742) 0.936 11.190 ( -0.000 -2.370 1.769) 2.958 11.242 ( -0.000 5.151 0.737) 5.204 11.494 ( -0.000 5.066 7.261) 8.853 11.947 ( -0.000 -1.587 2.803) 3.221 12.026 ( 0.000 -10.008 -9.215) 13.604 12.111 ( -0.000 6.418 4.315) 7.734 12.292 ( 0.000 4.078 -2.295) 4.680 12.466 ( 0.000 10.213 -15.305) 18.399 12.738 ( -0.000 8.387 18.441) 20.259 13.660 ( 0.000 -2.076 -13.790) 13.945 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -5.504 -0.510 31.985) 32.460 2.708 ( 5.519 5.182 24.450) 25.595 3.314 ( 6.588 3.712 12.675) 14.759 3.391 ( -4.802 -0.650 -14.937) 15.703 3.560 ( 4.443 -2.151 -21.971) 22.518 3.742 ( -2.665 -2.621 -11.004) 11.621 4.629 ( -3.981 -11.418 2.704) 12.391 4.806 ( -6.708 -9.836 -6.158) 13.404 4.977 ( 5.013 -3.157 1.062) 6.019 5.084 ( -7.422 3.291 -2.887) 8.616 5.287 ( -0.046 6.694 2.341) 7.091 5.406 ( 6.217 -1.028 -2.620) 6.825 9.408 ( -1.950 -2.784 4.671) 5.776 9.493 ( 2.528 -2.885 10.070) 10.775 9.592 ( -0.338 -3.894 -4.662) 6.084 9.819 ( -3.755 -0.878 -2.950) 4.855 9.987 ( 5.324 2.010 -2.348) 6.156 10.097 ( -3.315 -0.409 -4.892) 5.924 11.098 ( -4.351 -2.134 3.650) 6.067 11.167 ( -1.099 -0.070 1.881) 2.180 11.248 ( 5.717 1.381 1.190) 6.001 11.339 ( 3.257 5.976 -0.149) 6.808 11.568 ( -2.309 5.148 6.359) 8.501 11.861 ( -2.709 -6.662 -8.154) 10.872 12.005 ( 3.967 -0.728 4.784) 6.258 12.162 ( -2.809 2.576 0.476) 3.841 12.314 ( 0.469 11.182 1.527) 11.296 12.590 ( 9.042 8.238 -10.251) 15.960 12.939 ( 0.881 7.996 15.581) 17.535 13.534 ( -1.829 -2.057 -13.078) 13.365 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( -0.146 5.101 27.595) 28.063 2.993 ( 5.889 5.637 17.260) 19.089 3.256 ( -1.127 2.634 -11.193) 11.554 3.415 ( -0.627 -7.412 -17.744) 19.240 3.502 ( 5.802 -0.386 4.619) 7.427 3.618 ( -1.798 3.019 -13.666) 14.111 4.465 ( -4.034 -11.126 0.629) 11.851 4.524 ( -8.322 -9.508 -6.080) 14.023 4.962 ( -6.331 2.006 -0.821) 6.692 5.089 ( 6.424 -2.670 0.291) 6.963 5.321 ( -3.607 5.591 1.264) 6.772 5.478 ( 4.917 -1.638 -0.993) 5.277 9.372 ( -2.249 -2.368 3.457) 4.756 9.528 ( 0.682 -3.124 -5.704) 6.539 9.586 ( 3.447 -2.729 9.747) 10.693 9.708 ( -4.047 -0.389 -7.291) 8.348 9.989 ( -4.980 1.023 -3.578) 6.216 10.087 ( 5.646 0.372 -2.388) 6.141 11.032 ( -4.856 -1.799 6.914) 8.638 11.152 ( -0.121 -2.038 -0.284) 2.061 11.377 ( 3.436 2.331 1.619) 4.456 11.434 ( 3.397 4.169 -1.761) 5.659 11.614 ( -1.926 4.557 5.129) 7.126 11.734 ( -1.883 -2.657 -1.126) 3.446 12.057 ( -2.197 2.073 2.897) 4.185 12.171 ( 3.243 -1.604 0.905) 3.729 12.506 ( 5.794 10.417 6.231) 13.450 12.732 ( 6.056 5.582 -7.855) 11.381 13.110 ( 0.572 6.123 12.292) 13.745 13.416 ( -1.262 -1.151 -8.668) 8.834 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 4.694 6.559 19.049) 20.686 3.116 ( -5.419 -6.778 -6.294) 10.720 3.282 ( 3.250 4.281 5.435) 7.644 3.300 ( 7.040 7.731 -6.389) 12.254 3.453 ( -7.349 0.723 -7.396) 10.451 3.667 ( 7.525 0.978 -2.615) 8.027 4.247 ( -6.164 -7.131 -4.735) 10.549 4.369 ( 1.671 -7.598 -5.155) 9.332 4.836 ( -10.505 1.276 -2.001) 10.770 5.127 ( 2.168 -3.665 -2.318) 4.849 5.339 ( -0.269 4.391 1.937) 4.807 5.521 ( 2.610 -2.158 0.388) 3.409 9.334 ( -2.511 -1.480 2.939) 4.139 9.452 ( -1.877 -4.029 -8.042) 9.189 9.578 ( -2.124 2.717 -6.338) 7.215 9.708 ( 4.672 -3.187 4.139) 7.009 9.906 ( -4.936 3.848 -0.962) 6.332 10.171 ( 6.363 -0.673 -2.414) 6.838 10.993 ( -3.043 -2.780 7.693) 8.727 11.123 ( -1.003 -1.811 0.795) 2.218 11.352 ( -4.047 0.390 -3.789) 5.557 11.551 ( 3.832 2.934 1.855) 5.170 11.641 ( -1.013 1.003 4.310) 4.540 11.758 ( 2.169 0.439 6.000) 6.395 12.045 ( -2.115 1.989 0.134) 2.907 12.190 ( 0.274 -3.631 1.236) 3.845 12.767 ( 8.505 7.215 6.112) 12.718 12.789 ( 2.076 2.096 -2.705) 4.002 13.229 ( -0.153 3.528 8.842) 9.521 13.372 ( 0.509 -0.015 -2.177) 2.236 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -0.000 0.608 29.619) 29.626 2.880 ( -0.000 6.295 25.195) 25.970 3.303 ( 0.000 -2.934 -26.864) 27.023 3.329 ( -0.000 -0.367 2.252) 2.282 3.376 ( 0.000 1.139 -9.804) 9.869 3.685 ( 0.000 -1.796 -6.878) 7.109 4.557 ( -0.000 -13.770 3.609) 14.235 4.742 ( 0.000 -12.671 -5.783) 13.929 4.886 ( -0.000 -1.313 1.189) 1.771 5.221 ( 0.000 4.450 -4.594) 6.396 5.241 ( 0.000 -3.461 0.864) 3.567 5.399 ( -0.000 6.367 2.902) 6.997 9.440 ( -0.000 -2.320 4.863) 5.388 9.478 ( -0.000 -5.586 9.906) 11.373 9.522 ( 0.000 -4.443 -4.592) 6.389 9.865 ( -0.000 -4.354 4.522) 6.277 9.899 ( 0.000 3.403 -9.986) 10.550 10.105 ( 0.000 1.116 -2.922) 3.128 11.136 ( -0.000 -1.608 2.237) 2.755 11.186 ( 0.000 0.534 -2.300) 2.362 11.239 ( -0.000 1.691 5.225) 5.492 11.359 ( -0.000 6.453 -0.130) 6.455 11.682 ( -0.000 5.582 4.085) 6.917 11.776 ( 0.000 -3.634 -7.934) 8.727 11.978 ( -0.000 -0.119 3.393) 3.395 12.236 ( -0.000 0.889 2.593) 2.741 12.453 ( -0.000 11.924 2.604) 12.205 12.525 ( 0.000 13.128 -11.081) 17.180 13.104 ( -0.000 7.603 12.955) 15.021 13.441 ( 0.000 -1.354 -14.203) 14.267 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -2.659 4.205 27.840) 28.281 3.041 ( 2.803 -0.284 -5.793) 6.442 3.176 ( 0.637 4.953 -3.968) 6.378 3.293 ( 0.221 2.454 -12.423) 12.665 3.412 ( 6.108 -3.728 5.664) 9.126 3.620 ( -2.601 1.527 -6.426) 7.098 4.424 ( -3.014 -12.931 3.899) 13.838 4.518 ( -6.940 -11.421 -4.342) 14.052 4.939 ( 6.447 -4.027 1.334) 7.718 5.101 ( -6.935 1.456 -0.743) 7.126 5.349 ( 6.964 -0.779 -1.426) 7.151 5.448 ( -3.112 5.050 2.029) 6.269 9.416 ( -2.529 -2.666 5.615) 6.710 9.453 ( 0.108 -3.823 -4.773) 6.116 9.537 ( 4.337 -4.564 8.989) 10.975 9.754 ( -5.889 -0.318 -4.828) 7.622 9.958 ( 6.110 -1.589 -1.968) 6.613 10.080 ( -3.655 3.012 -1.365) 4.929 11.103 ( -1.706 -2.464 1.849) 3.521 11.158 ( -3.009 -0.352 -2.507) 3.933 11.320 ( 5.245 0.587 4.742) 7.096 11.449 ( 1.360 6.732 -1.386) 7.006 11.698 ( -0.691 -0.285 -2.980) 3.072 11.728 ( -1.779 3.749 -0.711) 4.211 12.048 ( 5.065 -1.064 3.349) 6.165 12.199 ( -4.960 1.783 -0.994) 5.364 12.586 ( 1.691 9.871 5.423) 11.389 12.660 ( 5.260 11.108 -8.255) 14.805 13.238 ( -0.257 5.447 9.481) 10.937 13.348 ( 0.464 -0.233 -11.814) 11.826 ======================= Grid point 366 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 3.056 -0.501 -21.284) 21.508 2.975 ( -1.962 2.396 21.284) 21.508 3.295 ( 2.335 7.243 -3.950) 8.574 3.295 ( 5.106 5.644 3.950) 8.574 3.540 ( -3.559 3.298 -7.971) 9.332 3.540 ( 4.636 -1.434 7.971) 9.332 4.275 ( -5.918 -8.707 -3.204) 11.004 4.275 ( -4.582 -9.478 3.204) 11.004 5.004 ( 2.004 -3.383 -1.246) 4.125 5.004 ( -3.932 0.044 1.246) 4.125 5.430 ( 4.463 -1.381 -1.023) 4.782 5.430 ( -3.427 3.174 1.023) 4.782 9.388 ( -0.233 -3.077 -5.460) 6.272 9.388 ( -2.549 -1.740 5.460) 6.272 9.629 ( -4.626 2.050 -7.124) 8.738 9.629 ( 4.088 -2.982 7.124) 8.738 10.035 ( 3.424 -0.590 -2.406) 4.226 10.035 ( -2.223 2.671 2.406) 4.226 11.070 ( -0.699 -3.640 -4.185) 5.590 11.070 ( -2.803 -2.425 4.185) 5.590 11.456 ( -3.561 4.664 -4.535) 7.417 11.456 ( 5.820 -0.752 4.535) 7.417 11.723 ( -2.412 3.542 -1.116) 4.428 11.723 ( 4.274 -0.317 1.116) 4.428 12.124 ( -1.475 -0.268 -3.742) 4.031 12.124 ( 0.505 -1.412 3.742) 4.031 12.761 ( 1.963 7.177 -7.218) 10.367 12.761 ( 5.234 5.289 7.218) 10.367 13.320 ( 2.723 0.836 -6.120) 6.750 13.320 ( -0.638 2.776 6.120) 6.750 ======================= Grid point 376 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.875 ( 0.000 1.360 -23.807) 23.846 3.053 ( -0.000 5.332 24.466) 25.041 3.228 ( 0.000 2.218 -11.273) 11.489 3.310 ( 0.000 -4.255 -1.857) 4.642 3.334 ( -0.000 4.013 16.218) 16.707 3.639 ( 0.000 3.525 -2.128) 4.117 4.354 ( -0.000 -12.943 5.007) 13.877 4.470 ( 0.000 -7.804 -0.493) 7.819 4.834 ( -0.000 -6.665 2.060) 6.976 5.182 ( -0.000 -3.654 2.403) 4.374 5.267 ( 0.000 5.169 -3.209) 6.085 5.528 ( -0.000 3.104 1.207) 3.331 9.387 ( 0.000 -3.723 -3.555) 5.148 9.484 ( -0.000 -6.729 10.244) 12.256 9.486 ( -0.000 0.433 5.725) 5.741 9.813 ( 0.000 2.742 -10.988) 11.325 9.837 ( -0.000 -4.659 5.376) 7.114 10.147 ( -0.000 4.239 0.987) 4.353 11.099 ( 0.000 -2.247 -8.651) 8.938 11.129 ( -0.000 -2.378 2.027) 3.125 11.333 ( -0.000 0.185 4.994) 4.997 11.482 ( -0.000 5.152 -0.039) 5.152 11.670 ( 0.000 1.155 -6.129) 6.237 11.776 ( 0.000 3.066 -3.376) 4.560 12.010 ( -0.000 0.029 1.529) 1.529 12.245 ( 0.000 -1.095 -0.630) 1.263 12.669 ( 0.000 14.059 -8.733) 16.550 12.707 ( -0.000 7.009 5.071) 8.651 13.262 ( 0.000 0.813 -12.469) 12.495 13.332 ( -0.000 3.163 5.762) 6.573 ======================= Grid point 457 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -0.000 -0.000 27.853) 27.853 2.580 ( -0.000 -0.000 27.853) 27.853 3.113 ( -0.000 -0.000 26.919) 26.919 3.493 ( 0.000 0.000 -19.654) 19.654 3.493 ( 0.000 0.000 -19.654) 19.654 3.830 ( 0.000 0.000 -11.778) 11.778 4.890 ( -0.000 -0.000 0.435) 0.435 5.008 ( -0.000 -0.000 5.945) 5.945 5.008 ( -0.000 -0.000 5.945) 5.945 5.084 ( 0.000 0.000 -8.036) 8.036 5.245 ( 0.000 0.000 -6.053) 6.053 5.245 ( 0.000 0.000 -6.053) 6.053 9.497 ( -0.000 -0.000 7.836) 7.836 9.497 ( -0.000 -0.000 7.836) 7.836 9.755 ( 0.000 0.000 -4.847) 4.847 9.755 ( 0.000 -0.000 -4.847) 4.847 9.914 ( -0.000 -0.000 4.866) 4.866 10.153 ( 0.000 0.000 -6.416) 6.416 11.155 ( -0.000 -0.000 1.141) 1.141 11.155 ( -0.000 -0.000 1.141) 1.141 11.206 ( 0.000 0.000 -0.897) 0.897 11.206 ( 0.000 0.000 -0.897) 0.897 11.517 ( -0.000 -0.000 11.828) 11.828 12.016 ( -0.000 0.000 3.212) 3.212 12.016 ( -0.000 -0.000 3.212) 3.212 12.168 ( 0.000 0.000 -20.856) 20.856 12.193 ( 0.000 0.000 -5.226) 5.226 12.193 ( 0.000 0.000 -5.226) 5.226 12.804 ( -0.000 -0.000 22.854) 22.854 13.581 ( 0.000 0.000 -16.434) 16.434 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -7.134 -4.119 30.716) 31.802 2.798 ( 3.453 1.994 24.260) 24.585 3.304 ( -3.222 -1.860 -19.408) 19.762 3.346 ( 5.389 3.111 17.638) 18.703 3.420 ( 3.420 1.975 -21.633) 21.991 3.711 ( -3.504 -2.023 -13.149) 13.757 4.809 ( -8.035 -4.639 3.120) 9.789 4.946 ( -5.928 -3.423 -0.274) 6.851 4.994 ( -2.035 -1.175 -4.800) 5.345 5.049 ( -2.714 -1.567 -1.140) 3.335 5.192 ( 4.396 2.538 3.082) 5.938 5.356 ( 6.265 3.617 -4.771) 8.665 9.485 ( -3.194 -1.844 5.403) 6.541 9.582 ( 1.339 0.773 10.004) 10.123 9.629 ( -3.564 -2.058 -4.619) 6.186 9.778 ( -0.286 -0.165 -7.228) 7.236 9.967 ( 2.676 1.545 4.098) 5.133 10.082 ( -2.696 -1.556 -6.192) 6.930 11.159 ( -3.060 -1.767 1.805) 3.967 11.165 ( 0.720 0.415 1.355) 1.589 11.225 ( 4.625 2.670 0.502) 5.364 11.243 ( 3.196 1.845 -1.368) 3.936 11.584 ( -1.085 -0.626 10.881) 10.953 11.923 ( -6.062 -3.500 -12.998) 14.763 12.038 ( 0.461 0.266 3.442) 3.483 12.118 ( 3.769 2.176 3.827) 5.796 12.142 ( 3.747 2.163 -2.349) 4.923 12.378 ( 11.744 6.781 -9.769) 16.714 12.974 ( 2.067 1.193 20.605) 20.743 13.462 ( -0.825 -0.477 -16.592) 16.619 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -3.703 -2.138 30.678) 30.975 3.030 ( 4.658 2.689 18.542) 19.306 3.131 ( -0.218 -0.126 -19.422) 19.423 3.365 ( 4.677 2.701 -22.606) 23.242 3.513 ( -6.900 -3.984 -11.436) 13.938 3.536 ( 3.555 2.052 9.077) 9.962 4.627 ( -9.051 -5.225 -0.774) 10.479 4.675 ( -12.666 -7.313 -1.633) 14.717 4.926 ( -2.168 -1.252 -2.678) 3.666 5.135 ( 4.788 2.765 4.294) 7.001 5.243 ( -0.753 -0.435 0.245) 0.903 5.457 ( 4.783 2.762 -2.812) 6.198 9.438 ( -3.468 -2.002 3.956) 5.630 9.538 ( -1.809 -1.044 -5.137) 5.545 9.661 ( -3.946 -2.278 -5.098) 6.837 9.693 ( 1.573 0.908 7.418) 7.637 9.965 ( -4.122 -2.380 -5.649) 7.387 10.063 ( 3.851 2.223 1.283) 4.628 11.110 ( -3.072 -1.774 5.410) 6.469 11.170 ( -0.521 -0.301 -1.073) 1.230 11.319 ( 3.547 2.048 -2.477) 4.787 11.355 ( 6.268 3.619 0.259) 7.242 11.620 ( -0.660 -0.381 8.192) 8.227 11.765 ( -2.169 -1.252 -4.905) 5.507 12.024 ( -0.738 -0.426 -0.869) 1.217 12.214 ( 2.339 1.350 3.338) 4.294 12.353 ( 11.221 6.478 6.312) 14.412 12.569 ( 10.109 5.836 -8.515) 14.449 13.140 ( 1.777 1.026 16.828) 16.952 13.356 ( 0.371 0.214 -12.793) 12.800 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( -0.000 -3.986 26.281) 26.582 2.953 ( -0.000 3.287 25.892) 26.100 3.201 ( 0.000 -3.437 -25.904) 26.131 3.223 ( 0.000 1.001 -19.835) 19.860 3.431 ( -0.000 -0.046 16.234) 16.234 3.645 ( 0.000 -0.570 -13.069) 13.081 4.840 ( 0.000 -12.505 2.220) 12.701 4.910 ( -0.000 -0.450 3.143) 3.175 4.937 ( 0.000 -10.281 -3.181) 10.762 5.110 ( 0.000 2.856 -5.605) 6.291 5.238 ( -0.000 4.997 2.828) 5.742 5.286 ( 0.000 5.918 -1.574) 6.124 9.531 ( -0.000 -3.443 5.535) 6.519 9.586 ( 0.000 -5.092 -4.936) 7.092 9.614 ( -0.000 -1.419 9.357) 9.464 9.765 ( 0.000 3.928 -8.819) 9.654 9.966 ( -0.000 -2.404 5.751) 6.233 10.064 ( 0.000 0.184 -5.609) 5.612 11.171 ( -0.000 -0.763 1.235) 1.452 11.177 ( 0.000 -0.199 -0.181) 0.269 11.214 ( -0.000 2.836 1.166) 3.066 11.240 ( -0.000 4.889 -0.777) 4.951 11.678 ( -0.000 -0.246 11.657) 11.659 11.813 ( 0.000 -6.421 -12.249) 13.830 12.017 ( -0.000 -1.631 3.826) 4.159 12.187 ( -0.000 4.579 -0.216) 4.584 12.223 ( 0.000 10.232 -9.550) 13.996 12.241 ( -0.000 10.800 1.954) 10.975 13.112 ( -0.000 2.551 19.461) 19.627 13.351 ( 0.000 -0.115 -18.177) 18.177 ======================= Grid point 470 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.970 ( 0.346 -3.805 -26.749) 27.021 2.970 ( -3.468 -1.603 26.749) 27.021 3.148 ( 3.797 1.884 -20.059) 20.502 3.148 ( -0.267 4.230 20.059) 20.502 3.536 ( -4.261 1.512 -10.635) 11.556 3.536 ( 3.440 -2.934 10.635) 11.556 4.700 ( -7.669 -10.424 -4.705) 13.769 4.700 ( -5.193 -11.853 4.705) 13.769 5.020 ( -6.501 4.226 -3.153) 8.370 5.020 ( 6.910 -3.517 3.153) 8.370 5.347 ( 6.645 1.267 -3.393) 7.568 5.347 ( -2.226 6.388 3.393) 7.568 9.499 ( -0.907 -4.064 -4.871) 6.408 9.499 ( -3.066 -2.817 4.871) 6.408 9.687 ( -4.919 1.286 -9.562) 10.829 9.687 ( 3.573 -3.617 9.562) 10.829 10.011 ( -3.783 2.197 -3.731) 5.750 10.011 ( 3.795 -2.178 3.731) 5.750 11.157 ( -0.870 -1.355 -2.259) 2.774 11.157 ( -0.738 -1.431 2.259) 2.774 11.303 ( 1.340 5.865 -3.283) 6.854 11.303 ( 4.409 4.093 3.283) 6.854 11.704 ( 1.027 -2.629 -7.786) 8.282 11.704 ( -2.790 -0.426 7.786) 8.282 12.104 ( -3.288 3.773 -5.065) 7.120 12.104 ( 4.912 -0.960 5.065) 7.120 12.412 ( 9.800 8.498 -7.810) 15.141 12.412 ( 2.460 12.736 7.810) 15.141 13.251 ( 1.511 0.972 -16.048) 16.149 13.251 ( 0.087 1.795 16.048) 16.149 ======================= Grid point 580 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( 0.000 0.000 -23.777) 23.777 3.076 ( 0.000 0.000 -23.777) 23.777 3.076 ( -0.000 -0.000 23.777) 23.777 3.076 ( -0.000 -0.000 23.777) 23.777 3.545 ( 0.000 0.000 -18.313) 18.313 3.545 ( -0.000 -0.000 18.313) 18.313 4.950 ( 0.000 0.000 -5.462) 5.462 4.950 ( -0.000 -0.000 5.462) 5.462 5.126 ( 0.000 0.000 -6.238) 6.238 5.126 ( 0.000 0.000 -6.238) 6.238 5.126 ( -0.000 -0.000 6.238) 6.238 5.126 ( -0.000 -0.000 6.238) 6.238 9.640 ( 0.000 0.000 -6.916) 6.916 9.640 ( 0.000 0.000 -6.916) 6.916 9.640 ( -0.000 -0.000 6.916) 6.916 9.640 ( -0.000 -0.000 6.916) 6.916 10.027 ( 0.000 0.000 -6.533) 6.533 10.027 ( -0.000 -0.000 6.533) 6.533 11.182 ( 0.000 0.000 -1.530) 1.530 11.182 ( 0.000 0.000 -1.530) 1.530 11.182 ( -0.000 -0.000 1.530) 1.530 11.182 ( -0.000 -0.000 1.530) 1.530 11.797 ( 0.000 0.000 -17.291) 17.291 11.797 ( -0.000 -0.000 17.291) 17.291 12.094 ( 0.000 0.000 -4.817) 4.817 12.094 ( 0.000 0.000 -4.817) 4.817 12.094 ( -0.000 -0.000 4.817) 4.817 12.094 ( -0.000 -0.000 4.817) 4.817 13.224 ( 0.000 0.000 -20.564) 20.564 13.224 ( -0.000 -0.000 20.564) 20.564 =================== 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 5871.972 5871.972 5302.172 0.000 -0.000 -0.000 3/30000 20.0 3142.685 3142.685 2860.610 0.000 -0.000 -0.000 3/30000 30.0 1343.189 1343.189 1250.331 0.000 -0.000 -0.000 3/30000 40.0 742.220 742.220 735.268 0.000 -0.000 -0.000 3/30000 50.0 506.999 506.999 518.564 0.000 -0.000 -0.000 3/30000 60.0 384.130 384.130 397.754 0.000 -0.000 -0.000 3/30000 70.0 304.642 304.642 316.561 0.000 -0.000 -0.000 3/30000 80.0 247.153 247.153 256.745 0.000 -0.000 -0.000 3/30000 90.0 203.663 203.663 211.145 0.000 -0.000 -0.000 3/30000 100.0 170.223 170.223 176.009 0.000 -0.000 -0.000 3/30000 110.0 144.296 144.296 148.788 0.000 -0.000 -0.000 3/30000 120.0 124.029 124.029 127.554 0.000 -0.000 -0.000 3/30000 130.0 108.029 108.029 110.832 0.000 -0.000 -0.000 3/30000 140.0 95.250 95.250 97.514 0.000 -0.000 -0.000 3/30000 150.0 84.918 84.918 86.773 0.000 -0.000 -0.000 3/30000 160.0 76.459 76.459 78.000 0.000 -0.000 -0.000 3/30000 170.0 69.448 69.448 70.745 0.000 -0.000 -0.000 3/30000 180.0 63.570 63.570 64.674 0.000 -0.000 -0.000 3/30000 190.0 58.587 58.587 59.537 0.000 -0.000 -0.000 3/30000 200.0 54.319 54.319 55.146 0.000 -0.000 -0.000 3/30000 210.0 50.631 50.631 51.357 0.000 -0.000 -0.000 3/30000 220.0 47.416 47.416 48.058 0.000 -0.000 -0.000 3/30000 230.0 44.591 44.591 45.163 0.000 -0.000 -0.000 3/30000 240.0 42.090 42.090 42.605 0.000 -0.000 -0.000 3/30000 250.0 39.863 39.863 40.328 0.000 -0.000 -0.000 3/30000 260.0 37.867 37.867 38.289 0.000 -0.000 -0.000 3/30000 270.0 36.068 36.068 36.454 0.000 -0.000 -0.000 3/30000 280.0 34.439 34.439 34.793 0.000 -0.000 -0.000 3/30000 290.0 32.956 32.956 33.284 0.000 -0.000 -0.000 3/30000 300.0 31.601 31.601 31.905 0.000 -0.000 -0.000 3/30000 310.0 30.358 30.358 30.640 0.000 -0.000 -0.000 3/30000 320.0 29.213 29.213 29.477 0.000 -0.000 -0.000 3/30000 330.0 28.156 28.156 28.403 0.000 -0.000 -0.000 3/30000 340.0 27.175 27.175 27.408 0.000 -0.000 -0.000 3/30000 350.0 26.264 26.264 26.483 0.000 -0.000 -0.000 3/30000 360.0 25.415 25.415 25.622 0.000 -0.000 -0.000 3/30000 370.0 24.621 24.621 24.817 0.000 -0.000 -0.000 3/30000 380.0 23.877 23.877 24.064 0.000 -0.000 -0.000 3/30000 390.0 23.179 23.179 23.357 0.000 -0.000 -0.000 3/30000 400.0 22.523 22.523 22.693 0.000 -0.000 -0.000 3/30000 410.0 21.904 21.904 22.066 0.000 -0.000 -0.000 3/30000 420.0 21.320 21.320 21.475 0.000 -0.000 -0.000 3/30000 430.0 20.768 20.768 20.917 0.000 -0.000 -0.000 3/30000 440.0 20.244 20.244 20.387 0.000 -0.000 -0.000 3/30000 450.0 19.747 19.747 19.885 0.000 -0.000 -0.000 3/30000 460.0 19.275 19.275 19.408 0.000 -0.000 -0.000 3/30000 470.0 18.826 18.826 18.955 0.000 -0.000 -0.000 3/30000 480.0 18.399 18.399 18.523 0.000 -0.000 -0.000 3/30000 490.0 17.991 17.991 18.111 0.000 -0.000 -0.000 3/30000 500.0 17.601 17.601 17.717 0.000 -0.000 -0.000 3/30000 510.0 17.228 17.228 17.341 0.000 -0.000 -0.000 3/30000 520.0 16.872 16.872 16.981 0.000 -0.000 -0.000 3/30000 530.0 16.530 16.530 16.636 0.000 -0.000 -0.000 3/30000 540.0 16.202 16.202 16.306 0.000 -0.000 -0.000 3/30000 550.0 15.888 15.888 15.989 0.000 -0.000 -0.000 3/30000 560.0 15.586 15.586 15.684 0.000 -0.000 -0.000 3/30000 570.0 15.295 15.295 15.391 0.000 -0.000 -0.000 3/30000 580.0 15.016 15.016 15.109 0.000 -0.000 -0.000 3/30000 590.0 14.747 14.747 14.838 0.000 -0.000 -0.000 3/30000 600.0 14.487 14.487 14.576 0.000 -0.000 -0.000 3/30000 610.0 14.237 14.237 14.324 0.000 -0.000 -0.000 3/30000 620.0 13.995 13.995 14.081 0.000 -0.000 -0.000 3/30000 630.0 13.762 13.762 13.846 0.000 -0.000 -0.000 3/30000 640.0 13.537 13.537 13.618 0.000 -0.000 -0.000 3/30000 650.0 13.319 13.319 13.399 0.000 -0.000 -0.000 3/30000 660.0 13.108 13.108 13.187 0.000 -0.000 -0.000 3/30000 670.0 12.904 12.904 12.981 0.000 -0.000 -0.000 3/30000 680.0 12.706 12.706 12.782 0.000 -0.000 -0.000 3/30000 690.0 12.515 12.515 12.589 0.000 -0.000 -0.000 3/30000 700.0 12.329 12.329 12.402 0.000 -0.000 -0.000 3/30000 710.0 12.149 12.149 12.220 0.000 -0.000 -0.000 3/30000 720.0 11.974 11.974 12.044 0.000 -0.000 -0.000 3/30000 730.0 11.804 11.804 11.873 0.000 -0.000 -0.000 3/30000 740.0 11.639 11.639 11.707 0.000 -0.000 -0.000 3/30000 750.0 11.479 11.479 11.546 0.000 -0.000 -0.000 3/30000 760.0 11.323 11.323 11.389 0.000 -0.000 -0.000 3/30000 770.0 11.171 11.171 11.236 0.000 -0.000 -0.000 3/30000 780.0 11.024 11.024 11.087 0.000 -0.000 -0.000 3/30000 790.0 10.880 10.880 10.943 0.000 -0.000 -0.000 3/30000 800.0 10.740 10.740 10.802 0.000 -0.000 -0.000 3/30000 810.0 10.604 10.604 10.665 0.000 -0.000 -0.000 3/30000 820.0 10.471 10.471 10.531 0.000 -0.000 -0.000 3/30000 830.0 10.342 10.342 10.401 0.000 -0.000 -0.000 3/30000 840.0 10.216 10.216 10.274 0.000 -0.000 -0.000 3/30000 850.0 10.092 10.092 10.150 0.000 -0.000 -0.000 3/30000 860.0 9.972 9.972 10.029 0.000 -0.000 -0.000 3/30000 870.0 9.855 9.855 9.911 0.000 -0.000 -0.000 3/30000 880.0 9.741 9.741 9.796 0.000 -0.000 -0.000 3/30000 890.0 9.629 9.629 9.683 0.000 -0.000 -0.000 3/30000 900.0 9.519 9.519 9.574 0.000 -0.000 -0.000 3/30000 910.0 9.413 9.413 9.466 0.000 -0.000 -0.000 3/30000 920.0 9.308 9.308 9.361 0.000 -0.000 -0.000 3/30000 930.0 9.206 9.206 9.258 0.000 -0.000 -0.000 3/30000 940.0 9.107 9.107 9.158 0.000 -0.000 -0.000 3/30000 950.0 9.009 9.009 9.060 0.000 -0.000 -0.000 3/30000 960.0 8.913 8.913 8.964 0.000 -0.000 -0.000 3/30000 970.0 8.820 8.820 8.870 0.000 -0.000 -0.000 3/30000 980.0 8.728 8.728 8.778 0.000 -0.000 -0.000 3/30000 990.0 8.639 8.639 8.687 0.000 -0.000 -0.000 3/30000 1000.0 8.551 8.551 8.599 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 2026-01-09 04:05:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|