----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:41:48]------------------------- 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 3.394425916207735 1.959772716466774 6.058839709999993 b -3.394425916207728 1.959772716466774 6.058839709999993 c 0.000000000000003 -3.919545432933554 6.058839709999993 Atomic positions (fractional): *1 Ho 0.64955604438494 0.64955604438494 0.64955604438494 164.930 2 Ho 0.85044395561506 0.85044395561506 0.85044395561507 164.930 3 Ho 0.14955604438494 0.14955604438494 0.14955604438494 164.930 4 Ho 0.35044395561506 0.35044395561506 0.35044395561506 164.930 *5 S 0.94914551486132 0.55085448513868 0.25000000000000 32.065 6 S 0.25000000000000 0.94914551486132 0.55085448513868 32.065 7 S 0.55085448513868 0.25000000000000 0.94914551486132 32.065 8 S 0.44914551486132 0.75000000000000 0.05085448513868 32.065 9 S 0.75000000000000 0.05085448513868 0.44914551486132 32.065 10 S 0.05085448513868 0.44914551486132 0.75000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.788851832415464 0.000000000000000 0.000000000000000 b -3.394425916207732 5.879318149400328 0.000000000000000 c 0.000000000000000 0.000000000000000 18.176519129999999 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.31622271105160 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.18377728894840 164.930 > 2 3 Ho 0.00000000000000 0.00000000000000 0.14955604438494 164.930 > 3 4 Ho 0.33333333333333 0.66666666666667 0.01711062228173 164.930 > 4 5 Ho 0.00000000000000 0.00000000000000 0.64955604438494 164.930 > 1 6 Ho 0.33333333333333 0.66666666666667 0.51711062228173 164.930 > 2 7 Ho 0.66666666666667 0.33333333333333 0.48288937771827 164.930 > 3 8 Ho 0.00000000000000 0.00000000000000 0.35044395561506 164.930 > 4 9 Ho 0.66666666666667 0.33333333333333 0.98288937771827 164.930 > 1 10 Ho 0.00000000000000 0.00000000000000 0.85044395561506 164.930 > 2 11 Ho 0.33333333333333 0.66666666666667 0.81622271105160 164.930 > 3 12 Ho 0.66666666666667 0.33333333333333 0.68377728894840 164.930 > 4 *13 S 0.69914551486132 0.00000000000000 0.25000000000000 32.065 > 5 14 S 0.00000000000000 0.69914551486132 0.25000000000000 32.065 > 6 15 S 0.30085448513868 0.30085448513868 0.25000000000000 32.065 > 7 16 S 0.36581218152798 0.03247884819465 0.08333333333333 32.065 > 8 17 S 0.66666666666667 0.63418781847202 0.08333333333333 32.065 > 9 18 S 0.96752115180535 0.33333333333333 0.08333333333333 32.065 > 10 19 S 0.36581218152798 0.33333333333333 0.58333333333333 32.065 > 5 20 S 0.66666666666667 0.03247884819465 0.58333333333333 32.065 > 6 21 S 0.96752115180535 0.63418781847202 0.58333333333333 32.065 > 7 22 S 0.03247884819465 0.36581218152798 0.41666666666667 32.065 > 8 23 S 0.33333333333333 0.96752115180535 0.41666666666667 32.065 > 9 24 S 0.63418781847202 0.66666666666667 0.41666666666667 32.065 > 10 25 S 0.03247884819465 0.66666666666667 0.91666666666667 32.065 > 5 26 S 0.33333333333333 0.36581218152798 0.91666666666667 32.065 > 6 27 S 0.63418781847202 0.96752115180535 0.91666666666667 32.065 > 7 28 S 0.69914551486132 0.69914551486132 0.75000000000000 32.065 > 8 29 S 0.00000000000000 0.30085448513868 0.75000000000000 32.065 > 9 30 S 0.30085448513868 0.00000000000000 0.75000000000000 32.065 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.577703664830928 0.000000000000000 0.000000000000000 b -6.788851832415464 11.758636298800656 0.000000000000000 c 0.000000000000000 0.000000000000000 18.176519129999999 Atomic positions (fractional): *1 Ho 0.16666666666667 0.33333333333333 0.31622271105160 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.31622271105160 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.31622271105160 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.31622271105160 164.930 > 1 5 Ho 0.33333333333333 0.16666666666667 0.18377728894840 164.930 > 2 6 Ho 0.83333333333333 0.16666666666667 0.18377728894840 164.930 > 2 7 Ho 0.33333333333333 0.66666666666667 0.18377728894840 164.930 > 2 8 Ho 0.83333333333333 0.66666666666667 0.18377728894840 164.930 > 2 9 Ho 0.00000000000000 0.00000000000000 0.14955604438494 164.930 > 3 10 Ho 0.50000000000000 0.00000000000000 0.14955604438494 164.930 > 3 11 Ho 0.00000000000000 0.50000000000000 0.14955604438494 164.930 > 3 12 Ho 0.50000000000000 0.50000000000000 0.14955604438494 164.930 > 3 13 Ho 0.16666666666667 0.33333333333333 0.01711062228173 164.930 > 4 14 Ho 0.66666666666667 0.33333333333333 0.01711062228173 164.930 > 4 15 Ho 0.16666666666667 0.83333333333333 0.01711062228173 164.930 > 4 16 Ho 0.66666666666667 0.83333333333333 0.01711062228173 164.930 > 4 17 Ho 0.00000000000000 0.00000000000000 0.64955604438494 164.930 > 1 18 Ho 0.50000000000000 0.00000000000000 0.64955604438494 164.930 > 1 19 Ho 0.00000000000000 0.50000000000000 0.64955604438494 164.930 > 1 20 Ho 0.50000000000000 0.50000000000000 0.64955604438494 164.930 > 1 21 Ho 0.16666666666667 0.33333333333333 0.51711062228173 164.930 > 2 22 Ho 0.66666666666667 0.33333333333333 0.51711062228173 164.930 > 2 23 Ho 0.16666666666667 0.83333333333333 0.51711062228173 164.930 > 2 24 Ho 0.66666666666667 0.83333333333333 0.51711062228173 164.930 > 2 25 Ho 0.33333333333333 0.16666666666667 0.48288937771827 164.930 > 3 26 Ho 0.83333333333333 0.16666666666667 0.48288937771827 164.930 > 3 27 Ho 0.33333333333333 0.66666666666667 0.48288937771827 164.930 > 3 28 Ho 0.83333333333333 0.66666666666667 0.48288937771827 164.930 > 3 29 Ho 0.00000000000000 0.00000000000000 0.35044395561506 164.930 > 4 30 Ho 0.50000000000000 0.00000000000000 0.35044395561506 164.930 > 4 31 Ho 0.00000000000000 0.50000000000000 0.35044395561506 164.930 > 4 32 Ho 0.50000000000000 0.50000000000000 0.35044395561506 164.930 > 4 33 Ho 0.33333333333333 0.16666666666667 0.98288937771827 164.930 > 1 34 Ho 0.83333333333333 0.16666666666667 0.98288937771827 164.930 > 1 35 Ho 0.33333333333333 0.66666666666667 0.98288937771827 164.930 > 1 36 Ho 0.83333333333333 0.66666666666667 0.98288937771827 164.930 > 1 37 Ho 0.00000000000000 0.00000000000000 0.85044395561506 164.930 > 2 38 Ho 0.50000000000000 0.00000000000000 0.85044395561506 164.930 > 2 39 Ho 0.00000000000000 0.50000000000000 0.85044395561506 164.930 > 2 40 Ho 0.50000000000000 0.50000000000000 0.85044395561506 164.930 > 2 41 Ho 0.16666666666667 0.33333333333333 0.81622271105160 164.930 > 3 42 Ho 0.66666666666667 0.33333333333333 0.81622271105160 164.930 > 3 43 Ho 0.16666666666667 0.83333333333333 0.81622271105160 164.930 > 3 44 Ho 0.66666666666667 0.83333333333333 0.81622271105160 164.930 > 3 45 Ho 0.33333333333333 0.16666666666667 0.68377728894840 164.930 > 4 46 Ho 0.83333333333333 0.16666666666667 0.68377728894840 164.930 > 4 47 Ho 0.33333333333333 0.66666666666667 0.68377728894840 164.930 > 4 48 Ho 0.83333333333333 0.66666666666667 0.68377728894840 164.930 > 4 *49 S 0.34957275743066 0.00000000000000 0.25000000000000 32.065 > 5 50 S 0.84957275743066 0.00000000000000 0.25000000000000 32.065 > 5 51 S 0.34957275743066 0.50000000000000 0.25000000000000 32.065 > 5 52 S 0.84957275743066 0.50000000000000 0.25000000000000 32.065 > 5 53 S 0.00000000000000 0.34957275743066 0.25000000000000 32.065 > 6 54 S 0.50000000000000 0.34957275743066 0.25000000000000 32.065 > 6 55 S 0.00000000000000 0.84957275743066 0.25000000000000 32.065 > 6 56 S 0.50000000000000 0.84957275743066 0.25000000000000 32.065 > 6 57 S 0.15042724256934 0.15042724256934 0.25000000000000 32.065 > 7 58 S 0.65042724256934 0.15042724256934 0.25000000000000 32.065 > 7 59 S 0.15042724256934 0.65042724256934 0.25000000000000 32.065 > 7 60 S 0.65042724256934 0.65042724256934 0.25000000000000 32.065 > 7 61 S 0.18290609076399 0.01623942409733 0.08333333333333 32.065 > 8 62 S 0.68290609076399 0.01623942409733 0.08333333333333 32.065 > 8 63 S 0.18290609076399 0.51623942409733 0.08333333333333 32.065 > 8 64 S 0.68290609076399 0.51623942409733 0.08333333333333 32.065 > 8 65 S 0.33333333333333 0.31709390923601 0.08333333333333 32.065 > 9 66 S 0.83333333333333 0.31709390923601 0.08333333333333 32.065 > 9 67 S 0.33333333333333 0.81709390923601 0.08333333333333 32.065 > 9 68 S 0.83333333333333 0.81709390923601 0.08333333333333 32.065 > 9 69 S 0.48376057590268 0.16666666666667 0.08333333333333 32.065 > 10 70 S 0.98376057590268 0.16666666666667 0.08333333333333 32.065 > 10 71 S 0.48376057590268 0.66666666666667 0.08333333333333 32.065 > 10 72 S 0.98376057590268 0.66666666666667 0.08333333333333 32.065 > 10 73 S 0.18290609076399 0.16666666666667 0.58333333333333 32.065 > 5 74 S 0.68290609076399 0.16666666666667 0.58333333333333 32.065 > 5 75 S 0.18290609076399 0.66666666666667 0.58333333333333 32.065 > 5 76 S 0.68290609076399 0.66666666666667 0.58333333333333 32.065 > 5 77 S 0.33333333333333 0.01623942409733 0.58333333333333 32.065 > 6 78 S 0.83333333333333 0.01623942409733 0.58333333333333 32.065 > 6 79 S 0.33333333333333 0.51623942409733 0.58333333333333 32.065 > 6 80 S 0.83333333333333 0.51623942409733 0.58333333333333 32.065 > 6 81 S 0.48376057590268 0.31709390923601 0.58333333333333 32.065 > 7 82 S 0.98376057590268 0.31709390923601 0.58333333333333 32.065 > 7 83 S 0.48376057590268 0.81709390923601 0.58333333333333 32.065 > 7 84 S 0.98376057590268 0.81709390923601 0.58333333333333 32.065 > 7 85 S 0.01623942409733 0.18290609076399 0.41666666666667 32.065 > 8 86 S 0.51623942409733 0.18290609076399 0.41666666666667 32.065 > 8 87 S 0.01623942409733 0.68290609076399 0.41666666666667 32.065 > 8 88 S 0.51623942409733 0.68290609076399 0.41666666666667 32.065 > 8 89 S 0.16666666666667 0.48376057590268 0.41666666666667 32.065 > 9 90 S 0.66666666666667 0.48376057590268 0.41666666666667 32.065 > 9 91 S 0.16666666666667 0.98376057590268 0.41666666666667 32.065 > 9 92 S 0.66666666666667 0.98376057590268 0.41666666666667 32.065 > 9 93 S 0.31709390923601 0.33333333333333 0.41666666666667 32.065 > 10 94 S 0.81709390923601 0.33333333333333 0.41666666666667 32.065 > 10 95 S 0.31709390923601 0.83333333333333 0.41666666666667 32.065 > 10 96 S 0.81709390923601 0.83333333333333 0.41666666666667 32.065 > 10 97 S 0.01623942409733 0.33333333333333 0.91666666666667 32.065 > 5 98 S 0.51623942409733 0.33333333333333 0.91666666666667 32.065 > 5 99 S 0.01623942409733 0.83333333333333 0.91666666666667 32.065 > 5 100 S 0.51623942409733 0.83333333333333 0.91666666666667 32.065 > 5 101 S 0.16666666666667 0.18290609076399 0.91666666666667 32.065 > 6 102 S 0.66666666666667 0.18290609076399 0.91666666666667 32.065 > 6 103 S 0.16666666666667 0.68290609076399 0.91666666666667 32.065 > 6 104 S 0.66666666666667 0.68290609076399 0.91666666666667 32.065 > 6 105 S 0.31709390923601 0.48376057590268 0.91666666666667 32.065 > 7 106 S 0.81709390923601 0.48376057590268 0.91666666666667 32.065 > 7 107 S 0.31709390923601 0.98376057590268 0.91666666666667 32.065 > 7 108 S 0.81709390923601 0.98376057590268 0.91666666666667 32.065 > 7 109 S 0.34957275743066 0.34957275743066 0.75000000000000 32.065 > 8 110 S 0.84957275743066 0.34957275743066 0.75000000000000 32.065 > 8 111 S 0.34957275743066 0.84957275743066 0.75000000000000 32.065 > 8 112 S 0.84957275743066 0.84957275743066 0.75000000000000 32.065 > 8 113 S 0.00000000000000 0.15042724256934 0.75000000000000 32.065 > 9 114 S 0.50000000000000 0.15042724256934 0.75000000000000 32.065 > 9 115 S 0.00000000000000 0.65042724256934 0.75000000000000 32.065 > 9 116 S 0.50000000000000 0.65042724256934 0.75000000000000 32.065 > 9 117 S 0.15042724256934 0.00000000000000 0.75000000000000 32.065 > 10 118 S 0.65042724256934 0.00000000000000 0.75000000000000 32.065 > 10 119 S 0.15042724256934 0.50000000000000 0.75000000000000 32.065 > 10 120 S 0.65042724256934 0.50000000000000 0.75000000000000 32.065 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5326255 0.0000000 0.0000000 -0.0000000 6.5326255 0.0000000 0.0000000 0.0000000 6.4091281 -------------------------- Born effective charges -------------------------- 1 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 2 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 3 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 4 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 5 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 6 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 7 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 8 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 9 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 10 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 ---------------------------------------------------------------------------- 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: 0.443 Solver_block: 160 / 160 - Time: 0.303 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.762 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (yy) -0.00000000 (yy) 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 04:41:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:41:57]------------------------- 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 3.394425916207735 1.959772716466774 6.058839709999993 b -3.394425916207728 1.959772716466774 6.058839709999993 c 0.000000000000003 -3.919545432933554 6.058839709999993 Atomic positions (fractional): 1 Ho 0.64955604438494 0.64955604438494 0.64955604438494 164.930 2 Ho 0.85044395561506 0.85044395561506 0.85044395561507 164.930 3 Ho 0.14955604438494 0.14955604438494 0.14955604438494 164.930 4 Ho 0.35044395561506 0.35044395561506 0.35044395561506 164.930 5 S 0.94914551486132 0.55085448513868 0.25000000000000 32.065 6 S 0.25000000000000 0.94914551486132 0.55085448513868 32.065 7 S 0.55085448513868 0.25000000000000 0.94914551486132 32.065 8 S 0.44914551486132 0.75000000000000 0.05085448513868 32.065 9 S 0.75000000000000 0.05085448513868 0.44914551486132 32.065 10 S 0.05085448513868 0.44914551486132 0.75000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.577703664830928 0.000000000000000 0.000000000000000 b -6.788851832415464 11.758636298800656 0.000000000000000 c 0.000000000000000 0.000000000000000 18.176519129999999 Atomic positions (fractional): 1 Ho 0.16666666666667 0.33333333333333 0.31622271105160 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.31622271105160 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.31622271105160 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.31622271105160 164.930 > 1 5 Ho 0.33333333333333 0.16666666666667 0.18377728894840 164.930 > 5 6 Ho 0.83333333333333 0.16666666666667 0.18377728894840 164.930 > 5 7 Ho 0.33333333333333 0.66666666666667 0.18377728894840 164.930 > 5 8 Ho 0.83333333333333 0.66666666666667 0.18377728894840 164.930 > 5 9 Ho 0.00000000000000 0.00000000000000 0.14955604438494 164.930 > 9 10 Ho 0.50000000000000 0.00000000000000 0.14955604438494 164.930 > 9 11 Ho 0.00000000000000 0.50000000000000 0.14955604438494 164.930 > 9 12 Ho 0.50000000000000 0.50000000000000 0.14955604438494 164.930 > 9 13 Ho 0.16666666666667 0.33333333333333 0.01711062228173 164.930 > 13 14 Ho 0.66666666666667 0.33333333333333 0.01711062228173 164.930 > 13 15 Ho 0.16666666666667 0.83333333333333 0.01711062228173 164.930 > 13 16 Ho 0.66666666666667 0.83333333333333 0.01711062228173 164.930 > 13 17 Ho 0.00000000000000 0.00000000000000 0.64955604438494 164.930 > 1 18 Ho 0.50000000000000 0.00000000000000 0.64955604438494 164.930 > 1 19 Ho 0.00000000000000 0.50000000000000 0.64955604438494 164.930 > 1 20 Ho 0.50000000000000 0.50000000000000 0.64955604438494 164.930 > 1 21 Ho 0.16666666666667 0.33333333333333 0.51711062228173 164.930 > 5 22 Ho 0.66666666666667 0.33333333333333 0.51711062228173 164.930 > 5 23 Ho 0.16666666666667 0.83333333333333 0.51711062228173 164.930 > 5 24 Ho 0.66666666666667 0.83333333333333 0.51711062228173 164.930 > 5 25 Ho 0.33333333333333 0.16666666666667 0.48288937771827 164.930 > 9 26 Ho 0.83333333333333 0.16666666666667 0.48288937771827 164.930 > 9 27 Ho 0.33333333333333 0.66666666666667 0.48288937771827 164.930 > 9 28 Ho 0.83333333333333 0.66666666666667 0.48288937771827 164.930 > 9 29 Ho 0.00000000000000 0.00000000000000 0.35044395561506 164.930 > 13 30 Ho 0.50000000000000 0.00000000000000 0.35044395561506 164.930 > 13 31 Ho 0.00000000000000 0.50000000000000 0.35044395561506 164.930 > 13 32 Ho 0.50000000000000 0.50000000000000 0.35044395561506 164.930 > 13 33 Ho 0.33333333333333 0.16666666666667 0.98288937771827 164.930 > 1 34 Ho 0.83333333333333 0.16666666666667 0.98288937771827 164.930 > 1 35 Ho 0.33333333333333 0.66666666666667 0.98288937771827 164.930 > 1 36 Ho 0.83333333333333 0.66666666666667 0.98288937771827 164.930 > 1 37 Ho 0.00000000000000 0.00000000000000 0.85044395561506 164.930 > 5 38 Ho 0.50000000000000 0.00000000000000 0.85044395561506 164.930 > 5 39 Ho 0.00000000000000 0.50000000000000 0.85044395561506 164.930 > 5 40 Ho 0.50000000000000 0.50000000000000 0.85044395561506 164.930 > 5 41 Ho 0.16666666666667 0.33333333333333 0.81622271105160 164.930 > 9 42 Ho 0.66666666666667 0.33333333333333 0.81622271105160 164.930 > 9 43 Ho 0.16666666666667 0.83333333333333 0.81622271105160 164.930 > 9 44 Ho 0.66666666666667 0.83333333333333 0.81622271105160 164.930 > 9 45 Ho 0.33333333333333 0.16666666666667 0.68377728894840 164.930 > 13 46 Ho 0.83333333333333 0.16666666666667 0.68377728894840 164.930 > 13 47 Ho 0.33333333333333 0.66666666666667 0.68377728894840 164.930 > 13 48 Ho 0.83333333333333 0.66666666666667 0.68377728894840 164.930 > 13 49 S 0.34957275743066 0.00000000000000 0.25000000000000 32.065 > 49 50 S 0.84957275743066 0.00000000000000 0.25000000000000 32.065 > 49 51 S 0.34957275743066 0.50000000000000 0.25000000000000 32.065 > 49 52 S 0.84957275743066 0.50000000000000 0.25000000000000 32.065 > 49 53 S 0.00000000000000 0.34957275743066 0.25000000000000 32.065 > 53 54 S 0.50000000000000 0.34957275743066 0.25000000000000 32.065 > 53 55 S 0.00000000000000 0.84957275743066 0.25000000000000 32.065 > 53 56 S 0.50000000000000 0.84957275743066 0.25000000000000 32.065 > 53 57 S 0.15042724256934 0.15042724256934 0.25000000000000 32.065 > 57 58 S 0.65042724256934 0.15042724256934 0.25000000000000 32.065 > 57 59 S 0.15042724256934 0.65042724256934 0.25000000000000 32.065 > 57 60 S 0.65042724256934 0.65042724256934 0.25000000000000 32.065 > 57 61 S 0.18290609076399 0.01623942409733 0.08333333333333 32.065 > 61 62 S 0.68290609076399 0.01623942409733 0.08333333333333 32.065 > 61 63 S 0.18290609076399 0.51623942409733 0.08333333333333 32.065 > 61 64 S 0.68290609076399 0.51623942409733 0.08333333333333 32.065 > 61 65 S 0.33333333333333 0.31709390923601 0.08333333333333 32.065 > 65 66 S 0.83333333333333 0.31709390923601 0.08333333333333 32.065 > 65 67 S 0.33333333333333 0.81709390923601 0.08333333333333 32.065 > 65 68 S 0.83333333333333 0.81709390923601 0.08333333333333 32.065 > 65 69 S 0.48376057590268 0.16666666666667 0.08333333333333 32.065 > 69 70 S 0.98376057590268 0.16666666666667 0.08333333333333 32.065 > 69 71 S 0.48376057590268 0.66666666666667 0.08333333333333 32.065 > 69 72 S 0.98376057590268 0.66666666666667 0.08333333333333 32.065 > 69 73 S 0.18290609076399 0.16666666666667 0.58333333333333 32.065 > 49 74 S 0.68290609076399 0.16666666666667 0.58333333333333 32.065 > 49 75 S 0.18290609076399 0.66666666666667 0.58333333333333 32.065 > 49 76 S 0.68290609076399 0.66666666666667 0.58333333333333 32.065 > 49 77 S 0.33333333333333 0.01623942409733 0.58333333333333 32.065 > 53 78 S 0.83333333333333 0.01623942409733 0.58333333333333 32.065 > 53 79 S 0.33333333333333 0.51623942409733 0.58333333333333 32.065 > 53 80 S 0.83333333333333 0.51623942409733 0.58333333333333 32.065 > 53 81 S 0.48376057590268 0.31709390923601 0.58333333333333 32.065 > 57 82 S 0.98376057590268 0.31709390923601 0.58333333333333 32.065 > 57 83 S 0.48376057590268 0.81709390923601 0.58333333333333 32.065 > 57 84 S 0.98376057590268 0.81709390923601 0.58333333333333 32.065 > 57 85 S 0.01623942409733 0.18290609076399 0.41666666666667 32.065 > 61 86 S 0.51623942409733 0.18290609076399 0.41666666666667 32.065 > 61 87 S 0.01623942409733 0.68290609076399 0.41666666666667 32.065 > 61 88 S 0.51623942409733 0.68290609076399 0.41666666666667 32.065 > 61 89 S 0.16666666666667 0.48376057590268 0.41666666666667 32.065 > 65 90 S 0.66666666666667 0.48376057590268 0.41666666666667 32.065 > 65 91 S 0.16666666666667 0.98376057590268 0.41666666666667 32.065 > 65 92 S 0.66666666666667 0.98376057590268 0.41666666666667 32.065 > 65 93 S 0.31709390923601 0.33333333333333 0.41666666666667 32.065 > 69 94 S 0.81709390923601 0.33333333333333 0.41666666666667 32.065 > 69 95 S 0.31709390923601 0.83333333333333 0.41666666666667 32.065 > 69 96 S 0.81709390923601 0.83333333333333 0.41666666666667 32.065 > 69 97 S 0.01623942409733 0.33333333333333 0.91666666666667 32.065 > 49 98 S 0.51623942409733 0.33333333333333 0.91666666666667 32.065 > 49 99 S 0.01623942409733 0.83333333333333 0.91666666666667 32.065 > 49 100 S 0.51623942409733 0.83333333333333 0.91666666666667 32.065 > 49 101 S 0.16666666666667 0.18290609076399 0.91666666666667 32.065 > 53 102 S 0.66666666666667 0.18290609076399 0.91666666666667 32.065 > 53 103 S 0.16666666666667 0.68290609076399 0.91666666666667 32.065 > 53 104 S 0.66666666666667 0.68290609076399 0.91666666666667 32.065 > 53 105 S 0.31709390923601 0.48376057590268 0.91666666666667 32.065 > 57 106 S 0.81709390923601 0.48376057590268 0.91666666666667 32.065 > 57 107 S 0.31709390923601 0.98376057590268 0.91666666666667 32.065 > 57 108 S 0.81709390923601 0.98376057590268 0.91666666666667 32.065 > 57 109 S 0.34957275743066 0.34957275743066 0.75000000000000 32.065 > 61 110 S 0.84957275743066 0.34957275743066 0.75000000000000 32.065 > 61 111 S 0.34957275743066 0.84957275743066 0.75000000000000 32.065 > 61 112 S 0.84957275743066 0.84957275743066 0.75000000000000 32.065 > 61 113 S 0.00000000000000 0.15042724256934 0.75000000000000 32.065 > 65 114 S 0.50000000000000 0.15042724256934 0.75000000000000 32.065 > 65 115 S 0.00000000000000 0.65042724256934 0.75000000000000 32.065 > 65 116 S 0.50000000000000 0.65042724256934 0.75000000000000 32.065 > 65 117 S 0.15042724256934 0.00000000000000 0.75000000000000 32.065 > 69 118 S 0.65042724256934 0.00000000000000 0.75000000000000 32.065 > 69 119 S 0.15042724256934 0.50000000000000 0.75000000000000 32.065 > 69 120 S 0.65042724256934 0.50000000000000 0.75000000000000 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5326255 0.0000000 0.0000000 -0.0000000 6.5326255 0.0000000 0.0000000 0.0000000 6.4091281 -------------------------- Born effective charges -------------------------- 1 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 2 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 3 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 4 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 5 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 6 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 7 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 8 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 9 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 10 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) 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 04:42:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:42:05]------------------------- 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 3.394425916207735 1.959772716466774 6.058839709999993 b -3.394425916207728 1.959772716466774 6.058839709999993 c 0.000000000000003 -3.919545432933554 6.058839709999993 Atomic positions (fractional): 1 Ho 0.64955604438494 0.64955604438494 0.64955604438494 164.930 2 Ho 0.85044395561506 0.85044395561506 0.85044395561507 164.930 3 Ho 0.14955604438494 0.14955604438494 0.14955604438494 164.930 4 Ho 0.35044395561506 0.35044395561506 0.35044395561506 164.930 5 S 0.94914551486132 0.55085448513868 0.25000000000000 32.065 6 S 0.25000000000000 0.94914551486132 0.55085448513868 32.065 7 S 0.55085448513868 0.25000000000000 0.94914551486132 32.065 8 S 0.44914551486132 0.75000000000000 0.05085448513868 32.065 9 S 0.75000000000000 0.05085448513868 0.44914551486132 32.065 10 S 0.05085448513868 0.44914551486132 0.75000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.577703664830928 0.000000000000000 0.000000000000000 b -6.788851832415464 11.758636298800656 0.000000000000000 c 0.000000000000000 0.000000000000000 18.176519129999999 Atomic positions (fractional): 1 Ho 0.16666666666667 0.33333333333333 0.31622271105160 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.31622271105160 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.31622271105160 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.31622271105160 164.930 > 1 5 Ho 0.33333333333333 0.16666666666667 0.18377728894840 164.930 > 5 6 Ho 0.83333333333333 0.16666666666667 0.18377728894840 164.930 > 5 7 Ho 0.33333333333333 0.66666666666667 0.18377728894840 164.930 > 5 8 Ho 0.83333333333333 0.66666666666667 0.18377728894840 164.930 > 5 9 Ho 0.00000000000000 0.00000000000000 0.14955604438494 164.930 > 9 10 Ho 0.50000000000000 0.00000000000000 0.14955604438494 164.930 > 9 11 Ho 0.00000000000000 0.50000000000000 0.14955604438494 164.930 > 9 12 Ho 0.50000000000000 0.50000000000000 0.14955604438494 164.930 > 9 13 Ho 0.16666666666667 0.33333333333333 0.01711062228173 164.930 > 13 14 Ho 0.66666666666667 0.33333333333333 0.01711062228173 164.930 > 13 15 Ho 0.16666666666667 0.83333333333333 0.01711062228173 164.930 > 13 16 Ho 0.66666666666667 0.83333333333333 0.01711062228173 164.930 > 13 17 Ho 0.00000000000000 0.00000000000000 0.64955604438494 164.930 > 1 18 Ho 0.50000000000000 0.00000000000000 0.64955604438494 164.930 > 1 19 Ho 0.00000000000000 0.50000000000000 0.64955604438494 164.930 > 1 20 Ho 0.50000000000000 0.50000000000000 0.64955604438494 164.930 > 1 21 Ho 0.16666666666667 0.33333333333333 0.51711062228173 164.930 > 5 22 Ho 0.66666666666667 0.33333333333333 0.51711062228173 164.930 > 5 23 Ho 0.16666666666667 0.83333333333333 0.51711062228173 164.930 > 5 24 Ho 0.66666666666667 0.83333333333333 0.51711062228173 164.930 > 5 25 Ho 0.33333333333333 0.16666666666667 0.48288937771827 164.930 > 9 26 Ho 0.83333333333333 0.16666666666667 0.48288937771827 164.930 > 9 27 Ho 0.33333333333333 0.66666666666667 0.48288937771827 164.930 > 9 28 Ho 0.83333333333333 0.66666666666667 0.48288937771827 164.930 > 9 29 Ho 0.00000000000000 0.00000000000000 0.35044395561506 164.930 > 13 30 Ho 0.50000000000000 0.00000000000000 0.35044395561506 164.930 > 13 31 Ho 0.00000000000000 0.50000000000000 0.35044395561506 164.930 > 13 32 Ho 0.50000000000000 0.50000000000000 0.35044395561506 164.930 > 13 33 Ho 0.33333333333333 0.16666666666667 0.98288937771827 164.930 > 1 34 Ho 0.83333333333333 0.16666666666667 0.98288937771827 164.930 > 1 35 Ho 0.33333333333333 0.66666666666667 0.98288937771827 164.930 > 1 36 Ho 0.83333333333333 0.66666666666667 0.98288937771827 164.930 > 1 37 Ho 0.00000000000000 0.00000000000000 0.85044395561506 164.930 > 5 38 Ho 0.50000000000000 0.00000000000000 0.85044395561506 164.930 > 5 39 Ho 0.00000000000000 0.50000000000000 0.85044395561506 164.930 > 5 40 Ho 0.50000000000000 0.50000000000000 0.85044395561506 164.930 > 5 41 Ho 0.16666666666667 0.33333333333333 0.81622271105160 164.930 > 9 42 Ho 0.66666666666667 0.33333333333333 0.81622271105160 164.930 > 9 43 Ho 0.16666666666667 0.83333333333333 0.81622271105160 164.930 > 9 44 Ho 0.66666666666667 0.83333333333333 0.81622271105160 164.930 > 9 45 Ho 0.33333333333333 0.16666666666667 0.68377728894840 164.930 > 13 46 Ho 0.83333333333333 0.16666666666667 0.68377728894840 164.930 > 13 47 Ho 0.33333333333333 0.66666666666667 0.68377728894840 164.930 > 13 48 Ho 0.83333333333333 0.66666666666667 0.68377728894840 164.930 > 13 49 S 0.34957275743066 0.00000000000000 0.25000000000000 32.065 > 49 50 S 0.84957275743066 0.00000000000000 0.25000000000000 32.065 > 49 51 S 0.34957275743066 0.50000000000000 0.25000000000000 32.065 > 49 52 S 0.84957275743066 0.50000000000000 0.25000000000000 32.065 > 49 53 S 0.00000000000000 0.34957275743066 0.25000000000000 32.065 > 53 54 S 0.50000000000000 0.34957275743066 0.25000000000000 32.065 > 53 55 S 0.00000000000000 0.84957275743066 0.25000000000000 32.065 > 53 56 S 0.50000000000000 0.84957275743066 0.25000000000000 32.065 > 53 57 S 0.15042724256934 0.15042724256934 0.25000000000000 32.065 > 57 58 S 0.65042724256934 0.15042724256934 0.25000000000000 32.065 > 57 59 S 0.15042724256934 0.65042724256934 0.25000000000000 32.065 > 57 60 S 0.65042724256934 0.65042724256934 0.25000000000000 32.065 > 57 61 S 0.18290609076399 0.01623942409733 0.08333333333333 32.065 > 61 62 S 0.68290609076399 0.01623942409733 0.08333333333333 32.065 > 61 63 S 0.18290609076399 0.51623942409733 0.08333333333333 32.065 > 61 64 S 0.68290609076399 0.51623942409733 0.08333333333333 32.065 > 61 65 S 0.33333333333333 0.31709390923601 0.08333333333333 32.065 > 65 66 S 0.83333333333333 0.31709390923601 0.08333333333333 32.065 > 65 67 S 0.33333333333333 0.81709390923601 0.08333333333333 32.065 > 65 68 S 0.83333333333333 0.81709390923601 0.08333333333333 32.065 > 65 69 S 0.48376057590268 0.16666666666667 0.08333333333333 32.065 > 69 70 S 0.98376057590268 0.16666666666667 0.08333333333333 32.065 > 69 71 S 0.48376057590268 0.66666666666667 0.08333333333333 32.065 > 69 72 S 0.98376057590268 0.66666666666667 0.08333333333333 32.065 > 69 73 S 0.18290609076399 0.16666666666667 0.58333333333333 32.065 > 49 74 S 0.68290609076399 0.16666666666667 0.58333333333333 32.065 > 49 75 S 0.18290609076399 0.66666666666667 0.58333333333333 32.065 > 49 76 S 0.68290609076399 0.66666666666667 0.58333333333333 32.065 > 49 77 S 0.33333333333333 0.01623942409733 0.58333333333333 32.065 > 53 78 S 0.83333333333333 0.01623942409733 0.58333333333333 32.065 > 53 79 S 0.33333333333333 0.51623942409733 0.58333333333333 32.065 > 53 80 S 0.83333333333333 0.51623942409733 0.58333333333333 32.065 > 53 81 S 0.48376057590268 0.31709390923601 0.58333333333333 32.065 > 57 82 S 0.98376057590268 0.31709390923601 0.58333333333333 32.065 > 57 83 S 0.48376057590268 0.81709390923601 0.58333333333333 32.065 > 57 84 S 0.98376057590268 0.81709390923601 0.58333333333333 32.065 > 57 85 S 0.01623942409733 0.18290609076399 0.41666666666667 32.065 > 61 86 S 0.51623942409733 0.18290609076399 0.41666666666667 32.065 > 61 87 S 0.01623942409733 0.68290609076399 0.41666666666667 32.065 > 61 88 S 0.51623942409733 0.68290609076399 0.41666666666667 32.065 > 61 89 S 0.16666666666667 0.48376057590268 0.41666666666667 32.065 > 65 90 S 0.66666666666667 0.48376057590268 0.41666666666667 32.065 > 65 91 S 0.16666666666667 0.98376057590268 0.41666666666667 32.065 > 65 92 S 0.66666666666667 0.98376057590268 0.41666666666667 32.065 > 65 93 S 0.31709390923601 0.33333333333333 0.41666666666667 32.065 > 69 94 S 0.81709390923601 0.33333333333333 0.41666666666667 32.065 > 69 95 S 0.31709390923601 0.83333333333333 0.41666666666667 32.065 > 69 96 S 0.81709390923601 0.83333333333333 0.41666666666667 32.065 > 69 97 S 0.01623942409733 0.33333333333333 0.91666666666667 32.065 > 49 98 S 0.51623942409733 0.33333333333333 0.91666666666667 32.065 > 49 99 S 0.01623942409733 0.83333333333333 0.91666666666667 32.065 > 49 100 S 0.51623942409733 0.83333333333333 0.91666666666667 32.065 > 49 101 S 0.16666666666667 0.18290609076399 0.91666666666667 32.065 > 53 102 S 0.66666666666667 0.18290609076399 0.91666666666667 32.065 > 53 103 S 0.16666666666667 0.68290609076399 0.91666666666667 32.065 > 53 104 S 0.66666666666667 0.68290609076399 0.91666666666667 32.065 > 53 105 S 0.31709390923601 0.48376057590268 0.91666666666667 32.065 > 57 106 S 0.81709390923601 0.48376057590268 0.91666666666667 32.065 > 57 107 S 0.31709390923601 0.98376057590268 0.91666666666667 32.065 > 57 108 S 0.81709390923601 0.98376057590268 0.91666666666667 32.065 > 57 109 S 0.34957275743066 0.34957275743066 0.75000000000000 32.065 > 61 110 S 0.84957275743066 0.34957275743066 0.75000000000000 32.065 > 61 111 S 0.34957275743066 0.84957275743066 0.75000000000000 32.065 > 61 112 S 0.84957275743066 0.84957275743066 0.75000000000000 32.065 > 61 113 S 0.00000000000000 0.15042724256934 0.75000000000000 32.065 > 65 114 S 0.50000000000000 0.15042724256934 0.75000000000000 32.065 > 65 115 S 0.00000000000000 0.65042724256934 0.75000000000000 32.065 > 65 116 S 0.50000000000000 0.65042724256934 0.75000000000000 32.065 > 65 117 S 0.15042724256934 0.00000000000000 0.75000000000000 32.065 > 69 118 S 0.65042724256934 0.00000000000000 0.75000000000000 32.065 > 69 119 S 0.15042724256934 0.50000000000000 0.75000000000000 32.065 > 69 120 S 0.65042724256934 0.50000000000000 0.75000000000000 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5326255 0.0000000 0.0000000 -0.0000000 6.5326255 0.0000000 0.0000000 0.0000000 6.4091281 -------------------------- Born effective charges -------------------------- 1 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 2 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 3 Ho 4.1520161 -0.2364311 -0.0000000 0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 4 Ho 4.1520161 0.2364311 -0.0000000 -0.2364311 4.1520161 -0.0000000 -0.0000000 0.0000000 3.8972679 5 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 6 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 7 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 8 S -2.6391731 -0.2231534 0.7359212 -0.2231534 -2.8968484 -0.4248843 0.9246712 -0.5338591 -2.5981786 9 S -2.6391731 0.2231534 -0.7359212 0.2231534 -2.8968484 -0.4248843 -0.9246712 -0.5338591 -2.5981786 10 S -3.0256861 0.0000000 0.0000000 -0.0000000 -2.5103354 0.8497686 -0.0000000 1.0677183 -2.5981786 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.67, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 6.825 ( 0.000 0.000 0.000) 0.000 7.242 ( 0.000 0.000 0.000) 0.000 7.242 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 15.801 9.123 7.286) 19.646 0.433 ( 16.956 9.789 7.815) 21.081 0.869 ( 35.714 20.620 11.696) 42.866 1.852 ( -3.987 -2.302 -0.523) 4.634 2.377 ( -6.620 -3.822 -7.162) 10.475 2.434 ( -7.439 -4.295 3.627) 9.324 2.577 ( -5.829 -3.366 -6.697) 9.495 2.840 ( 5.833 3.367 9.964) 12.027 2.918 ( 8.626 4.980 -3.070) 10.423 3.953 ( -0.195 -0.113 -3.986) 3.993 3.994 ( 0.406 0.234 4.745) 4.768 4.483 ( -6.841 -3.950 -0.645) 7.925 4.549 ( -3.074 -1.775 4.528) 5.753 4.608 ( 1.458 0.842 -0.043) 1.684 4.668 ( -1.094 -0.632 -0.006) 1.263 4.742 ( 0.199 0.115 -2.205) 2.217 5.053 ( 0.884 0.510 0.032) 1.021 5.299 ( 0.321 0.186 -0.682) 0.777 6.830 ( 0.545 0.315 0.448) 0.773 7.214 ( -1.166 -0.673 -1.188) 1.795 7.235 ( -0.781 -0.451 0.483) 1.023 7.263 ( 4.956 2.861 -14.159) 15.271 7.907 ( -2.365 -1.366 1.885) 3.319 8.083 ( -1.678 -0.969 4.671) 5.057 8.170 ( -3.439 -1.986 1.394) 4.209 8.653 ( -4.763 -2.750 -0.048) 5.500 8.766 ( 4.532 2.617 -0.205) 5.237 9.275 ( 5.065 2.924 -1.416) 6.018 9.849 ( -1.434 -0.828 2.416) 2.929 9.882 ( -2.633 -1.520 0.483) 3.078 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 14.314 8.264 7.264) 18.055 0.823 ( 14.818 8.555 5.510) 17.975 1.660 ( 27.920 16.120 9.414) 33.586 1.720 ( -7.319 -4.226 -0.434) 8.463 2.193 ( -5.690 -3.285 -7.399) 9.895 2.276 ( -6.275 -3.623 3.773) 8.170 2.401 ( -6.377 -3.681 -6.746) 9.986 3.054 ( 6.899 3.983 13.941) 16.057 3.093 ( 9.388 5.420 -3.391) 11.358 3.915 ( 0.492 0.284 -9.412) 9.429 3.995 ( -5.400 -3.118 8.307) 10.386 4.334 ( -4.623 -2.669 -3.378) 6.318 4.506 ( -2.341 -1.351 0.958) 2.868 4.585 ( -6.536 -3.774 -0.111) 7.548 4.628 ( -0.459 -0.265 2.046) 2.114 4.728 ( 0.172 0.099 -3.217) 3.223 5.083 ( 1.791 1.034 0.499) 2.127 5.304 ( 0.682 0.394 -1.478) 1.675 6.866 ( 2.599 1.500 0.965) 3.152 7.172 ( -1.954 -1.128 -1.783) 2.875 7.215 ( -1.535 -0.886 1.731) 2.478 7.307 ( 5.639 3.256 -7.947) 10.274 7.838 ( -5.320 -3.072 2.389) 6.592 8.078 ( -5.773 -3.333 2.282) 7.046 8.086 ( 0.236 0.136 2.249) 2.266 8.538 ( -5.353 -3.091 -0.512) 6.203 8.895 ( 6.900 3.984 0.371) 7.976 9.375 ( 4.743 2.739 -3.282) 6.385 9.808 ( -4.462 -2.576 1.765) 5.446 9.822 ( -1.906 -1.101 0.721) 2.316 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 11.046 6.377 5.679) 13.962 1.140 ( 11.780 6.801 2.770) 13.881 1.569 ( -5.677 -3.278 1.686) 6.769 1.841 ( -9.631 -5.560 -0.238) 11.123 2.046 ( -3.795 -2.191 -6.291) 7.667 2.202 ( -6.913 -3.991 -3.820) 8.849 2.591 ( 26.001 15.012 7.587) 30.967 3.290 ( 10.078 5.818 -1.150) 11.693 3.301 ( 6.916 3.993 16.304) 18.155 3.839 ( -12.469 -7.199 7.648) 16.303 3.860 ( 1.589 0.918 -15.978) 16.083 4.231 ( -4.823 -2.785 -6.248) 8.370 4.405 ( -8.342 -4.816 2.159) 9.871 4.450 ( -3.199 -1.847 -0.452) 3.721 4.623 ( -1.209 -0.698 4.575) 4.784 4.710 ( 0.286 0.165 -4.513) 4.525 5.138 ( 2.596 1.499 1.817) 3.505 5.305 ( 0.241 0.139 -2.315) 2.331 6.952 ( 4.052 2.339 1.631) 4.955 7.113 ( -1.692 -0.977 -3.617) 4.111 7.205 ( -0.173 -0.100 3.399) 3.405 7.411 ( 7.180 4.145 -6.315) 10.422 7.712 ( -6.901 -3.984 2.492) 8.350 7.953 ( -7.028 -4.058 2.895) 8.617 8.124 ( 1.823 1.052 2.604) 3.348 8.417 ( -4.987 -2.879 -1.969) 6.086 9.058 ( 7.193 4.153 1.503) 8.441 9.419 ( 1.301 0.751 -5.532) 5.733 9.728 ( -3.988 -2.302 4.124) 6.182 9.777 ( -1.977 -1.141 -1.088) 2.529 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 7.272 4.199 2.670) 8.812 1.357 ( 6.291 3.632 0.154) 7.266 1.511 ( -2.080 -1.201 3.761) 4.463 1.589 ( -9.648 -5.570 -2.859) 11.502 1.972 ( 0.584 0.337 -3.252) 3.321 2.043 ( -5.785 -3.340 -0.972) 6.750 3.178 ( 22.728 13.122 1.758) 26.302 3.521 ( 9.240 5.334 4.249) 11.484 3.529 ( 4.189 2.418 14.265) 15.063 3.574 ( -15.476 -8.935 5.868) 18.809 3.790 ( 3.235 1.868 -20.094) 20.438 3.962 ( -14.315 -8.265 -4.229) 17.063 4.334 ( -0.824 -0.476 2.668) 2.833 4.371 ( -2.926 -1.689 -1.123) 3.561 4.644 ( -0.108 -0.063 6.190) 6.191 4.682 ( 0.028 0.016 -5.945) 5.945 5.213 ( 2.627 1.517 2.991) 4.260 5.277 ( -1.353 -0.781 -3.062) 3.438 7.027 ( 1.167 0.674 3.035) 3.320 7.063 ( -0.677 -0.391 -4.047) 4.121 7.284 ( 5.370 3.100 4.122) 7.446 7.438 ( -3.741 -2.160 -5.898) 7.310 7.666 ( 4.219 2.436 0.787) 4.934 7.808 ( -7.731 -4.464 2.597) 9.297 8.196 ( 3.059 1.766 3.596) 5.041 8.299 ( -4.211 -2.431 -3.518) 6.001 9.220 ( 6.199 3.579 3.189) 7.837 9.357 ( -3.603 -2.080 -5.304) 6.742 9.702 ( -0.923 -0.533 4.560) 4.682 9.730 ( -1.095 -0.632 -2.966) 3.224 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 14.697 14.278) 20.491 0.508 ( -0.000 16.755 12.838) 21.107 0.947 ( -0.000 36.166 19.093) 40.896 1.848 ( 0.000 -4.454 -0.939) 4.552 2.323 ( 0.000 -8.847 -8.465) 12.245 2.486 ( 0.000 -4.365 3.445) 5.561 2.657 ( 0.000 -2.734 1.840) 3.296 2.691 ( -0.000 0.211 -5.139) 5.143 2.974 ( -0.000 9.027 4.155) 9.937 3.903 ( 0.000 -5.407 -5.348) 7.605 4.052 ( -0.000 4.887 5.836) 7.612 4.471 ( 0.000 -5.111 -1.336) 5.283 4.532 ( 0.000 -6.669 4.378) 7.978 4.599 ( 0.000 -3.074 -6.045) 6.782 4.631 ( -0.000 1.280 -0.675) 1.447 4.811 ( -0.000 2.305 3.587) 4.264 5.050 ( -0.000 0.757 -0.253) 0.798 5.312 ( -0.000 1.369 0.016) 1.369 6.836 ( -0.000 0.739 1.063) 1.294 7.144 ( -0.000 7.791 -11.215) 13.656 7.219 ( 0.000 -1.866 -1.228) 2.234 7.270 ( -0.000 4.779 -4.142) 6.324 7.926 ( 0.000 -2.746 3.768) 4.663 8.112 ( 0.000 -4.967 5.838) 7.665 8.158 ( 0.000 -4.860 0.112) 4.862 8.641 ( 0.000 -5.879 -1.416) 6.047 8.744 ( -0.000 3.774 -1.459) 4.046 9.264 ( -0.000 5.994 -2.564) 6.520 9.883 ( 0.000 -1.561 3.822) 4.128 9.884 ( 0.000 -3.204 0.676) 3.275 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 6.486 11.769 11.710) 17.825 0.796 ( 7.425 13.550 9.478) 18.126 1.555 ( 17.852 28.213 14.918) 36.568 1.759 ( -3.744 -6.033 -0.550) 7.121 2.159 ( -2.979 -7.364 -7.851) 11.169 2.378 ( -8.089 -6.801 4.655) 11.548 2.494 ( -8.994 2.105 -7.110) 11.656 2.833 ( 12.500 -5.274 1.897) 13.699 3.126 ( 5.892 7.931 4.105) 10.699 3.785 ( 0.713 -10.722 -9.754) 14.512 4.130 ( -2.643 5.867 7.751) 10.074 4.388 ( -5.925 -2.285 -1.812) 6.603 4.497 ( 1.616 -2.876 1.322) 3.554 4.560 ( 0.795 -4.697 -2.709) 5.480 4.628 ( -0.557 -0.463 -2.021) 2.147 4.818 ( -3.899 3.627 3.624) 6.441 5.067 ( 1.349 0.874 -0.273) 1.631 5.309 ( -1.454 1.440 -0.496) 2.105 6.854 ( 0.568 1.240 1.607) 2.108 7.174 ( -1.151 -2.604 -1.794) 3.365 7.196 ( 3.656 2.964 -3.107) 5.640 7.277 ( -1.039 5.276 -5.367) 7.598 7.892 ( -3.293 -4.442 4.106) 6.887 8.076 ( -0.305 -4.074 2.196) 4.639 8.108 ( -1.400 -5.930 1.996) 6.412 8.546 ( -2.592 -6.390 -1.118) 6.986 8.835 ( 6.084 5.355 -2.472) 8.474 9.328 ( 2.640 5.560 -3.874) 7.273 9.835 ( -1.922 -4.513 1.329) 5.082 9.864 ( -2.757 -1.096 2.434) 3.838 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 8.845 7.769 7.824) 14.135 1.088 ( 8.111 10.281 5.915) 14.369 1.626 ( -4.731 -5.130 1.574) 7.154 1.949 ( -4.027 -1.448 3.300) 5.404 2.023 ( -4.384 -2.601 -5.232) 7.304 2.269 ( -5.070 -1.395 -3.794) 6.484 2.448 ( 12.096 13.555 4.606) 18.742 3.018 ( 14.853 -5.882 4.479) 16.591 3.355 ( 9.538 7.598 3.643) 12.727 3.614 ( 1.910 -15.266 -12.123) 19.587 4.124 ( -11.048 5.702 5.875) 13.751 4.269 ( -5.012 0.655 -4.907) 7.045 4.457 ( -4.016 -5.599 -0.735) 6.929 4.504 ( -2.977 -0.505 1.676) 3.453 4.613 ( 1.589 -1.363 1.559) 2.610 4.802 ( -5.741 5.122 2.559) 8.108 5.111 ( 3.098 0.840 0.469) 3.244 5.293 ( -0.816 0.510 -1.607) 1.873 6.911 ( 3.464 1.621 1.968) 4.301 7.118 ( -1.174 -1.469 -2.789) 3.364 7.228 ( -1.278 -0.178 1.612) 2.065 7.322 ( 4.747 6.233 -6.373) 10.100 7.785 ( -5.822 -5.811 2.837) 8.701 8.014 ( -3.633 -6.119 2.363) 7.498 8.087 ( 2.781 -2.810 2.726) 4.802 8.426 ( -3.567 -6.226 -2.126) 7.484 8.991 ( 7.697 5.875 -1.994) 9.886 9.383 ( 1.465 3.798 -5.416) 6.775 9.766 ( -2.223 -4.781 2.729) 5.937 9.808 ( -3.554 -1.380 0.539) 3.851 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 7.616 5.024 3.971) 9.950 1.309 ( 5.659 6.656 2.893) 9.203 1.556 ( -2.412 -2.368 4.559) 5.675 1.730 ( -14.287 -4.956 0.064) 15.122 1.929 ( 0.955 -1.517 -3.564) 3.989 2.106 ( -6.644 -3.191 -3.981) 8.377 2.908 ( 20.632 6.479 0.126) 21.626 3.279 ( 14.107 -5.922 8.063) 17.294 3.426 ( 7.809 -11.749 -12.690) 18.975 3.622 ( 8.470 8.675 4.283) 12.859 3.965 ( -17.315 4.919 0.362) 18.004 4.089 ( -11.271 -2.470 -5.983) 12.998 4.367 ( -2.349 -2.521 2.226) 4.102 4.447 ( -4.910 0.110 4.535) 6.684 4.655 ( 0.975 2.238 0.023) 2.441 4.761 ( -6.214 4.257 3.590) 8.345 5.184 ( 4.015 0.554 1.300) 4.256 5.268 ( -0.936 -0.531 -2.344) 2.579 6.998 ( 3.432 0.747 0.782) 3.598 7.083 ( -1.551 1.876 -1.851) 3.058 7.237 ( 3.356 -0.667 2.255) 4.098 7.400 ( 2.161 1.477 -6.260) 6.785 7.670 ( -2.573 -2.805 2.322) 4.459 7.899 ( -6.040 -5.298 3.305) 8.687 8.147 ( 4.810 -1.927 3.239) 6.111 8.289 ( -3.247 -6.183 -4.271) 8.186 9.164 ( 7.759 5.335 -0.582) 9.434 9.369 ( -2.283 1.835 -5.669) 6.381 9.721 ( -0.618 -3.263 3.286) 4.672 9.737 ( -2.941 -1.656 -1.043) 3.533 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.574 1.111 0.065) 1.253 1.401 ( -4.382 -1.433 0.371) 4.626 1.501 ( -4.139 0.411 -0.589) 4.201 1.546 ( 2.356 1.636 3.867) 4.815 1.971 ( -0.375 -1.951 -1.490) 2.483 2.008 ( 4.215 3.408 2.273) 5.877 3.153 ( 2.233 -21.521 -10.002) 23.837 3.208 ( 16.573 -5.451 -3.543) 17.803 3.580 ( -15.063 -0.358 -8.535) 17.317 3.756 ( -2.793 9.611 3.222) 10.514 3.809 ( 6.525 5.076 0.053) 8.267 3.935 ( 0.915 1.309 8.354) 8.505 4.349 ( 0.135 0.958 0.102) 0.973 4.407 ( -4.868 1.662 6.254) 8.098 4.649 ( -2.876 3.151 -4.737) 6.375 4.758 ( -2.397 3.010 6.675) 7.705 5.214 ( -1.426 -1.186 -3.096) 3.609 5.264 ( 2.666 -0.067 2.326) 3.539 7.025 ( -0.587 1.376 -2.914) 3.276 7.082 ( 0.237 0.485 3.217) 3.262 7.303 ( -4.335 -4.579 -4.681) 7.853 7.373 ( 8.467 1.467 2.802) 9.038 7.718 ( 5.283 2.459 -0.922) 5.900 7.753 ( -7.899 -3.988 2.456) 9.183 8.166 ( -1.169 -5.736 -4.700) 7.507 8.240 ( 5.658 -0.990 3.034) 6.496 9.279 ( -5.244 0.496 -4.178) 6.723 9.336 ( 6.155 4.311 1.962) 7.767 9.670 ( -1.397 -1.358 -3.153) 3.706 9.727 ( 1.252 -1.477 2.765) 3.375 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -11.271 -4.758 -2.684) 12.525 1.278 ( -10.954 -3.035 -0.763) 11.393 1.497 ( 3.420 1.071 -1.790) 4.006 1.751 ( 9.618 6.838 2.073) 11.982 1.993 ( 5.253 -1.596 3.344) 6.428 2.190 ( 6.049 8.039 5.339) 11.390 2.848 ( -17.343 -14.049 -5.195) 22.916 3.072 ( -5.570 -14.155 -13.044) 20.038 3.504 ( 3.177 0.615 -3.477) 4.750 3.608 ( -3.429 1.636 -3.310) 5.038 3.996 ( 1.301 1.778 7.260) 7.587 4.193 ( 12.892 6.824 4.757) 15.343 4.360 ( -1.938 2.423 2.856) 4.217 4.430 ( 2.126 2.860 0.904) 3.676 4.596 ( -1.514 0.092 -3.547) 3.858 4.790 ( -2.212 3.671 4.478) 6.198 5.154 ( -2.351 -0.966 -1.907) 3.178 5.306 ( 1.288 -0.832 1.659) 2.259 6.976 ( -3.433 -1.974 -1.153) 4.125 7.133 ( 1.520 2.162 2.445) 3.601 7.182 ( -1.605 -2.021 -2.975) 3.938 7.523 ( -1.004 -1.272 6.644) 6.839 7.618 ( 1.608 0.436 -3.711) 4.068 7.848 ( 7.296 2.639 -1.899) 7.987 8.087 ( 0.355 -4.807 -2.925) 5.639 8.345 ( 5.996 -0.426 1.704) 6.248 9.151 ( -7.769 -0.034 -2.298) 8.101 9.465 ( 1.462 2.289 4.772) 5.491 9.641 ( 3.169 -0.565 -4.970) 5.922 9.761 ( 2.009 -0.054 1.392) 2.445 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -14.552 -4.087 -2.952) 15.400 1.016 ( -16.142 -2.765 -1.730) 16.468 1.612 ( 8.752 1.612 -0.170) 8.901 1.894 ( -5.730 0.406 -1.205) 5.870 2.118 ( 7.676 -0.612 4.062) 8.706 2.281 ( -11.921 -2.359 -2.018) 12.319 2.469 ( -2.633 9.208 6.725) 11.702 2.856 ( 3.367 -14.998 -11.649) 19.287 3.324 ( -14.201 1.698 -1.500) 14.381 3.772 ( 13.336 -2.049 -0.110) 13.493 4.026 ( -1.953 1.867 1.130) 2.929 4.353 ( -0.614 3.213 4.539) 5.595 4.449 ( 2.112 -0.554 -3.368) 4.014 4.487 ( 8.148 2.944 0.461) 8.676 4.601 ( 3.259 -0.336 0.742) 3.359 4.798 ( -3.025 2.635 1.898) 4.438 5.103 ( -2.066 -0.591 -0.563) 2.221 5.315 ( -0.003 -0.574 0.857) 1.031 6.887 ( -3.236 -2.202 -0.571) 3.955 7.165 ( 1.164 -0.265 1.314) 1.776 7.190 ( 1.361 2.044 -1.460) 2.856 7.430 ( -6.379 -0.533 3.798) 7.443 7.742 ( 7.762 1.498 -1.172) 7.992 7.978 ( 7.236 1.567 -1.408) 7.537 8.048 ( 1.048 -3.123 -1.487) 3.614 8.448 ( 6.319 -0.248 0.319) 6.332 9.004 ( -8.628 -0.111 -0.962) 8.682 9.457 ( -4.740 -0.477 2.214) 5.253 9.718 ( 7.007 0.837 -1.860) 7.298 9.802 ( 1.877 0.491 0.289) 1.961 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -17.485 -0.000 0.000) 17.485 0.698 ( -19.621 -0.000 0.000) 19.621 1.405 ( -39.394 -0.000 0.000) 39.394 1.766 ( 7.959 0.000 -0.000) 7.959 2.267 ( 9.070 0.000 -0.000) 9.070 2.305 ( 9.241 0.000 -0.000) 9.241 2.594 ( 1.547 0.000 -0.000) 1.547 2.771 ( 1.788 0.000 -0.000) 1.788 3.107 ( -12.712 -0.000 0.000) 12.712 3.926 ( 5.970 0.000 -0.000) 5.970 4.001 ( -2.071 -0.000 0.000) 2.071 4.412 ( 3.688 0.000 -0.000) 3.688 4.448 ( 3.529 0.000 -0.000) 3.529 4.631 ( 5.248 0.000 -0.000) 5.248 4.637 ( 0.131 0.000 -0.000) 0.131 4.770 ( -1.981 -0.000 0.000) 1.981 5.069 ( -1.478 -0.000 0.000) 1.478 5.311 ( -0.507 -0.000 0.000) 0.507 6.839 ( -1.315 -0.000 0.000) 1.315 7.199 ( 2.094 0.000 -0.000) 2.094 7.205 ( 0.615 0.000 -0.000) 0.615 7.369 ( -3.528 -0.000 0.000) 3.528 7.850 ( 4.912 0.000 -0.000) 4.912 8.047 ( 1.275 0.000 -0.000) 1.275 8.092 ( 6.065 0.000 -0.000) 6.065 8.554 ( 6.793 0.000 -0.000) 6.793 8.864 ( -7.802 -0.000 0.000) 7.802 9.365 ( -6.284 -0.000 0.000) 6.284 9.822 ( 5.285 0.000 -0.000) 5.285 9.831 ( 1.210 0.000 -0.000) 1.210 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.000 11.065 12.881) 16.981 0.922 ( -0.000 12.538 9.072) 15.476 1.725 ( 0.000 -6.891 0.160) 6.893 1.787 ( -0.000 28.946 13.655) 32.005 2.065 ( 0.000 -5.754 -8.596) 10.344 2.424 ( 0.000 -8.641 5.424) 10.202 2.574 ( 0.000 -1.446 -11.962) 12.049 2.641 ( 0.000 -2.314 4.272) 4.858 3.137 ( -0.000 2.610 4.167) 4.917 3.579 ( 0.000 -15.882 -13.544) 20.873 4.276 ( -0.000 8.716 7.888) 11.756 4.446 ( -0.000 0.733 3.426) 3.504 4.461 ( 0.000 -2.378 -6.129) 6.574 4.467 ( 0.000 -4.366 3.213) 5.421 4.637 ( -0.000 1.558 -2.482) 2.930 4.890 ( -0.000 1.934 3.488) 3.988 5.057 ( -0.000 0.552 -1.109) 1.239 5.345 ( -0.000 1.650 0.451) 1.711 6.885 ( -0.000 2.397 1.717) 2.948 7.137 ( 0.000 -4.541 -2.016) 4.968 7.179 ( -0.000 4.064 -1.963) 4.513 7.301 ( -0.000 4.385 -5.341) 6.911 7.906 ( 0.000 -5.361 5.616) 7.764 8.034 ( 0.000 -7.606 0.012) 7.606 8.076 ( 0.000 -3.885 2.029) 4.383 8.495 ( 0.000 -6.351 -2.832) 6.954 8.807 ( -0.000 4.738 -2.077) 5.173 9.341 ( -0.000 6.240 -4.542) 7.718 9.807 ( 0.000 -6.126 1.245) 6.251 9.892 ( 0.000 -1.754 2.142) 2.768 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 2.182 8.719 9.717) 13.236 1.123 ( 4.612 10.057 6.960) 13.071 1.648 ( -2.467 -5.241 2.741) 6.408 1.928 ( -1.095 -6.044 -3.224) 6.937 2.149 ( -2.357 12.891 2.295) 13.304 2.285 ( -3.753 -6.021 -0.720) 7.131 2.456 ( -0.369 3.712 -6.134) 7.179 2.783 ( 12.093 -1.557 7.515) 14.323 3.232 ( 5.824 -3.215 -2.831) 7.230 3.359 ( 4.544 -13.571 -9.847) 17.372 4.336 ( -4.419 1.636 -2.232) 5.214 4.377 ( -7.551 6.064 6.881) 11.881 4.438 ( 0.191 -3.432 -0.869) 3.545 4.535 ( 1.728 2.092 3.531) 4.453 4.615 ( -1.377 0.992 -0.171) 1.706 4.926 ( -1.321 3.384 3.499) 5.043 5.066 ( 1.926 -0.248 -1.216) 2.291 5.334 ( -2.984 1.333 0.151) 3.271 6.915 ( 0.221 2.544 1.694) 3.064 7.079 ( 0.235 -4.360 -1.956) 4.785 7.234 ( 2.351 1.662 0.337) 2.898 7.301 ( -0.077 4.568 -6.263) 7.753 7.835 ( -5.114 -6.670 4.085) 9.345 7.982 ( 0.949 -6.477 1.681) 6.758 8.046 ( 0.094 -3.051 1.354) 3.339 8.401 ( -2.104 -6.223 -3.001) 7.222 8.895 ( 6.650 4.295 -2.984) 8.460 9.376 ( 0.841 5.227 -5.132) 7.373 9.747 ( -0.585 -6.668 1.846) 6.944 9.857 ( -2.981 -1.996 1.000) 3.724 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 4.018 6.144 5.306) 9.058 1.320 ( 4.482 7.655 4.556) 9.972 1.604 ( -2.210 -2.264 6.099) 6.871 1.859 ( 0.363 -2.471 -0.736) 2.604 1.960 ( -14.276 -4.163 0.421) 14.877 2.138 ( -6.436 -3.786 -8.389) 11.230 2.645 ( 14.509 0.881 -2.220) 14.704 3.025 ( 4.764 -16.990 -9.133) 19.868 3.148 ( 15.601 5.271 2.290) 16.626 3.512 ( 12.823 2.317 2.571) 13.282 4.213 ( -9.116 0.383 -5.162) 10.483 4.270 ( -12.876 2.218 2.327) 13.271 4.404 ( -3.680 -0.769 1.424) 4.020 4.546 ( -2.291 1.049 6.165) 6.660 4.674 ( 1.467 4.949 1.133) 5.285 4.934 ( -5.204 4.104 4.026) 7.754 5.109 ( 4.732 -0.864 -0.858) 4.886 5.288 ( -3.071 0.363 -0.573) 3.145 6.970 ( 2.173 1.960 1.057) 3.112 7.064 ( 3.167 -0.903 -1.135) 3.484 7.232 ( -2.128 -0.295 -0.278) 2.166 7.336 ( 2.904 1.493 -5.063) 6.024 7.706 ( -4.701 -5.223 2.707) 7.531 7.932 ( -1.757 -4.953 2.571) 5.851 8.070 ( 3.727 -1.947 2.644) 4.967 8.264 ( -4.443 -6.516 -4.360) 9.011 9.049 ( 9.431 3.638 -3.081) 10.567 9.392 ( -0.809 3.985 -4.980) 6.429 9.698 ( 0.431 -5.608 2.532) 6.168 9.780 ( -4.213 -1.715 -0.132) 4.551 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 2.861 2.616 0.833) 3.965 1.474 ( 1.916 6.683 2.236) 7.303 1.559 ( -3.452 -2.800 5.149) 6.802 1.681 ( -14.160 -1.620 1.524) 14.334 1.942 ( 2.880 1.355 -0.162) 3.186 1.978 ( 0.837 -1.330 -1.517) 2.184 2.807 ( 4.260 -20.008 -15.143) 25.452 2.868 ( 16.627 -3.953 -2.078) 17.216 3.555 ( 16.388 7.392 4.826) 18.614 3.762 ( 11.605 4.606 -0.107) 12.486 3.942 ( -18.083 -3.760 0.480) 18.476 4.086 ( -12.884 3.244 -1.689) 13.393 4.357 ( -0.960 -0.340 0.451) 1.114 4.556 ( -4.357 1.494 8.474) 9.645 4.715 ( -2.335 4.897 -3.072) 6.234 4.895 ( -5.912 3.222 4.828) 8.285 5.179 ( 4.140 -0.196 -0.921) 4.246 5.244 ( -1.180 -1.030 -0.048) 1.568 7.022 ( 1.956 2.682 -0.838) 3.423 7.118 ( -0.952 1.047 1.263) 1.896 7.234 ( 5.684 -0.645 -0.887) 5.789 7.300 ( -1.163 -4.672 -2.971) 5.658 7.668 ( 1.945 -0.154 0.891) 2.145 7.859 ( -5.922 -2.953 4.202) 7.839 8.094 ( -1.578 -6.106 -5.775) 8.551 8.157 ( 4.382 -1.287 2.062) 5.011 9.224 ( 9.770 2.811 -1.930) 10.347 9.358 ( -3.737 2.403 -3.128) 5.434 9.689 ( 0.480 -3.154 1.164) 3.396 9.697 ( -2.453 -1.132 0.008) 2.702 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -8.788 -2.638 -1.160) 9.248 1.402 ( -6.441 0.087 -0.083) 6.443 1.512 ( -6.584 -0.047 0.674) 6.619 1.675 ( 7.395 4.197 1.571) 8.647 1.916 ( 3.404 -1.422 0.469) 3.719 2.197 ( 8.745 9.766 7.650) 15.178 2.619 ( 5.087 -17.785 -12.795) 22.492 3.072 ( 9.919 -3.315 -1.640) 10.586 3.496 ( -18.488 -0.946 -2.310) 18.656 3.809 ( -10.723 2.172 -2.996) 11.343 3.957 ( 8.317 0.803 4.748) 9.610 4.035 ( 11.045 2.860 0.994) 11.453 4.379 ( 2.618 1.117 0.586) 2.906 4.529 ( -5.775 1.285 6.370) 8.694 4.644 ( -6.241 1.593 -4.375) 7.787 4.883 ( -2.525 2.424 2.997) 4.608 5.178 ( -2.197 0.258 -1.148) 2.492 5.266 ( 3.313 -1.292 0.789) 3.643 7.035 ( -4.714 1.128 -0.271) 4.855 7.119 ( 2.264 1.800 -0.402) 2.920 7.177 ( -1.773 -4.306 -0.809) 4.726 7.414 ( 10.974 0.505 0.864) 11.020 7.702 ( -6.290 -1.453 0.361) 6.466 7.761 ( 2.322 0.814 0.563) 2.524 8.012 ( 1.029 -3.802 -2.918) 4.902 8.250 ( 5.859 -0.535 1.188) 6.002 9.265 ( -6.335 1.051 -1.511) 6.597 9.410 ( 9.281 1.781 0.397) 9.458 9.618 ( -3.523 -0.893 -1.231) 3.837 9.723 ( 2.772 -0.873 0.825) 3.021 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -12.881 -0.000 0.000) 12.881 1.242 ( -12.880 -0.000 0.000) 12.880 1.499 ( 4.425 0.000 -0.000) 4.425 1.833 ( 8.446 0.000 -0.000) 8.446 2.007 ( 6.822 0.000 -0.000) 6.822 2.441 ( -2.290 -0.000 0.000) 2.290 2.531 ( 11.716 0.000 -0.000) 11.716 2.847 ( -25.805 -0.000 0.000) 25.805 3.483 ( 8.212 0.000 -0.000) 8.212 3.602 ( -8.514 -0.000 0.000) 8.514 4.043 ( 1.506 0.000 -0.000) 1.506 4.289 ( 13.916 0.000 -0.000) 13.916 4.428 ( 0.141 0.000 -0.000) 0.141 4.476 ( -4.472 -0.000 0.000) 4.472 4.555 ( -0.233 -0.000 0.000) 0.233 4.866 ( -2.549 -0.000 0.000) 2.549 5.135 ( -2.462 -0.000 0.000) 2.462 5.302 ( 1.536 0.000 -0.000) 1.536 6.943 ( -5.196 -0.000 0.000) 5.196 7.146 ( 0.630 0.000 -0.000) 0.630 7.176 ( 2.008 0.000 -0.000) 2.008 7.554 ( -8.196 -0.000 0.000) 8.196 7.597 ( 10.200 0.000 -0.000) 10.200 7.863 ( 7.051 0.000 -0.000) 7.051 8.005 ( 1.212 0.000 -0.000) 1.212 8.347 ( 5.965 0.000 -0.000) 5.965 9.142 ( -8.273 -0.000 0.000) 8.273 9.540 ( -4.432 -0.000 0.000) 4.432 9.579 ( 9.184 0.000 -0.000) 9.184 9.768 ( 2.591 0.000 -0.000) 2.591 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.000 7.634 4.464) 8.843 1.212 ( -0.000 8.267 10.711) 13.530 1.649 ( 0.000 -3.379 5.293) 6.280 1.860 ( 0.000 -4.952 -3.865) 6.282 2.222 ( 0.000 -13.953 -3.220) 14.320 2.307 ( -0.000 12.579 -2.008) 12.738 2.423 ( 0.000 -0.427 -7.850) 7.862 2.762 ( -0.000 7.331 11.806) 13.897 3.041 ( 0.000 -19.255 -17.019) 25.699 3.195 ( 0.000 -0.909 3.772) 3.880 4.378 ( -0.000 -0.050 -3.850) 3.851 4.405 ( 0.000 -1.255 2.292) 2.613 4.550 ( -0.000 3.516 5.952) 6.913 4.562 ( -0.000 5.828 2.860) 6.492 4.642 ( -0.000 2.422 1.461) 2.829 4.969 ( -0.000 2.254 0.734) 2.370 5.043 ( 0.000 -0.413 0.132) 0.433 5.379 ( -0.000 1.128 0.702) 1.328 6.943 ( -0.000 1.798 0.163) 1.805 7.020 ( 0.000 -4.964 -1.106) 5.086 7.229 ( -0.000 1.782 0.365) 1.818 7.301 ( -0.000 2.705 -5.366) 6.010 7.865 ( 0.000 -6.299 5.513) 8.371 7.910 ( 0.000 -5.234 1.170) 5.363 8.033 ( 0.000 -0.976 -0.457) 1.078 8.335 ( 0.000 -5.849 -4.291) 7.254 8.858 ( -0.000 3.080 -2.009) 3.677 9.387 ( -0.000 5.022 -4.809) 6.953 9.692 ( 0.000 -7.426 1.583) 7.593 9.865 ( 0.000 -2.558 0.410) 2.591 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 1.263 5.146 3.359) 6.274 1.367 ( 2.297 7.644 7.053) 10.652 1.661 ( -1.361 -0.927 7.830) 8.001 1.811 ( 1.314 -1.943 -1.663) 2.875 2.036 ( -3.827 -10.448 -4.617) 12.046 2.247 ( -11.807 1.887 -4.479) 12.768 2.447 ( 7.568 -0.490 -1.999) 7.843 2.735 ( -0.921 -18.258 -16.214) 24.435 3.034 ( 11.686 9.897 8.050) 17.301 3.318 ( 12.074 -0.828 2.264) 12.312 4.316 ( -5.225 1.072 -3.126) 6.182 4.391 ( -2.579 -1.761 2.942) 4.291 4.523 ( -6.764 1.152 -2.320) 7.243 4.625 ( -0.163 3.119 7.364) 7.999 4.715 ( 0.436 5.513 2.276) 5.980 4.999 ( 2.984 1.106 -2.465) 4.025 5.051 ( -0.505 -0.119 2.998) 3.043 5.358 ( -3.853 0.703 0.386) 3.936 6.964 ( 1.208 1.375 -0.605) 1.928 6.990 ( 2.351 -3.127 0.155) 3.915 7.249 ( 0.045 0.264 -0.448) 0.522 7.292 ( 0.276 1.296 -3.911) 4.129 7.767 ( -5.981 -4.633 3.311) 8.258 7.906 ( 1.058 -3.277 1.330) 3.692 8.034 ( 1.208 0.027 1.232) 1.725 8.242 ( -2.319 -5.425 -4.157) 7.218 8.923 ( 6.272 2.106 -2.153) 6.958 9.408 ( 0.135 4.344 -4.067) 5.952 9.641 ( 0.865 -6.441 1.780) 6.738 9.820 ( -2.578 -2.029 -0.110) 3.283 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 1.635 2.573 1.467) 3.383 1.506 ( 2.689 6.318 2.665) 7.365 1.636 ( -4.462 -2.634 4.738) 7.021 1.844 ( -3.247 -3.636 -2.523) 5.489 1.917 ( 4.100 2.441 3.430) 5.876 2.019 ( -13.325 0.935 -0.425) 13.364 2.488 ( 2.574 -15.150 -13.756) 20.625 2.590 ( 12.300 -1.670 -1.228) 12.473 3.373 ( 15.450 5.202 3.782) 16.735 3.561 ( 15.394 0.705 0.782) 15.430 4.170 ( -11.851 -0.395 -1.273) 11.925 4.317 ( -10.816 1.340 1.380) 10.986 4.386 ( -4.318 -1.069 -1.524) 4.702 4.676 ( -2.808 1.430 7.469) 8.106 4.756 ( -0.014 3.489 -3.109) 4.673 5.028 ( -3.942 1.881 1.305) 4.559 5.080 ( 6.204 -1.110 0.205) 6.306 5.287 ( -4.623 -0.018 -0.101) 4.624 6.999 ( 2.764 0.936 0.007) 2.918 7.062 ( 6.851 0.217 0.343) 6.863 7.223 ( -2.512 0.325 -0.474) 2.577 7.264 ( -1.575 -2.461 -2.526) 3.863 7.671 ( -2.788 -1.497 1.386) 3.455 7.909 ( 0.789 -0.830 2.445) 2.700 8.068 ( -1.919 -1.373 -0.478) 2.408 8.109 ( -1.537 -2.822 -2.239) 3.917 9.064 ( 9.938 1.170 -1.477) 10.115 9.411 ( -1.737 2.358 -2.184) 3.653 9.630 ( 2.429 -3.278 1.171) 4.245 9.751 ( -3.809 -0.826 -0.182) 3.902 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -1.515 -0.000 0.000) 1.515 1.535 ( -7.864 -0.000 0.000) 7.864 1.604 ( 4.482 0.000 -0.000) 4.482 1.675 ( -11.596 -0.000 0.000) 11.596 1.883 ( -1.482 -0.000 0.000) 1.482 2.123 ( 11.241 0.000 -0.000) 11.241 2.398 ( 2.715 0.000 -0.000) 2.715 2.811 ( 15.821 0.000 -0.000) 15.821 3.654 ( 11.463 0.000 -0.000) 11.463 3.806 ( 12.903 0.000 -0.000) 12.903 3.910 ( -16.430 -0.000 0.000) 16.430 4.107 ( -13.155 -0.000 0.000) 13.155 4.358 ( 0.335 0.000 -0.000) 0.335 4.641 ( -4.692 -0.000 0.000) 4.692 4.737 ( -3.942 -0.000 0.000) 3.942 4.961 ( -4.839 -0.000 0.000) 4.839 5.183 ( 5.881 0.000 -0.000) 5.881 5.221 ( -3.115 -0.000 0.000) 3.115 7.066 ( 3.716 0.000 -0.000) 3.716 7.154 ( -6.165 -0.000 0.000) 6.165 7.158 ( 0.913 0.000 -0.000) 0.913 7.250 ( 7.667 0.000 -0.000) 7.667 7.672 ( 2.632 0.000 -0.000) 2.632 7.892 ( -10.480 -0.000 0.000) 10.480 7.954 ( 2.216 0.000 -0.000) 2.216 8.163 ( 4.844 0.000 -0.000) 4.844 9.237 ( 10.471 0.000 -0.000) 10.471 9.366 ( -4.016 -0.000 0.000) 4.016 9.661 ( 1.083 0.000 -0.000) 1.083 9.687 ( -2.100 -0.000 0.000) 2.100 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.000 2.452 0.968) 2.637 1.464 ( -0.000 6.263 6.075) 8.726 1.723 ( 0.000 0.005 7.318) 7.318 1.769 ( 0.000 -1.363 -1.271) 1.864 1.944 ( 0.000 -5.941 -4.669) 7.556 2.334 ( 0.000 -2.662 -3.185) 4.151 2.370 ( -0.000 0.992 -1.458) 1.763 2.538 ( 0.000 -10.730 -11.187) 15.501 3.059 ( -0.000 8.592 5.392) 10.143 3.196 ( 0.000 -3.065 1.380) 3.361 4.352 ( -0.000 0.296 -1.240) 1.275 4.421 ( 0.000 -0.072 2.246) 2.248 4.558 ( 0.000 -0.439 -2.873) 2.906 4.689 ( -0.000 2.961 4.309) 5.228 4.784 ( -0.000 3.333 3.013) 4.493 4.944 ( 0.000 -0.991 -3.054) 3.211 5.080 ( -0.000 0.834 1.913) 2.087 5.401 ( -0.000 0.365 0.337) 0.497 6.946 ( 0.000 -1.956 1.221) 2.306 6.949 ( -0.000 -0.019 -2.029) 2.029 7.252 ( -0.000 0.471 0.132) 0.490 7.284 ( -0.000 0.700 -2.085) 2.199 7.812 ( 0.000 -3.193 1.843) 3.687 7.880 ( 0.000 -0.599 1.805) 1.902 8.032 ( -0.000 0.583 -0.100) 0.592 8.190 ( 0.000 -3.386 -3.097) 4.588 8.876 ( -0.000 0.941 -0.892) 1.297 9.423 ( -0.000 3.423 -2.600) 4.299 9.585 ( 0.000 -4.851 1.282) 5.017 9.823 ( 0.000 -1.377 -0.181) 1.389 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 1.863 0.000 -0.000) 1.863 1.526 ( 0.907 0.000 -0.000) 0.907 1.699 ( -3.287 -0.000 0.000) 3.287 1.803 ( 3.142 0.000 -0.000) 3.142 1.904 ( -0.244 -0.000 0.000) 0.244 2.303 ( -15.242 -0.000 0.000) 15.242 2.312 ( 1.553 0.000 -0.000) 1.553 2.425 ( 6.526 0.000 -0.000) 6.526 3.210 ( 8.954 0.000 -0.000) 8.954 3.310 ( 14.336 0.000 -0.000) 14.336 4.306 ( -5.490 -0.000 0.000) 5.490 4.408 ( -2.198 -0.000 0.000) 2.198 4.495 ( -6.470 -0.000 0.000) 6.470 4.736 ( 1.692 0.000 -0.000) 1.692 4.773 ( -3.525 -0.000 0.000) 3.525 4.974 ( 5.047 0.000 -0.000) 5.047 5.082 ( -1.193 -0.000 0.000) 1.193 5.367 ( -4.123 -0.000 0.000) 4.123 6.958 ( 2.054 0.000 -0.000) 2.054 6.973 ( 3.748 0.000 -0.000) 3.748 7.248 ( -0.868 -0.000 0.000) 0.868 7.275 ( -0.951 -0.000 0.000) 0.951 7.744 ( -5.644 -0.000 0.000) 5.644 7.890 ( 0.827 0.000 -0.000) 0.827 8.052 ( 1.974 0.000 -0.000) 1.974 8.145 ( -3.018 -0.000 0.000) 3.018 8.928 ( 6.090 0.000 -0.000) 6.090 9.432 ( -0.293 -0.000 0.000) 0.293 9.579 ( 1.725 0.000 -0.000) 1.725 9.797 ( -2.249 -0.000 0.000) 2.249 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 -0.000 22.996) 22.996 0.427 ( 0.000 -0.000 22.996) 22.996 0.752 ( 0.000 -0.000 39.825) 39.825 1.881 ( -0.000 0.000 -1.556) 1.556 2.429 ( 0.000 0.000 -6.813) 6.813 2.429 ( -0.000 0.000 -6.813) 6.813 2.694 ( -0.000 0.000 -3.648) 3.648 2.807 ( 0.000 -0.000 8.214) 8.214 2.807 ( 0.000 -0.000 8.214) 8.214 3.979 ( 0.000 -0.000 0.751) 0.751 3.979 ( -0.000 -0.000 0.751) 0.751 4.539 ( 0.000 0.000 -3.818) 3.818 4.539 ( -0.000 0.000 -3.818) 3.818 4.585 ( -0.000 0.000 -7.552) 7.552 4.781 ( 0.000 -0.000 2.535) 2.535 4.781 ( -0.000 -0.000 2.535) 2.535 5.042 ( -0.000 0.000 -0.215) 0.215 5.262 ( -0.000 0.000 -3.851) 3.851 6.838 ( 0.000 -0.000 1.398) 1.398 6.838 ( 0.000 -0.000 1.398) 1.398 7.233 ( 0.000 0.000 -0.926) 0.926 7.233 ( -0.000 0.000 -0.926) 0.926 7.984 ( 0.000 -0.000 6.112) 6.112 8.221 ( 0.000 -0.000 1.806) 1.806 8.221 ( -0.000 -0.000 1.806) 1.806 8.702 ( 0.000 0.000 -1.413) 1.413 8.702 ( -0.000 0.000 -1.413) 1.413 9.177 ( -0.000 0.000 -3.814) 3.814 9.919 ( 0.000 -0.000 0.880) 0.880 9.928 ( 0.000 -0.000 0.374) 0.374 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 8.515 4.916 17.608) 20.167 0.702 ( 8.530 4.925 18.400) 20.870 1.268 ( 22.953 13.252 27.284) 38.038 1.831 ( -3.688 -2.129 -1.616) 4.555 2.236 ( -7.052 -4.072 -8.223) 11.573 2.415 ( -2.474 -1.428 -5.862) 6.521 2.549 ( -10.159 -5.866 4.393) 12.527 2.848 ( 5.997 3.463 -3.887) 7.941 3.043 ( 8.390 4.844 12.117) 15.514 3.881 ( -4.332 -2.501 -5.028) 7.093 4.074 ( 2.984 1.723 3.563) 4.957 4.431 ( -6.669 -3.850 -5.541) 9.487 4.501 ( 0.154 0.089 -2.854) 2.859 4.580 ( 1.578 0.911 -6.391) 6.645 4.731 ( -3.306 -1.909 5.858) 6.992 4.761 ( -1.929 -1.113 1.886) 2.918 5.052 ( 1.165 0.673 -0.163) 1.355 5.270 ( 1.016 0.587 -2.874) 3.105 6.852 ( 0.585 0.338 1.919) 2.035 7.021 ( 10.418 6.015 -6.848) 13.842 7.202 ( -1.899 -1.096 -1.525) 2.671 7.235 ( 0.169 0.098 -0.552) 0.586 7.986 ( -3.659 -2.113 6.166) 7.474 8.160 ( -3.736 -2.157 3.472) 5.537 8.208 ( -3.168 -1.829 2.730) 4.564 8.639 ( -4.484 -2.589 -1.473) 5.383 8.736 ( 4.997 2.885 -2.406) 6.252 9.215 ( 4.831 2.789 -4.954) 7.460 9.899 ( -2.257 -1.303 1.199) 2.869 9.900 ( -2.546 -1.470 1.826) 3.460 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 10.244 5.915 11.874) 16.761 0.984 ( 8.722 5.036 11.702) 15.439 1.714 ( -5.792 -3.344 0.013) 6.688 1.889 ( 16.004 9.240 12.419) 22.265 2.050 ( -5.023 -2.900 -8.024) 9.901 2.316 ( -5.679 -3.279 -1.664) 6.766 2.354 ( -3.057 -1.765 4.793) 5.952 2.998 ( 10.579 6.108 -5.513) 13.401 3.311 ( 8.570 4.948 13.945) 17.100 3.733 ( -4.344 -2.508 -11.063) 12.147 4.093 ( -4.926 -2.844 1.453) 5.871 4.256 ( -4.657 -2.689 -5.312) 7.559 4.492 ( -0.608 -0.351 0.075) 0.706 4.546 ( -2.160 -1.247 -2.722) 3.692 4.711 ( -3.016 -1.741 0.707) 3.553 4.723 ( -1.261 -0.728 5.729) 5.911 5.096 ( 2.679 1.547 1.043) 3.265 5.267 ( 0.301 0.174 -2.635) 2.658 6.898 ( 2.601 1.502 2.438) 3.869 7.127 ( -2.143 -1.237 -3.277) 4.106 7.180 ( 6.781 3.915 -4.459) 9.010 7.237 ( 0.102 0.059 0.617) 0.629 7.897 ( -6.833 -3.945 3.612) 8.678 8.126 ( -5.536 -3.196 2.855) 7.001 8.136 ( -0.380 -0.219 3.189) 3.219 8.513 ( -5.881 -3.396 -2.170) 7.130 8.875 ( 8.413 4.858 -1.977) 9.914 9.285 ( 4.082 2.357 -6.264) 7.839 9.841 ( -3.607 -2.083 0.716) 4.227 9.845 ( -3.269 -1.888 1.922) 4.236 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 7.482 4.320 6.939) 11.082 1.220 ( 7.735 4.466 6.254) 10.904 1.623 ( -3.132 -1.808 4.290) 5.611 1.857 ( -13.445 -7.762 2.101) 15.666 1.925 ( -1.989 -1.148 -6.661) 7.046 2.149 ( -6.106 -3.525 -2.536) 7.493 2.708 ( 21.215 12.249 2.155) 24.592 3.258 ( 15.306 8.837 -0.145) 17.675 3.566 ( 6.501 3.753 11.826) 14.007 3.568 ( -3.259 -1.881 -15.132) 15.592 3.896 ( -10.927 -6.309 -1.204) 12.675 4.118 ( -6.772 -3.910 -5.569) 9.600 4.460 ( -3.146 -1.816 2.320) 4.310 4.477 ( -4.028 -2.325 4.644) 6.572 4.653 ( -2.091 -1.207 -1.184) 2.689 4.741 ( -0.616 -0.355 7.027) 7.063 5.176 ( 3.460 1.998 2.421) 4.672 5.250 ( -0.222 -0.128 -3.662) 3.671 6.993 ( 4.265 2.462 2.737) 5.634 7.048 ( -2.451 -1.415 -3.320) 4.362 7.256 ( 1.258 0.727 2.124) 2.574 7.300 ( 5.956 3.439 -5.339) 8.707 7.757 ( -6.807 -3.930 2.436) 8.229 8.011 ( -6.747 -3.895 3.179) 8.414 8.174 ( 2.078 1.200 2.514) 3.475 8.360 ( -6.078 -3.509 -4.222) 8.190 9.060 ( 9.087 5.246 -0.699) 10.516 9.301 ( 1.064 0.614 -7.137) 7.242 9.758 ( -3.682 -2.126 -1.142) 4.402 9.792 ( -2.621 -1.513 2.697) 4.053 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 5.129 2.961 4.350) 7.348 1.381 ( 3.601 2.079 2.852) 5.042 1.563 ( -12.264 -7.081 0.159) 14.162 1.587 ( -3.531 -2.039 3.980) 5.698 1.924 ( 4.763 2.750 -1.173) 5.624 2.026 ( -3.316 -1.914 -1.366) 4.065 3.104 ( 17.604 10.164 -10.114) 22.705 3.386 ( -2.037 -1.176 -21.015) 21.146 3.595 ( -14.748 -8.515 -3.325) 17.352 3.626 ( -7.730 -4.463 -2.859) 9.372 3.672 ( 17.058 9.848 10.080) 22.126 4.022 ( 0.762 0.440 9.973) 10.012 4.394 ( -4.002 -2.311 3.732) 5.940 4.428 ( -3.653 -2.109 6.212) 7.508 4.605 ( -1.412 -0.815 -1.738) 2.383 4.778 ( -0.445 -0.257 7.798) 7.815 5.209 ( -1.198 -0.692 -4.317) 4.533 5.264 ( 2.852 1.647 2.761) 4.298 6.994 ( -0.529 -0.306 -3.392) 3.447 7.087 ( 2.154 1.244 3.450) 4.253 7.320 ( -1.657 -0.957 -6.639) 6.909 7.343 ( 5.739 3.313 2.269) 7.004 7.690 ( 0.598 0.345 1.977) 2.094 7.860 ( -8.921 -5.150 2.496) 10.599 8.217 ( -3.936 -2.272 -5.066) 6.806 8.249 ( 3.434 1.983 1.775) 4.344 9.246 ( -2.074 -1.197 -6.731) 7.144 9.256 ( 8.618 4.975 0.924) 9.994 9.675 ( -2.671 -1.542 -2.667) 4.077 9.769 ( -1.034 -0.597 2.645) 2.902 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -10.656 -6.152 -0.203) 12.306 1.361 ( -8.603 -4.967 0.264) 9.937 1.465 ( 1.824 1.053 -0.955) 2.313 1.659 ( 8.230 4.751 4.342) 10.448 2.024 ( 2.936 1.695 2.027) 3.950 2.083 ( 8.080 4.665 3.832) 10.086 3.101 ( -25.353 -14.637 -5.054) 29.708 3.191 ( -3.479 -2.009 -20.676) 21.063 3.394 ( 15.625 9.021 -13.391) 22.469 3.439 ( -7.057 -4.074 -5.317) 9.730 4.086 ( 14.674 8.472 7.908) 18.698 4.135 ( -1.150 -0.664 16.728) 16.781 4.349 ( -2.068 -1.194 3.967) 4.630 4.405 ( -0.188 -0.108 1.389) 1.406 4.581 ( 0.039 0.023 0.098) 0.108 4.804 ( -1.410 -0.814 7.013) 7.199 5.153 ( -1.523 -0.879 -3.559) 3.969 5.323 ( 1.043 0.602 2.073) 2.397 6.978 ( 0.148 0.086 -2.217) 2.223 7.137 ( 0.780 0.450 3.934) 4.036 7.196 ( -4.416 -2.550 -5.317) 7.367 7.513 ( 8.128 4.693 1.228) 9.466 7.662 ( -9.456 -5.459 0.673) 10.939 7.778 ( 5.820 3.360 -0.520) 6.740 8.131 ( -1.897 -1.095 -3.187) 3.867 8.339 ( 4.009 2.315 0.728) 4.686 9.137 ( -4.231 -2.443 -5.630) 7.454 9.438 ( 6.316 3.647 3.392) 8.044 9.613 ( -0.619 -0.358 -4.524) 4.580 9.776 ( 0.320 0.185 2.105) 2.137 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -12.850 -7.419 -1.218) 14.888 1.114 ( -13.295 -7.676 -0.004) 15.352 1.557 ( 6.773 3.911 0.269) 7.826 1.863 ( 6.070 3.504 1.925) 7.268 2.147 ( 5.807 3.353 4.544) 8.100 2.289 ( 5.313 3.068 4.647) 7.696 2.493 ( -23.707 -13.687 -1.780) 27.432 2.986 ( -4.214 -2.433 -17.676) 18.333 3.265 ( -6.424 -3.709 -3.581) 8.237 3.634 ( 13.778 7.955 -13.974) 21.175 4.146 ( -5.796 -3.347 14.954) 16.383 4.339 ( 0.834 0.481 5.556) 5.639 4.400 ( 8.913 5.146 0.932) 10.334 4.425 ( 1.837 1.061 -2.877) 3.575 4.614 ( 1.718 0.992 2.528) 3.213 4.805 ( -1.728 -0.998 5.507) 5.858 5.106 ( -1.230 -0.710 -1.751) 2.255 5.337 ( -0.531 -0.307 1.359) 1.491 6.934 ( -3.516 -2.030 -0.356) 4.076 7.135 ( 1.753 1.012 -4.073) 4.549 7.175 ( 0.608 0.351 2.919) 3.002 7.485 ( -6.359 -3.671 -0.046) 7.342 7.691 ( 7.069 4.081 1.479) 8.296 7.911 ( 6.733 3.888 -1.551) 7.928 8.083 ( -1.241 -0.716 -1.878) 2.362 8.432 ( 4.451 2.570 -0.418) 5.157 9.000 ( -5.383 -3.108 -4.461) 7.651 9.491 ( -3.097 -1.788 1.621) 3.926 9.660 ( 6.693 3.864 -2.363) 8.082 9.804 ( 0.989 0.571 1.951) 2.261 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -14.232 -8.217 3.442) 16.790 0.802 ( -15.711 -9.071 3.358) 18.450 1.608 ( -30.966 -17.878 4.104) 35.992 1.725 ( 7.388 4.265 0.040) 8.531 2.197 ( 6.145 3.548 -5.451) 8.948 2.318 ( 6.677 3.855 6.213) 9.902 2.536 ( 6.071 3.505 7.119) 9.991 2.805 ( -3.506 -2.024 -13.138) 13.747 3.113 ( -6.456 -3.727 -0.300) 7.460 3.810 ( 9.259 5.346 -11.544) 15.735 4.100 ( -5.175 -2.988 10.654) 12.216 4.389 ( 2.260 1.305 2.835) 3.854 4.450 ( 2.240 1.293 -2.078) 3.318 4.549 ( 5.006 2.890 -3.487) 6.751 4.650 ( 0.005 0.003 1.361) 1.361 4.810 ( -0.733 -0.423 4.880) 4.953 5.074 ( -1.148 -0.663 -0.639) 1.471 5.327 ( -0.908 -0.524 1.214) 1.605 6.863 ( -2.495 -1.440 0.566) 2.935 7.177 ( 3.024 1.746 -2.274) 4.167 7.193 ( 0.075 0.043 0.353) 0.363 7.385 ( -3.282 -1.895 -1.244) 3.989 7.832 ( 4.772 2.755 2.102) 5.898 8.046 ( 6.175 3.565 -1.217) 7.234 8.058 ( -0.032 -0.018 -0.413) 0.415 8.532 ( 5.224 3.016 -1.179) 6.146 8.857 ( -5.343 -3.085 -3.130) 6.919 9.396 ( -5.269 -3.042 -1.108) 6.184 9.792 ( 5.367 3.098 0.082) 6.197 9.840 ( 0.982 0.567 2.703) 2.931 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.000 9.109 17.315) 19.565 0.806 ( -0.000 7.977 19.934) 21.471 1.410 ( -0.000 19.360 26.991) 33.216 1.822 ( 0.000 -3.715 -1.611) 4.049 2.164 ( 0.000 -9.170 -8.377) 12.420 2.438 ( -0.000 3.362 -7.428) 8.154 2.656 ( -0.000 0.861 -1.055) 1.362 2.714 ( 0.000 -11.279 6.346) 12.942 3.101 ( -0.000 6.936 9.693) 11.919 3.785 ( 0.000 -12.929 -7.866) 15.133 4.145 ( -0.000 9.283 3.858) 10.053 4.435 ( 0.000 -1.365 -8.398) 8.508 4.474 ( 0.000 -1.427 -1.423) 2.015 4.539 ( -0.000 1.534 -3.034) 3.400 4.659 ( 0.000 -8.632 3.217) 9.212 4.857 ( -0.000 2.993 1.354) 3.285 5.042 ( -0.000 0.456 -0.614) 0.765 5.280 ( -0.000 4.905 -3.274) 5.898 6.868 ( -0.000 0.850 2.428) 2.572 6.993 ( -0.000 10.835 -3.610) 11.421 7.191 ( 0.000 -2.311 -1.783) 2.919 7.234 ( -0.000 1.112 -1.623) 1.968 8.035 ( 0.000 -3.998 7.718) 8.692 8.174 ( 0.000 -6.204 1.646) 6.419 8.205 ( 0.000 -5.624 4.635) 7.288 8.602 ( 0.000 -6.327 -2.823) 6.928 8.718 ( -0.000 3.324 -1.490) 3.642 9.186 ( -0.000 6.159 -5.707) 8.397 9.902 ( 0.000 -3.136 1.120) 3.330 9.926 ( 0.000 -0.698 1.068) 1.276 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 3.012 8.912 14.429) 17.225 1.019 ( 3.534 5.369 15.299) 16.594 1.748 ( -2.788 -3.910 0.195) 4.806 1.854 ( 12.074 16.728 12.427) 24.084 2.015 ( -2.330 -6.372 -6.356) 9.297 2.369 ( -3.716 1.915 -5.668) 7.043 2.479 ( -11.382 -8.931 5.760) 15.572 2.819 ( 10.843 0.138 -0.387) 10.851 3.278 ( 7.742 1.609 11.097) 13.626 3.585 ( 0.573 -15.887 -11.929) 19.875 4.236 ( -3.913 9.630 2.630) 10.722 4.299 ( -6.829 -0.336 -8.692) 11.059 4.484 ( 0.796 -0.840 1.104) 1.599 4.542 ( 0.245 0.680 -1.245) 1.439 4.632 ( 1.999 -5.219 2.185) 6.001 4.872 ( -2.947 4.288 1.808) 5.509 5.062 ( 2.389 0.309 -0.059) 2.410 5.286 ( -2.173 3.467 -2.039) 4.571 6.895 ( 0.673 1.150 2.852) 3.148 7.109 ( 4.014 8.376 -3.793) 10.033 7.141 ( -1.276 -2.994 -1.771) 3.705 7.235 ( 0.282 0.800 -1.260) 1.519 7.981 ( -5.693 -5.666 5.082) 9.505 8.119 ( 0.279 -6.342 2.731) 6.911 8.162 ( -1.443 -6.275 3.646) 7.399 8.510 ( -1.801 -6.921 -2.797) 7.679 8.792 ( 5.527 5.022 -1.897) 7.705 9.232 ( 2.172 5.849 -6.414) 8.947 9.861 ( -1.306 -4.245 1.279) 4.622 9.893 ( -3.331 -1.254 0.665) 3.621 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 4.045 3.842 10.825) 12.178 1.223 ( 4.948 6.502 8.253) 11.614 1.678 ( -2.573 -1.994 4.276) 5.373 1.889 ( -1.145 -3.163 -6.567) 7.379 2.027 ( -9.488 -0.873 1.626) 9.666 2.205 ( -8.958 -7.388 -1.932) 11.772 2.514 ( 14.541 8.308 -0.893) 16.771 3.072 ( 15.297 5.287 4.533) 16.808 3.325 ( 3.677 -18.664 -11.242) 22.097 3.539 ( 8.758 -0.064 7.985) 11.852 4.112 ( -10.920 4.800 -6.727) 13.695 4.204 ( -9.767 3.880 -2.783) 10.872 4.468 ( -1.024 -3.808 1.972) 4.409 4.551 ( -1.418 1.772 3.201) 3.924 4.644 ( 1.331 -1.411 2.327) 3.029 4.870 ( -4.756 5.216 3.603) 7.925 5.124 ( 4.539 -0.468 1.131) 4.701 5.259 ( -2.322 1.935 -1.871) 3.555 6.956 ( 3.109 1.030 2.882) 4.362 7.071 ( -2.083 -0.966 -2.176) 3.164 7.211 ( 2.629 2.792 -3.489) 5.184 7.260 ( 2.648 2.362 -0.180) 3.553 7.839 ( -6.906 -6.066 3.094) 9.698 8.059 ( -2.476 -6.395 2.330) 7.243 8.141 ( 2.363 -3.165 2.788) 4.835 8.368 ( -4.723 -7.120 -4.209) 9.524 8.953 ( 9.008 4.986 -1.474) 10.401 9.268 ( 0.821 4.580 -6.967) 8.378 9.802 ( -2.955 -3.053 0.681) 4.303 9.815 ( -3.089 -2.784 0.651) 4.209 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 4.164 1.803 5.628) 7.230 1.386 ( 3.766 4.998 5.160) 8.111 1.650 ( -4.144 -2.709 4.844) 6.927 1.757 ( -16.472 -5.616 2.731) 17.616 1.877 ( 4.008 3.451 -0.794) 5.348 2.032 ( -3.265 -4.871 -4.383) 7.321 2.811 ( 17.302 4.868 -10.495) 20.813 3.091 ( 4.736 -18.203 -18.028) 26.054 3.489 ( 17.177 4.355 10.972) 20.842 3.679 ( -0.180 2.527 -1.214) 2.809 3.942 ( -17.439 7.535 -2.646) 19.181 4.037 ( -2.122 -2.198 2.168) 3.746 4.417 ( -1.927 -4.420 3.720) 6.090 4.554 ( -3.530 2.439 3.515) 5.547 4.654 ( -2.812 1.421 3.141) 4.449 4.866 ( -3.647 3.207 5.792) 7.559 5.181 ( 1.567 -0.831 -2.159) 2.794 5.249 ( 1.252 0.893 1.154) 1.923 6.988 ( -0.630 0.027 -1.487) 1.616 7.087 ( 2.424 2.885 1.963) 4.249 7.242 ( 3.632 -1.102 -2.631) 4.618 7.316 ( 1.773 1.064 -1.978) 2.861 7.719 ( -3.270 -3.260 3.304) 5.678 7.957 ( -6.045 -4.890 2.756) 8.249 8.186 ( 0.980 -4.965 -2.351) 5.581 8.195 ( 0.174 -3.500 -2.767) 4.465 9.148 ( 9.710 4.289 -0.652) 10.635 9.256 ( -1.891 3.981 -6.625) 7.957 9.710 ( -4.569 -1.231 -1.206) 4.884 9.773 ( -0.105 -3.355 1.840) 3.828 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -2.764 -4.213 -0.021) 5.039 1.432 ( -7.827 -2.486 3.772) 9.037 1.507 ( -7.059 0.662 0.214) 7.093 1.627 ( 2.955 2.487 4.694) 6.079 1.959 ( 3.053 -2.385 -0.217) 3.880 2.060 ( 7.041 8.033 4.134) 11.454 2.881 ( 5.823 -18.103 -17.697) 25.977 3.063 ( 15.478 1.187 -11.425) 19.275 3.436 ( -20.311 0.113 -7.871) 21.783 3.637 ( -12.319 7.952 -7.417) 16.431 3.965 ( 13.431 6.037 8.962) 17.238 4.126 ( 6.386 -5.252 11.537) 14.194 4.386 ( -0.618 -1.377 3.161) 3.503 4.524 ( -5.454 2.302 3.793) 7.031 4.616 ( -4.733 0.904 2.905) 5.626 4.880 ( -2.136 1.002 6.382) 6.805 5.151 ( -1.442 0.504 -3.706) 4.008 5.303 ( 2.732 -1.045 1.990) 3.537 6.979 ( -0.557 2.625 -1.996) 3.344 7.132 ( -0.018 -1.618 1.312) 2.083 7.217 ( -2.098 -0.997 -3.659) 4.334 7.401 ( 8.746 1.014 0.124) 8.805 7.724 ( 1.739 -0.039 1.343) 2.197 7.788 ( -8.810 -3.354 1.041) 9.484 8.085 ( 0.808 -5.179 -3.649) 6.386 8.268 ( 5.426 -0.635 -0.176) 5.466 9.185 ( -4.841 3.289 -5.914) 8.320 9.356 ( 9.468 4.132 0.550) 10.345 9.624 ( -3.682 -0.797 -1.691) 4.129 9.767 ( 1.175 -2.106 1.620) 2.905 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -12.456 -5.043 0.594) 13.452 1.276 ( -11.864 -3.307 0.478) 12.325 1.491 ( 3.516 1.018 1.164) 3.841 1.794 ( 7.756 3.987 2.311) 9.022 2.045 ( 7.941 -1.693 2.093) 8.385 2.302 ( 5.819 10.523 6.700) 13.766 2.695 ( 1.367 -15.404 -12.790) 20.068 2.887 ( -22.674 -5.371 -4.612) 23.754 3.372 ( 13.857 7.165 -13.023) 20.322 3.453 ( -12.700 8.227 -8.077) 17.153 4.200 ( 1.513 -8.420 12.047) 14.776 4.272 ( 12.435 2.816 4.263) 13.444 4.402 ( 0.252 1.502 -1.220) 1.951 4.474 ( -6.437 2.357 5.836) 9.003 4.588 ( 0.947 -1.899 2.117) 2.997 4.880 ( -2.841 0.074 4.984) 5.737 5.115 ( -1.479 0.949 -2.393) 2.969 5.330 ( 1.200 -1.832 1.035) 2.422 6.963 ( -3.036 -0.885 -0.220) 3.170 7.092 ( 0.892 0.443 -4.315) 4.429 7.204 ( -0.338 0.587 2.752) 2.834 7.525 ( 0.438 0.343 -6.363) 6.387 7.630 ( 1.232 -1.444 4.831) 5.191 7.836 ( 5.505 2.698 0.635) 6.163 8.046 ( 1.097 -3.768 -1.587) 4.234 8.351 ( 5.692 -0.248 -0.999) 5.784 9.082 ( -7.233 3.233 -4.820) 9.274 9.542 ( -0.342 1.423 3.032) 3.367 9.552 ( 5.423 0.954 -3.870) 6.730 9.789 ( 2.014 -1.123 1.579) 2.795 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -13.597 -2.998 4.449) 14.617 1.031 ( -15.232 -2.526 3.176) 15.763 1.617 ( 8.402 1.279 0.837) 8.540 1.916 ( -3.253 0.007 2.839) 4.317 2.146 ( 0.175 -5.782 -0.946) 5.861 2.267 ( -8.046 0.366 1.088) 8.127 2.594 ( -3.589 -1.201 -0.714) 3.852 2.667 ( 6.892 3.475 -1.752) 7.915 3.273 ( -11.891 5.197 -3.400) 13.415 3.604 ( 13.756 7.794 -13.435) 20.748 4.183 ( -2.287 -7.713 11.297) 13.868 4.386 ( 0.776 -2.180 -2.479) 3.391 4.445 ( -1.350 2.166 4.899) 5.524 4.476 ( 6.093 2.935 -1.531) 6.934 4.620 ( 2.919 -2.296 0.529) 3.752 4.855 ( -2.452 -1.611 3.836) 4.829 5.089 ( -1.480 0.636 -1.018) 1.906 5.327 ( 0.226 -1.802 0.533) 1.892 6.890 ( -2.981 -1.964 0.860) 3.672 7.126 ( 3.007 2.197 -2.972) 4.765 7.215 ( -0.847 0.554 1.677) 1.958 7.416 ( -4.710 -1.424 -4.970) 6.994 7.764 ( 7.468 0.479 3.224) 8.148 7.965 ( 6.391 2.997 0.081) 7.060 8.034 ( 1.511 -1.181 -0.020) 1.918 8.440 ( 6.146 0.274 -1.217) 6.272 8.958 ( -8.218 3.077 -3.514) 9.452 9.451 ( -4.979 -1.321 -2.682) 5.808 9.714 ( 7.209 2.185 1.295) 7.643 9.826 ( 2.287 -1.050 2.029) 3.233 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -0.000 5.741 12.104) 13.397 1.166 ( -0.000 5.947 16.665) 17.694 1.741 ( 0.000 -3.581 1.905) 4.056 1.887 ( -0.000 1.062 -8.867) 8.930 2.027 ( -0.000 10.726 7.989) 13.374 2.347 ( 0.000 -2.032 -11.936) 12.108 2.543 ( 0.000 -13.577 6.829) 15.197 2.734 ( -0.000 4.222 8.110) 9.143 3.277 ( 0.000 -1.248 10.592) 10.665 3.318 ( 0.000 -20.174 -14.691) 24.957 4.308 ( -0.000 2.048 -10.517) 10.715 4.379 ( -0.000 9.247 2.139) 9.491 4.506 ( 0.000 -2.222 0.110) 2.224 4.525 ( -0.000 2.563 4.882) 5.513 4.608 ( -0.000 0.851 1.134) 1.418 4.923 ( -0.000 2.900 -0.487) 2.941 5.045 ( -0.000 0.373 0.273) 0.463 5.337 ( -0.000 3.792 -1.359) 4.028 6.922 ( -0.000 1.214 2.255) 2.561 7.106 ( 0.000 -4.274 -1.233) 4.448 7.137 ( -0.000 7.894 -1.754) 8.087 7.230 ( -0.000 1.313 -2.822) 3.112 8.024 ( 0.000 -6.226 6.763) 9.193 8.045 ( 0.000 -8.187 1.101) 8.260 8.124 ( 0.000 -7.678 3.184) 8.312 8.430 ( 0.000 -6.887 -4.127) 8.028 8.782 ( -0.000 4.173 -0.506) 4.204 9.239 ( -0.000 6.880 -6.428) 9.416 9.828 ( 0.000 -5.892 0.957) 5.969 9.911 ( 0.000 -1.879 0.130) 1.883 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 2.123 3.071 9.577) 10.279 1.305 ( -0.195 5.482 12.394) 13.554 1.726 ( -1.291 -0.873 5.914) 6.116 1.824 ( 0.532 -2.344 -6.853) 7.262 2.126 ( -3.481 2.832 -6.848) 8.187 2.258 ( -2.433 -6.398 -1.662) 7.044 2.404 ( -0.747 -1.955 0.579) 2.172 2.954 ( 10.271 5.589 10.177) 15.502 3.018 ( 0.955 -20.877 -13.408) 24.830 3.411 ( 9.731 -3.700 9.542) 14.122 4.224 ( -5.718 3.866 -8.763) 11.155 4.417 ( -6.715 7.887 -4.148) 11.158 4.460 ( -1.326 -3.279 2.710) 4.456 4.607 ( 1.088 3.122 6.052) 6.897 4.639 ( 0.164 2.913 1.617) 3.336 4.950 ( 0.957 2.797 -1.609) 3.366 5.072 ( 1.924 0.019 2.477) 3.136 5.329 ( -3.602 2.637 -0.776) 4.531 6.950 ( 1.191 0.767 2.033) 2.478 7.057 ( -0.326 -3.621 -0.502) 3.670 7.207 ( 0.614 5.124 -3.120) 6.030 7.234 ( 1.702 1.122 -0.938) 2.244 7.908 ( -6.352 -7.083 3.994) 10.318 8.016 ( 0.497 -7.128 1.613) 7.325 8.083 ( 1.440 -4.836 2.527) 5.644 8.332 ( -1.789 -6.887 -4.354) 8.342 8.863 ( 5.555 3.618 -0.191) 6.632 9.270 ( 0.517 6.416 -6.373) 9.058 9.774 ( 0.016 -6.205 1.048) 6.293 9.861 ( -3.268 -2.212 -0.363) 3.963 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 1.800 1.137 7.329) 7.632 1.422 ( 1.416 5.321 6.150) 8.254 1.724 ( -3.415 -1.979 4.744) 6.171 1.838 ( 4.131 3.451 1.198) 5.514 1.987 ( -3.553 -8.308 -6.839) 11.332 2.016 ( -15.675 -2.333 3.895) 16.319 2.537 ( 12.779 3.245 -8.996) 15.961 2.735 ( 2.779 -19.996 -16.527) 26.090 3.323 ( 16.225 4.734 11.401) 20.387 3.607 ( 10.363 -2.115 6.446) 12.387 4.105 ( -7.219 3.553 -5.775) 9.903 4.263 ( -14.773 4.804 -3.806) 15.994 4.429 ( -1.425 -3.207 2.895) 4.550 4.636 ( -2.824 3.729 -0.666) 4.725 4.715 ( 1.367 2.359 6.481) 7.031 4.974 ( -1.196 3.215 -0.757) 3.513 5.128 ( 3.121 -1.420 3.466) 4.875 5.276 ( -3.716 1.093 -0.771) 3.950 6.993 ( 0.760 0.227 1.577) 1.766 7.056 ( 3.964 0.446 -0.072) 3.990 7.206 ( -0.919 0.825 -1.773) 2.161 7.274 ( 1.676 -0.046 -2.333) 2.873 7.769 ( -5.198 -5.733 4.372) 8.888 7.972 ( 0.495 -4.642 1.663) 4.956 8.103 ( 2.889 -2.621 0.558) 3.941 8.170 ( -5.799 -6.259 -5.609) 10.211 9.021 ( 9.355 3.010 0.435) 9.837 9.290 ( -0.858 6.168 -6.099) 8.716 9.733 ( 0.871 -5.297 1.330) 5.530 9.772 ( -4.631 -1.570 -0.604) 4.927 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -0.884 -0.859 3.245) 3.471 1.510 ( 0.111 1.933 1.469) 2.431 1.670 ( -4.036 -1.783 6.902) 8.192 1.694 ( -13.698 -2.997 -0.032) 14.022 1.894 ( 0.042 -2.509 -2.967) 3.886 2.045 ( 7.924 8.007 6.142) 12.831 2.523 ( 4.700 -15.462 -14.434) 21.668 2.752 ( 15.773 2.812 -9.884) 18.826 3.639 ( 3.823 2.633 2.206) 5.140 3.711 ( 1.551 4.208 -3.583) 5.741 4.022 ( -5.852 -1.806 5.200) 8.034 4.052 ( -4.495 1.591 0.604) 4.806 4.401 ( -0.799 -2.662 4.077) 4.934 4.595 ( -3.445 1.691 -3.844) 5.432 4.760 ( -3.992 1.383 7.238) 8.381 4.957 ( -2.838 0.928 1.398) 3.297 5.167 ( -0.382 1.232 -0.155) 1.300 5.248 ( 1.790 -2.141 0.528) 2.840 7.015 ( -0.235 3.632 0.139) 3.643 7.148 ( 0.197 0.676 1.927) 2.051 7.175 ( 1.349 -1.071 -4.340) 4.669 7.275 ( 4.514 -2.549 -0.779) 5.242 7.713 ( 0.079 -2.534 3.969) 4.710 7.917 ( -9.824 -2.549 -0.078) 10.150 7.989 ( 1.972 -4.694 -3.201) 6.014 8.165 ( 5.040 -0.948 -1.382) 5.311 9.212 ( 8.874 2.895 0.777) 9.367 9.281 ( -2.057 5.540 -4.968) 7.721 9.683 ( -4.539 -0.551 -0.564) 4.607 9.721 ( 1.936 -3.712 1.244) 4.367 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -8.771 -1.970 1.076) 9.054 1.431 ( -8.872 -2.046 2.959) 9.574 1.505 ( -4.276 -0.022 -0.816) 4.353 1.729 ( 4.729 0.424 4.070) 6.254 1.916 ( 5.385 -1.826 -0.806) 5.743 2.304 ( 12.727 0.076 -2.896) 13.053 2.423 ( 1.517 0.813 -1.125) 2.057 2.982 ( 13.013 4.163 -8.369) 16.022 3.401 ( -20.799 5.326 -6.131) 22.329 3.701 ( -11.287 7.486 -6.162) 14.880 4.077 ( 11.009 -2.655 3.326) 11.803 4.137 ( 7.444 -7.489 11.078) 15.304 4.405 ( 0.414 -0.743 1.853) 2.039 4.520 ( -2.050 -1.816 -3.622) 4.540 4.699 ( -8.217 -0.030 6.532) 10.496 4.929 ( -1.486 -2.349 2.113) 3.491 5.150 ( -2.333 2.616 -1.854) 3.965 5.278 ( 3.054 -2.479 0.559) 3.973 7.035 ( -4.687 2.273 0.282) 5.216 7.076 ( -0.822 1.595 -3.110) 3.591 7.196 ( 1.884 -2.474 1.753) 3.570 7.398 ( 9.653 0.718 -2.508) 9.999 7.692 ( -6.495 -1.288 -1.409) 6.770 7.788 ( 2.526 -1.007 2.412) 3.634 7.996 ( 1.099 -0.802 1.119) 1.762 8.239 ( 6.091 -0.536 -2.264) 6.520 9.211 ( -6.366 5.195 -4.177) 9.217 9.416 ( 9.439 1.252 0.445) 9.532 9.609 ( -3.872 0.468 0.098) 3.902 9.740 ( 2.787 -2.166 0.866) 3.635 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -11.424 0.709 3.615) 12.004 1.262 ( -11.750 -0.032 2.028) 11.924 1.523 ( 4.135 -0.201 2.751) 4.971 1.846 ( 7.638 -1.099 1.264) 7.819 1.986 ( 7.120 -4.542 -2.029) 8.685 2.301 ( 5.226 -8.583 -9.319) 13.705 2.624 ( -2.238 12.881 4.104) 13.703 2.923 ( -17.649 7.676 7.702) 20.730 3.368 ( 13.151 9.985 -13.151) 21.109 3.523 ( -13.666 6.571 -3.436) 15.548 4.162 ( 3.043 -9.971 8.643) 13.542 4.285 ( 9.732 -4.625 -1.029) 10.824 4.376 ( -0.764 -0.913 -1.628) 2.017 4.496 ( 2.625 -3.801 0.778) 4.684 4.617 ( -5.049 0.398 4.739) 6.936 4.878 ( -1.747 -5.215 1.635) 5.738 5.128 ( -2.238 2.364 -0.843) 3.363 5.298 ( 1.454 -1.324 -0.438) 2.015 6.952 ( -4.664 0.381 0.854) 4.756 7.101 ( 0.608 3.471 -2.763) 4.478 7.214 ( 1.616 -2.435 2.015) 3.550 7.453 ( -2.997 1.244 -7.020) 7.734 7.657 ( 5.615 -1.042 3.071) 6.484 7.885 ( 6.409 0.241 2.210) 6.783 8.024 ( 0.597 2.509 1.969) 3.245 8.326 ( 6.628 -0.068 -2.336) 7.028 9.111 ( -8.245 4.236 -3.069) 9.764 9.476 ( -1.225 -1.813 -4.321) 4.843 9.640 ( 5.052 2.394 3.741) 6.727 9.775 ( 3.046 -1.732 0.583) 3.552 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.000 1.626 7.373) 7.550 1.431 ( -0.000 3.209 12.470) 12.876 1.764 ( 0.000 -0.312 -6.024) 6.032 1.780 ( -0.000 0.618 9.089) 9.110 2.068 ( 0.000 -9.874 -10.579) 14.471 2.230 ( -0.000 8.544 -6.428) 10.692 2.419 ( 0.000 -7.860 4.393) 9.005 2.740 ( 0.000 -18.669 -14.960) 23.924 2.989 ( -0.000 5.782 12.879) 14.117 3.332 ( 0.000 -6.251 10.408) 12.141 4.263 ( -0.000 5.308 -8.744) 10.229 4.449 ( 0.000 -0.841 0.487) 0.972 4.506 ( -0.000 2.990 -3.906) 4.919 4.654 ( -0.000 3.642 5.055) 6.230 4.717 ( -0.000 5.245 3.602) 6.363 4.926 ( -0.000 0.674 -3.740) 3.800 5.080 ( -0.000 0.853 2.421) 2.567 5.382 ( -0.000 2.041 -0.519) 2.106 6.944 ( 0.000 -0.638 0.104) 0.646 7.023 ( 0.000 -4.020 1.301) 4.226 7.220 ( -0.000 1.771 -2.986) 3.471 7.241 ( -0.000 3.761 0.590) 3.807 7.934 ( 0.000 -4.430 1.202) 4.591 7.946 ( 0.000 -8.805 3.185) 9.363 8.049 ( 0.000 -2.581 2.421) 3.539 8.253 ( 0.000 -5.646 -4.332) 7.116 8.849 ( -0.000 2.259 1.220) 2.568 9.291 ( -0.000 6.743 -5.646) 8.794 9.714 ( 0.000 -6.849 0.823) 6.898 9.862 ( 0.000 -2.626 -0.542) 2.682 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 1.748 -0.035 5.425) 5.700 1.510 ( -1.069 2.500 7.333) 7.821 1.743 ( 0.268 -0.483 -2.114) 2.185 1.849 ( 1.132 -0.956 8.551) 8.678 1.913 ( -1.806 -5.157 -6.638) 8.598 2.243 ( -6.590 3.091 -0.326) 7.286 2.371 ( 3.902 -0.980 -4.466) 6.011 2.466 ( -3.364 -13.580 -10.195) 17.311 3.200 ( 10.517 2.887 9.497) 14.461 3.425 ( 10.949 -6.866 8.622) 15.536 4.220 ( -5.438 5.671 -7.275) 10.708 4.424 ( -2.408 0.325 -4.163) 4.821 4.467 ( -5.214 1.063 1.507) 5.530 4.705 ( -1.966 2.303 -2.362) 3.840 4.756 ( 0.150 3.091 5.336) 6.168 4.949 ( 3.517 1.512 -2.370) 4.502 5.106 ( 1.040 -1.039 2.377) 2.795 5.358 ( -4.088 1.119 -0.442) 4.262 6.959 ( 3.044 -0.788 -0.123) 3.147 7.010 ( 1.156 -2.217 2.209) 3.336 7.220 ( -0.311 1.678 -1.988) 2.620 7.268 ( -0.798 1.534 0.403) 1.776 7.827 ( -5.440 -7.023 3.356) 9.496 7.915 ( 1.035 -3.112 -0.178) 3.284 8.056 ( 1.361 -0.824 0.443) 1.652 8.173 ( -2.792 -3.758 -2.726) 5.417 8.923 ( 5.725 1.437 2.223) 6.307 9.324 ( -0.048 6.892 -4.972) 8.498 9.667 ( 1.155 -6.049 1.085) 6.253 9.814 ( -2.601 -1.789 -0.459) 3.190 ======================= Grid point 125 (49/85) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 1.306 -1.796 3.543) 4.182 1.533 ( -0.930 1.039 -0.184) 1.406 1.702 ( -1.065 -7.295 1.756) 7.579 1.810 ( -3.389 -0.138 -0.390) 3.414 1.931 ( 3.269 0.060 -0.170) 3.274 2.054 ( -12.497 -3.002 -1.227) 12.911 2.354 ( 2.304 3.370 3.284) 5.239 2.506 ( 11.169 4.212 -7.218) 13.950 3.456 ( 14.397 -2.574 5.196) 15.521 3.626 ( 12.686 -3.519 5.225) 14.164 4.108 ( -8.933 3.511 -4.533) 10.615 4.287 ( -12.132 3.254 -4.462) 13.330 4.419 ( -2.143 -2.444 4.398) 5.469 4.634 ( -3.603 0.631 -6.888) 7.799 4.826 ( 1.225 -0.383 5.635) 5.779 4.993 ( -0.336 2.224 -3.197) 3.909 5.129 ( 3.443 -3.316 2.970) 5.628 5.281 ( -5.210 0.554 -0.669) 5.282 7.020 ( 3.549 -0.348 1.822) 4.005 7.059 ( 5.458 0.334 -0.240) 5.473 7.214 ( -1.020 1.197 -0.748) 1.741 7.239 ( -3.816 0.365 -0.139) 3.836 7.718 ( -2.257 -5.297 3.844) 6.923 7.907 ( 0.845 -2.491 -3.288) 4.210 8.056 ( -6.440 0.141 0.859) 6.499 8.082 ( 2.194 0.326 -1.653) 2.766 9.081 ( 9.619 0.908 3.264) 10.198 9.349 ( -1.696 6.617 -4.242) 8.041 9.653 ( 2.280 -4.272 1.211) 4.992 9.747 ( -3.872 -0.395 -0.326) 3.906 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -1.151 -1.671 3.329) 3.898 1.491 ( -2.762 -0.635 -3.850) 4.780 1.631 ( -2.486 -6.539 2.666) 7.486 1.676 ( -7.214 -3.475 -1.179) 8.094 1.907 ( -4.051 4.117 3.401) 6.703 2.014 ( 9.745 -5.286 -7.671) 13.482 2.543 ( 2.262 15.846 11.396) 19.649 2.733 ( 15.429 7.139 -8.121) 18.841 3.672 ( 10.723 -3.842 2.061) 11.575 3.733 ( -4.546 4.944 -4.522) 8.097 3.999 ( 2.065 -6.981 5.879) 9.357 4.081 ( -12.208 2.243 -2.880) 12.742 4.403 ( -0.158 -3.023 4.833) 5.703 4.525 ( -3.884 -0.991 -7.873) 8.835 4.834 ( -3.139 -3.264 6.111) 7.606 4.926 ( -3.435 -2.696 -3.657) 5.696 5.195 ( 4.498 -1.051 1.103) 4.749 5.214 ( -3.108 1.313 -0.803) 3.468 7.079 ( 3.028 -1.056 1.410) 3.503 7.113 ( -2.621 0.056 -2.173) 3.405 7.201 ( -2.952 4.532 2.293) 5.875 7.236 ( 7.057 -0.062 -1.444) 7.204 7.709 ( 2.673 -3.187 3.925) 5.719 7.804 ( -6.011 -0.721 -5.919) 8.466 8.036 ( -1.927 3.688 5.413) 6.828 8.125 ( 4.836 0.122 -3.868) 6.194 9.269 ( 9.436 -0.076 3.169) 9.954 9.333 ( -4.215 5.142 -3.182) 7.371 9.671 ( 1.077 -1.420 0.788) 1.949 9.683 ( -2.072 0.047 -0.455) 2.122 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -8.516 2.425 1.214) 8.938 1.431 ( -6.869 -1.742 2.502) 7.515 1.498 ( -0.254 -0.016 0.574) 0.628 1.663 ( 8.073 -9.716 0.080) 12.632 1.919 ( -1.477 3.351 1.022) 3.802 2.068 ( 7.746 -4.708 -6.329) 11.056 2.816 ( 1.536 19.302 7.554) 20.784 3.027 ( 15.199 10.378 -7.437) 19.850 3.500 ( -20.326 9.050 0.499) 22.256 3.770 ( -7.025 5.045 -2.284) 8.946 3.960 ( 7.275 -11.275 -0.609) 13.432 4.072 ( 8.597 -10.188 3.681) 13.830 4.392 ( -3.203 -1.482 -1.981) 4.048 4.426 ( 1.312 -3.879 1.580) 4.389 4.739 ( -6.963 -2.360 3.396) 8.099 4.833 ( -0.209 -7.629 -0.837) 7.678 5.189 ( -2.314 2.917 0.017) 3.724 5.251 ( 2.828 -0.470 -0.690) 2.949 7.036 ( -4.377 0.835 -0.406) 4.475 7.107 ( 1.622 -2.233 -0.344) 2.781 7.215 ( -2.755 5.225 2.164) 6.290 7.370 ( 8.479 0.085 -3.672) 9.240 7.678 ( -5.500 1.951 -1.631) 6.060 7.787 ( 6.243 -2.651 3.218) 7.507 8.085 ( -1.021 5.183 4.288) 6.804 8.198 ( 6.552 0.605 -4.264) 7.841 9.263 ( -7.096 4.028 -1.590) 8.313 9.396 ( 5.013 -3.017 -1.204) 5.973 9.652 ( -0.598 2.305 2.234) 3.265 9.709 ( 3.005 -1.206 -0.747) 3.323 ======================= Grid point 133 (52/85) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 -1.769 4.316) 4.665 1.548 ( 0.000 -3.107 2.022) 3.707 1.732 ( -0.000 2.090 -2.675) 3.395 1.791 ( 0.000 -9.940 -0.595) 9.958 1.908 ( 0.000 -0.092 0.100) 0.136 2.273 ( -0.000 6.952 -8.223) 10.768 2.307 ( -0.000 1.376 2.443) 2.804 2.501 ( 0.000 -0.942 7.095) 7.157 3.170 ( 0.000 -0.339 6.293) 6.302 3.283 ( 0.000 -10.793 7.550) 13.172 4.280 ( -0.000 6.077 -6.568) 8.948 4.413 ( 0.000 -0.415 -3.631) 3.654 4.537 ( -0.000 2.412 0.986) 2.606 4.709 ( 0.000 -1.353 -2.657) 2.982 4.794 ( -0.000 0.598 -1.742) 1.842 4.926 ( -0.000 2.373 1.693) 2.915 5.093 ( 0.000 -1.242 -0.532) 1.351 5.398 ( -0.000 0.489 -0.721) 0.871 6.919 ( 0.000 -0.506 -0.876) 1.012 6.997 ( 0.000 -2.272 3.922) 4.533 7.230 ( -0.000 2.047 -1.542) 2.563 7.300 ( -0.000 0.948 2.481) 2.656 7.823 ( 0.000 -5.309 0.053) 5.309 7.882 ( 0.000 -1.933 -1.940) 2.738 8.050 ( 0.000 -0.798 1.710) 1.886 8.166 ( -0.000 0.270 0.792) 0.837 8.898 ( 0.000 0.076 3.203) 3.204 9.364 ( -0.000 7.071 -3.606) 7.938 9.608 ( 0.000 -5.164 1.078) 5.276 9.819 ( 0.000 -0.957 -0.234) 0.985 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.085 -4.264 2.188) 4.914 1.500 ( 1.459 -7.339 -1.794) 7.695 1.653 ( -2.231 -6.340 -5.092) 8.432 1.778 ( 3.863 0.277 -2.975) 4.884 1.913 ( -2.454 4.393 1.377) 5.217 2.284 ( -8.976 3.911 1.378) 9.888 2.363 ( 3.386 3.213 -0.539) 4.699 2.534 ( -3.026 12.487 14.127) 19.096 3.227 ( 9.208 -9.804 2.363) 13.657 3.376 ( 14.018 -6.154 6.143) 16.496 4.252 ( -5.775 5.995 -5.432) 9.940 4.378 ( -1.851 -0.007 -2.715) 3.286 4.517 ( -5.873 1.600 1.149) 6.194 4.632 ( -2.637 -2.433 -7.555) 8.364 4.788 ( 2.568 -3.120 -1.504) 4.312 4.992 ( 2.076 3.003 1.623) 3.995 5.070 ( 0.729 -3.281 -1.021) 3.513 5.361 ( -3.929 0.042 -0.779) 4.006 6.948 ( 3.750 0.877 -0.252) 3.859 7.011 ( 1.201 -2.183 3.375) 4.195 7.238 ( -0.355 1.598 -0.887) 1.862 7.313 ( -1.774 1.424 3.457) 4.138 7.736 ( -3.912 -3.546 -0.433) 5.297 7.869 ( 0.932 -0.476 -2.470) 2.683 8.039 ( -0.474 -0.576 -0.551) 0.927 8.180 ( -2.866 3.377 3.016) 5.359 8.970 ( 6.412 -0.755 4.287) 7.751 9.408 ( -0.573 6.316 -2.128) 6.690 9.590 ( 1.747 -2.951 0.849) 3.533 9.796 ( -2.289 0.353 -0.159) 2.321 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 2.512 -6.949 -1.154) 7.478 1.466 ( 4.626 -9.406 -1.034) 10.532 1.542 ( -3.021 -0.686 -4.961) 5.848 1.816 ( 0.238 0.102 -5.388) 5.394 1.888 ( -5.727 4.048 2.034) 7.303 2.131 ( -12.307 3.466 9.601) 15.989 2.533 ( 12.060 8.226 -6.218) 15.868 2.766 ( 0.553 17.885 14.466) 23.010 3.336 ( 16.225 -13.159 0.455) 20.896 3.600 ( 14.562 -5.422 4.456) 16.165 4.143 ( -11.090 5.840 -3.366) 12.978 4.284 ( -9.957 1.410 -3.644) 10.697 4.420 ( -3.039 -2.821 1.347) 4.360 4.526 ( -3.302 -0.986 -6.247) 7.135 4.783 ( 2.932 -6.474 -1.603) 7.286 4.971 ( -4.472 -1.646 -2.956) 5.608 5.112 ( 4.958 -0.635 2.222) 5.470 5.286 ( -4.205 0.592 -0.270) 4.255 7.021 ( 1.886 -2.611 2.100) 3.845 7.050 ( 6.418 0.354 -0.697) 6.466 7.221 ( -2.964 0.816 -0.768) 3.169 7.331 ( -2.161 5.074 4.305) 6.996 7.666 ( -0.471 -2.823 0.824) 2.979 7.848 ( -2.362 1.798 -3.718) 4.758 8.037 ( 2.206 0.119 -2.780) 3.551 8.177 ( -4.452 5.370 4.107) 8.095 9.125 ( 9.537 -1.770 4.622) 10.745 9.426 ( -2.635 4.074 -0.294) 4.861 9.615 ( 2.614 -0.114 -0.503) 2.664 9.751 ( -3.713 1.158 -0.305) 3.902 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 -7.069 1.574) 7.242 1.362 ( 0.000 -12.335 -4.498) 13.129 1.583 ( 0.000 -1.749 -6.995) 7.211 1.774 ( -0.000 4.935 -0.935) 5.023 2.019 ( -0.000 8.938 2.601) 9.309 2.320 ( -0.000 7.287 -6.191) 9.562 2.487 ( 0.000 0.520 13.892) 13.902 2.805 ( -0.000 16.014 16.409) 22.928 2.999 ( 0.000 -19.378 -0.906) 19.399 3.226 ( 0.000 -3.913 4.218) 5.753 4.328 ( -0.000 5.696 -3.689) 6.786 4.376 ( -0.000 0.661 -2.061) 2.165 4.582 ( 0.000 -4.010 -6.805) 7.898 4.590 ( -0.000 1.328 -0.963) 1.641 4.692 ( 0.000 -4.927 -6.012) 7.773 5.009 ( 0.000 -0.781 2.775) 2.883 5.026 ( 0.000 -0.279 -3.051) 3.064 5.387 ( 0.000 -0.327 -1.211) 1.254 6.934 ( -0.000 2.533 0.121) 2.535 7.009 ( 0.000 -2.249 4.080) 4.659 7.238 ( -0.000 0.226 -1.229) 1.250 7.362 ( -0.000 0.249 5.699) 5.704 7.758 ( -0.000 0.567 -3.547) 3.592 7.834 ( -0.000 1.535 -2.800) 3.194 8.051 ( 0.000 -1.161 1.630) 2.002 8.261 ( -0.000 4.758 4.074) 6.264 8.926 ( 0.000 -2.134 4.346) 4.841 9.457 ( -0.000 3.009 1.243) 3.256 9.565 ( -0.000 1.507 -0.870) 1.741 9.823 ( -0.000 1.372 -0.370) 1.421 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 1.212 -11.152 -4.065) 11.932 1.292 ( 3.824 -10.260 -1.449) 11.045 1.544 ( -1.157 2.354 -4.680) 5.365 1.823 ( -0.268 5.903 -0.553) 5.934 2.066 ( -6.274 8.106 -0.179) 10.252 2.400 ( 1.761 -0.538 1.449) 2.343 2.451 ( -7.470 6.728 7.554) 12.575 2.881 ( 9.216 -15.610 -2.388) 18.284 3.083 ( 2.671 14.029 15.905) 21.376 3.342 ( 12.865 -4.631 4.317) 14.338 4.322 ( -5.370 6.423 -2.520) 8.743 4.366 ( -1.988 0.269 -0.022) 2.006 4.433 ( -5.077 -4.037 -9.325) 11.359 4.563 ( -1.761 -0.750 -2.212) 2.925 4.645 ( 2.172 -4.580 -4.269) 6.627 4.966 ( -0.371 -3.327 -4.248) 5.408 5.067 ( 2.242 0.861 2.798) 3.687 5.347 ( -3.115 -0.419 -0.814) 3.247 6.966 ( 1.289 -2.259 -0.349) 2.625 7.019 ( 0.880 2.056 3.247) 3.943 7.242 ( 0.630 0.045 -1.256) 1.406 7.398 ( 0.328 -0.685 6.980) 7.021 7.704 ( -4.183 3.154 -3.563) 6.336 7.867 ( 0.937 4.120 -2.423) 4.871 8.027 ( -1.808 -0.465 0.447) 1.919 8.311 ( -2.645 5.355 3.164) 6.759 8.990 ( 7.057 -3.228 4.778) 9.113 9.477 ( -0.158 -1.366 3.661) 3.910 9.601 ( 0.545 5.932 -2.604) 6.502 9.813 ( -2.421 1.734 -0.923) 3.118 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 0.000 -12.953 -5.317) 14.001 1.137 ( 0.000 -13.042 -2.253) 13.235 1.580 ( -0.000 6.627 -2.347) 7.031 1.891 ( -0.000 6.870 -0.427) 6.883 2.211 ( -0.000 9.818 -2.486) 10.128 2.324 ( 0.000 -11.633 0.269) 11.636 2.566 ( 0.000 -9.796 -8.788) 13.161 2.668 ( 0.000 -1.262 16.416) 16.465 3.194 ( 0.000 -4.221 2.956) 5.153 3.350 ( -0.000 17.865 16.466) 24.296 4.380 ( 0.000 -4.238 -3.137) 5.273 4.406 ( 0.000 -2.541 -8.413) 8.788 4.412 ( -0.000 5.473 0.148) 5.476 4.442 ( 0.000 -1.641 -5.742) 5.972 4.650 ( -0.000 0.963 -0.446) 1.062 4.904 ( 0.000 -2.729 -5.002) 5.698 5.072 ( -0.000 0.133 2.041) 2.045 5.360 ( 0.000 -0.806 -1.233) 1.474 6.936 ( 0.000 -3.184 -0.436) 3.214 7.063 ( -0.000 3.866 3.419) 5.161 7.215 ( 0.000 -0.720 -1.374) 1.551 7.413 ( 0.000 -3.441 6.177) 7.070 7.762 ( -0.000 5.812 -5.263) 7.841 7.898 ( -0.000 6.638 -0.035) 6.638 8.052 ( 0.000 -0.677 1.481) 1.628 8.402 ( -0.000 5.338 2.774) 6.015 8.916 ( 0.000 -4.592 4.177) 6.208 9.466 ( 0.000 -4.306 3.550) 5.580 9.660 ( -0.000 8.289 -1.633) 8.448 9.843 ( -0.000 1.829 -1.917) 2.649 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 0.000 -0.000 21.784) 21.784 0.839 ( 0.000 -0.000 21.784) 21.784 1.426 ( 0.000 -0.000 31.976) 31.976 1.845 ( -0.000 0.000 -2.147) 2.147 2.283 ( 0.000 0.000 -9.016) 9.016 2.283 ( -0.000 0.000 -9.016) 9.016 2.630 ( -0.000 0.000 -1.516) 1.516 2.985 ( 0.000 -0.000 11.005) 11.005 2.985 ( 0.000 -0.000 11.005) 11.005 3.968 ( 0.000 0.000 -2.768) 2.768 3.968 ( -0.000 0.000 -2.768) 2.768 4.385 ( -0.000 0.000 -14.081) 14.081 4.492 ( 0.000 0.000 -0.423) 0.423 4.492 ( -0.000 0.000 -0.423) 0.423 4.812 ( 0.000 -0.000 0.521) 0.521 4.812 ( -0.000 -0.000 0.521) 0.521 5.032 ( -0.000 0.000 -0.894) 0.894 5.174 ( -0.000 0.000 -5.301) 5.301 6.876 ( 0.000 -0.000 2.779) 2.779 6.876 ( 0.000 -0.000 2.779) 2.779 7.207 ( -0.000 0.000 -2.004) 2.004 7.207 ( -0.000 0.000 -2.004) 2.004 8.136 ( 0.000 -0.000 10.058) 10.058 8.269 ( 0.000 -0.000 3.463) 3.463 8.269 ( -0.000 -0.000 3.463) 3.463 8.664 ( 0.000 0.000 -2.718) 2.718 8.664 ( -0.000 0.000 -2.718) 2.718 9.079 ( -0.000 0.000 -6.800) 6.800 9.937 ( 0.000 -0.000 0.613) 0.613 9.938 ( 0.000 -0.000 1.068) 1.068 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 3.410 1.969 17.957) 18.384 1.057 ( 4.292 2.478 19.784) 20.395 1.728 ( 11.476 6.626 19.137) 23.277 1.801 ( -2.803 -1.619 -1.256) 3.472 2.076 ( -6.747 -3.896 -9.271) 12.110 2.304 ( 1.125 0.650 -6.252) 6.386 2.636 ( -4.388 -2.534 5.831) 7.725 2.838 ( -3.955 -2.284 4.539) 6.439 3.278 ( 9.710 5.606 13.253) 17.360 3.750 ( -8.295 -4.789 -9.195) 13.277 4.092 ( 3.591 2.073 -2.674) 4.934 4.258 ( -3.374 -1.948 -13.071) 13.639 4.499 ( 0.700 0.404 2.598) 2.720 4.509 ( 0.929 0.536 -0.569) 1.214 4.780 ( -1.766 -1.020 0.032) 2.039 4.790 ( -1.253 -0.724 0.918) 1.714 5.048 ( 2.143 1.237 -0.213) 2.483 5.201 ( 2.823 1.630 -4.293) 5.390 6.900 ( 0.685 0.396 3.292) 3.385 6.973 ( 6.106 3.525 0.292) 7.057 7.167 ( -1.798 -1.038 -2.277) 3.082 7.213 ( 1.087 0.627 -1.834) 2.222 8.110 ( -6.957 -4.016 6.761) 10.499 8.235 ( -3.400 -1.963 5.083) 6.423 8.267 ( -3.572 -2.062 3.553) 5.444 8.600 ( -4.304 -2.485 -2.808) 5.708 8.691 ( 5.301 3.061 -2.160) 6.491 9.101 ( 4.784 2.762 -7.325) 9.175 9.919 ( -2.268 -1.310 0.538) 2.674 9.920 ( -2.017 -1.165 1.014) 2.541 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 5.252 3.033 11.681) 13.162 1.237 ( 2.631 1.519 15.376) 15.673 1.733 ( -2.829 -1.633 2.362) 4.031 1.902 ( -4.111 -2.373 -8.179) 9.457 2.002 ( 4.349 2.511 -0.512) 5.047 2.336 ( -0.041 -0.024 0.394) 0.397 2.431 ( -7.675 -4.431 3.626) 9.575 2.988 ( 11.245 6.492 6.689) 14.606 3.512 ( -6.551 -3.782 -11.918) 14.116 3.552 ( 7.648 4.415 11.473) 14.478 4.022 ( -5.744 -3.316 -8.349) 10.663 4.146 ( -2.216 -1.279 -6.800) 7.266 4.525 ( 0.558 0.322 0.513) 0.823 4.533 ( -0.017 -0.010 4.186) 4.186 4.730 ( -2.814 -1.625 1.001) 3.400 4.800 ( 1.028 0.593 2.385) 2.664 5.124 ( 4.026 2.325 2.032) 5.074 5.211 ( 0.241 0.139 -3.269) 3.281 6.954 ( 2.469 1.425 3.626) 4.613 7.069 ( -0.523 -0.302 -2.533) 2.604 7.134 ( 3.389 1.957 -1.491) 4.188 7.236 ( 1.758 1.015 -0.707) 2.149 7.963 ( -8.611 -4.972 3.694) 10.607 8.178 ( -5.693 -3.287 2.611) 7.073 8.197 ( -1.847 -1.067 3.099) 3.762 8.457 ( -6.881 -3.973 -3.951) 8.874 8.848 ( 8.957 5.171 -0.302) 10.347 9.154 ( 3.820 2.206 -7.758) 8.925 9.845 ( -4.444 -2.565 -0.130) 5.133 9.873 ( -2.663 -1.538 1.068) 3.255 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 4.426 2.555 6.511) 8.277 1.372 ( 2.612 1.508 10.012) 10.456 1.716 ( -3.032 -1.750 3.859) 5.211 1.821 ( 2.245 1.296 -2.803) 3.818 1.914 ( -12.457 -7.192 3.367) 14.773 2.097 ( -8.584 -4.956 -2.772) 10.292 2.607 ( 14.239 8.221 -11.450) 20.036 3.164 ( 0.044 0.025 -14.808) 14.808 3.501 ( 11.397 6.580 11.479) 17.462 3.655 ( -2.746 -1.585 -4.514) 5.516 3.851 ( -8.260 -4.769 -2.542) 9.871 4.064 ( 0.706 0.408 1.504) 1.710 4.532 ( -0.604 -0.348 1.268) 1.447 4.534 ( -2.670 -1.541 5.325) 6.153 4.680 ( -3.008 -1.737 3.330) 4.812 4.853 ( 1.588 0.917 4.649) 4.998 5.178 ( -1.099 -0.634 -3.737) 3.947 5.230 ( 3.777 2.181 3.489) 5.585 6.996 ( -2.850 -1.645 -2.353) 4.045 7.050 ( 4.069 2.349 3.374) 5.784 7.214 ( 3.421 1.975 -4.293) 5.834 7.282 ( 2.516 1.453 0.725) 2.994 7.810 ( -6.739 -3.891 3.453) 8.514 8.061 ( -6.705 -3.871 2.063) 8.012 8.203 ( 1.341 0.774 0.413) 1.602 8.264 ( -7.067 -4.080 -6.189) 10.242 9.055 ( 9.598 5.542 0.654) 11.103 9.162 ( 1.249 0.721 -7.882) 8.013 9.738 ( -4.698 -2.712 -0.849) 5.490 9.826 ( -2.056 -1.187 1.147) 2.636 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 1.882 1.087 2.725) 3.486 1.458 ( 0.628 0.363 4.937) 4.990 1.600 ( -15.857 -9.155 4.094) 18.763 1.638 ( -2.283 -1.318 1.672) 3.122 1.960 ( 7.699 4.445 5.405) 10.404 1.985 ( -0.466 -0.269 -3.073) 3.120 2.836 ( 13.972 8.067 -18.031) 24.196 3.014 ( -0.865 -0.499 -18.569) 18.596 3.462 ( -10.792 -6.231 -9.080) 15.419 3.553 ( -13.493 -7.790 -5.218) 16.431 3.894 ( 14.237 8.220 12.900) 20.896 4.203 ( 5.706 3.294 8.250) 10.558 4.493 ( -3.980 -2.298 6.520) 7.977 4.514 ( -2.197 -1.268 3.091) 3.999 4.638 ( -2.996 -1.730 4.605) 5.760 4.911 ( 0.285 0.165 6.248) 6.257 5.125 ( -1.234 -0.713 -4.577) 4.794 5.317 ( 2.161 1.248 3.023) 3.920 6.942 ( -0.518 -0.299 -2.140) 2.222 7.149 ( 2.663 1.537 3.179) 4.423 7.200 ( -1.669 -0.964 -6.467) 6.749 7.365 ( 5.034 2.906 0.159) 5.815 7.743 ( -1.137 -0.656 3.701) 3.927 7.879 ( -9.900 -5.716 -0.853) 11.464 8.130 ( -2.205 -1.273 -3.849) 4.615 8.253 ( 3.312 1.912 -1.379) 4.066 9.115 ( -1.217 -0.703 -7.360) 7.493 9.268 ( 9.414 5.435 0.946) 10.912 9.639 ( -3.689 -2.130 -1.221) 4.432 9.802 ( -0.773 -0.446 1.087) 1.407 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -12.887 -7.440 1.972) 15.011 1.358 ( -8.655 -4.997 -0.752) 10.022 1.485 ( 0.961 0.555 3.328) 3.509 1.733 ( 6.678 3.855 3.376) 8.418 2.042 ( 5.931 3.424 -0.098) 6.849 2.187 ( 9.007 5.200 7.174) 12.635 2.809 ( -1.195 -0.690 -20.136) 20.184 3.022 ( -23.082 -13.327 -3.139) 26.838 3.112 ( 15.263 8.812 -16.583) 24.200 3.328 ( -5.911 -3.412 -6.310) 9.295 4.227 ( 10.195 5.886 7.006) 13.699 4.341 ( 3.066 1.770 3.557) 5.019 4.454 ( -3.153 -1.820 6.830) 7.740 4.472 ( -5.207 -3.006 8.767) 10.631 4.621 ( -0.143 -0.082 2.814) 2.819 4.927 ( -2.350 -1.357 6.143) 6.715 5.084 ( 0.081 0.047 -3.896) 3.897 5.358 ( 0.291 0.168 1.788) 1.819 6.947 ( 1.462 0.844 -1.225) 2.085 7.096 ( -3.309 -1.910 -5.295) 6.529 7.201 ( 0.618 0.357 2.840) 2.928 7.470 ( 3.571 2.062 -5.160) 6.605 7.697 ( -4.469 -2.580 2.844) 5.892 7.790 ( 3.427 1.979 1.723) 4.316 8.084 ( -1.018 -0.588 -2.034) 2.349 8.323 ( 4.088 2.360 -2.376) 5.285 9.025 ( -3.016 -1.741 -6.156) 7.073 9.472 ( 8.607 4.969 0.086) 9.939 9.560 ( -3.002 -1.733 -0.889) 3.579 9.807 ( 0.651 0.376 1.276) 1.481 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.000 3.873 17.125) 17.558 1.176 ( -0.000 5.006 19.995) 20.612 1.787 ( -0.000 4.027 9.567) 10.380 1.799 ( 0.000 -2.096 -0.547) 2.166 2.031 ( 0.000 -4.933 -5.241) 7.197 2.266 ( -0.000 3.186 -10.982) 11.434 2.706 ( -0.000 3.723 9.808) 10.491 2.865 ( 0.000 -14.598 9.708) 17.531 3.312 ( -0.000 5.869 12.869) 14.144 3.612 ( 0.000 -18.652 -10.890) 21.598 4.153 ( -0.000 12.944 -3.911) 13.522 4.194 ( -0.000 1.101 -16.192) 16.230 4.517 ( -0.000 1.111 4.208) 4.352 4.520 ( -0.000 1.053 2.055) 2.309 4.693 ( 0.000 -7.616 0.312) 7.622 4.855 ( -0.000 3.205 -1.673) 3.615 5.032 ( -0.000 0.944 -0.387) 1.020 5.207 ( -0.000 7.519 -4.300) 8.662 6.922 ( -0.000 0.641 3.369) 3.430 6.982 ( -0.000 6.613 1.581) 6.800 7.154 ( 0.000 -1.870 -2.283) 2.951 7.194 ( -0.000 0.905 -2.723) 2.869 8.188 ( 0.000 -6.185 8.269) 10.326 8.217 ( 0.000 -7.936 2.898) 8.448 8.296 ( 0.000 -5.556 5.384) 7.737 8.538 ( 0.000 -6.780 -4.041) 7.893 8.692 ( -0.000 4.834 -1.102) 4.958 9.062 ( -0.000 6.684 -7.734) 10.222 9.920 ( 0.000 -3.165 0.781) 3.260 9.936 ( 0.000 -0.821 0.257) 0.860 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.701 4.284 12.965) 13.672 1.330 ( -0.329 1.703 17.408) 17.495 1.766 ( -1.387 -1.313 1.784) 2.613 1.831 ( 2.127 -3.554 -7.151) 8.264 2.005 ( -0.591 5.493 -2.232) 5.958 2.251 ( 4.661 0.768 -8.544) 9.762 2.617 ( -14.283 -11.649 9.588) 20.776 2.933 ( 8.339 3.678 13.278) 16.105 3.339 ( 0.316 -20.100 -11.522) 23.170 3.512 ( 8.089 0.631 10.986) 13.658 4.081 ( -4.399 3.751 -13.751) 14.917 4.203 ( -4.749 10.181 -6.442) 12.950 4.524 ( -0.591 -0.783 2.970) 3.128 4.578 ( -0.037 2.670 4.724) 5.426 4.660 ( 2.786 -4.534 0.742) 5.373 4.871 ( -0.554 4.288 -2.000) 4.764 5.075 ( 3.603 1.109 1.629) 4.107 5.238 ( -1.677 5.617 -3.039) 6.603 6.955 ( 1.086 0.549 3.533) 3.737 7.074 ( 1.172 5.414 -0.518) 5.564 7.111 ( -0.423 -1.251 -1.312) 1.861 7.204 ( 2.011 1.014 -2.202) 3.149 8.069 ( -7.540 -7.007 4.511) 11.238 8.170 ( -0.649 -7.982 2.418) 8.366 8.236 ( -2.370 -7.026 4.137) 8.492 8.446 ( -1.454 -7.573 -4.001) 8.688 8.779 ( 5.138 5.533 0.916) 7.606 9.101 ( 1.918 6.480 -7.730) 10.267 9.879 ( -1.077 -4.127 0.636) 4.313 9.896 ( -3.359 -1.704 -0.189) 3.772 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 1.148 4.318 7.729) 8.927 1.419 ( 0.120 -0.945 12.593) 12.629 1.762 ( -2.352 -1.595 -3.842) 4.779 1.791 ( 2.222 2.229 4.748) 5.696 1.989 ( -2.048 0.201 -5.379) 5.760 2.221 ( -11.995 -10.306 1.156) 15.856 2.413 ( 5.383 2.175 -5.914) 8.288 2.990 ( 0.398 -14.778 -14.255) 20.536 3.352 ( 15.691 -0.187 14.304) 21.234 3.657 ( 1.514 0.257 0.376) 1.581 4.003 ( -2.442 4.857 -1.858) 5.745 4.109 ( -9.518 5.875 -6.845) 13.113 4.522 ( 0.014 -3.158 3.449) 4.676 4.586 ( -1.866 0.595 0.666) 2.069 4.714 ( 1.959 1.149 4.836) 5.342 4.896 ( -0.319 4.509 -1.089) 4.650 5.161 ( 2.422 0.049 2.561) 3.526 5.232 ( -0.893 3.013 -0.809) 3.245 7.007 ( 0.323 -0.482 1.739) 1.834 7.045 ( 0.010 0.706 -0.064) 0.709 7.162 ( 1.927 2.516 -1.753) 3.622 7.249 ( 3.071 1.165 -1.191) 3.494 7.905 ( -7.532 -5.603 4.203) 10.286 8.092 ( -1.384 -6.582 1.120) 6.819 8.178 ( 0.354 -4.080 1.247) 4.281 8.274 ( -6.525 -8.050 -5.904) 11.926 8.957 ( 8.776 4.585 2.125) 10.127 9.132 ( 0.528 5.497 -7.623) 9.413 9.798 ( -5.241 -1.938 -0.448) 5.605 9.831 ( -0.810 -3.905 0.660) 4.042 ======================= Grid point 197 (67/85) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.140 0.195 4.430) 4.437 1.489 ( 1.914 0.965 6.118) 6.483 1.688 ( -3.745 0.223 -0.530) 3.789 1.829 ( -15.685 -6.807 5.324) 17.908 1.943 ( -0.263 -3.844 -3.381) 5.126 1.950 ( 3.155 4.389 6.520) 8.469 2.564 ( 12.829 4.826 -15.011) 20.328 2.771 ( 4.304 -15.411 -16.157) 22.740 3.563 ( -9.346 3.044 -9.031) 13.348 3.660 ( 4.485 0.266 3.609) 5.763 3.916 ( -6.358 8.103 2.481) 10.595 4.148 ( 7.613 -1.186 8.159) 11.222 4.503 ( -0.964 -4.689 5.165) 7.042 4.562 ( -1.184 -0.062 -0.552) 1.308 4.755 ( -3.829 3.075 5.400) 7.299 4.937 ( 1.244 2.241 1.278) 2.864 5.141 ( -3.457 0.872 -1.357) 3.814 5.290 ( 3.558 -0.759 2.810) 4.597 6.964 ( -2.653 1.146 -0.893) 3.025 7.131 ( 4.571 1.980 1.948) 5.348 7.166 ( -0.750 -0.533 -4.152) 4.253 7.302 ( 3.916 -0.397 -0.606) 3.982 7.795 ( -3.957 -2.934 4.785) 6.867 7.983 ( -9.281 -4.651 -0.996) 10.428 8.078 ( 0.098 -6.603 -4.726) 8.121 8.186 ( 3.638 -1.783 -1.423) 4.294 9.118 ( -1.137 4.658 -6.217) 7.851 9.170 ( 8.653 4.562 1.348) 9.874 9.693 ( -5.137 -1.196 -0.673) 5.317 9.796 ( 0.115 -3.088 0.754) 3.181 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -5.455 -4.646 0.205) 7.168 1.495 ( -9.465 -1.531 -1.034) 9.643 1.534 ( -6.810 -4.035 6.767) 10.414 1.710 ( 2.149 3.391 4.208) 5.816 1.944 ( 5.739 -0.927 -1.502) 6.004 2.175 ( 7.593 9.052 7.947) 14.239 2.559 ( 5.245 -12.655 -16.280) 21.276 2.812 ( 15.354 4.871 -15.242) 22.176 3.304 ( -19.046 0.199 -5.990) 19.967 3.503 ( -14.191 7.638 -7.310) 17.696 4.124 ( 11.597 1.244 8.143) 14.225 4.302 ( 6.002 -1.586 6.498) 8.987 4.467 ( -1.937 -5.065 6.042) 8.119 4.550 ( 0.844 -1.560 0.884) 1.982 4.718 ( -7.155 1.775 5.660) 9.294 4.978 ( 0.170 -0.461 3.798) 3.830 5.085 ( -2.679 1.946 -3.047) 4.500 5.337 ( 2.285 -2.393 1.718) 3.728 6.953 ( -0.781 3.566 -0.811) 3.740 7.087 ( -2.970 -2.489 -4.506) 5.943 7.214 ( 1.826 1.267 1.651) 2.769 7.376 ( 6.004 0.032 -2.763) 6.609 7.739 ( -4.556 -4.144 -0.327) 6.167 7.813 ( -2.253 0.089 2.700) 3.518 8.043 ( 1.400 -3.486 -1.034) 3.896 8.237 ( 5.326 -0.491 -2.825) 6.049 9.071 ( -4.611 4.839 -6.262) 9.159 9.372 ( 8.977 3.765 1.500) 9.850 9.604 ( -4.138 -0.381 -0.753) 4.223 9.788 ( 1.415 -1.945 0.739) 2.516 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.000 0.982 12.002) 12.042 1.472 ( -0.000 2.267 15.889) 16.050 1.721 ( 0.000 -1.278 -8.779) 8.871 1.808 ( -0.000 1.026 5.747) 5.838 2.057 ( -0.000 5.621 -3.981) 6.888 2.119 ( 0.000 -3.106 -12.910) 13.278 2.693 ( 0.000 -15.032 9.550) 17.809 2.982 ( -0.000 4.740 18.004) 18.617 3.047 ( 0.000 -22.831 -14.563) 27.080 3.500 ( 0.000 -2.632 13.171) 13.431 4.071 ( -0.000 6.564 -15.346) 16.691 4.307 ( -0.000 10.182 -8.142) 13.037 4.539 ( 0.000 -3.704 2.633) 4.544 4.620 ( -0.000 3.076 5.222) 6.061 4.653 ( -0.000 3.096 2.836) 4.199 4.873 ( -0.000 2.244 -4.267) 4.821 5.069 ( -0.000 1.836 1.994) 2.711 5.297 ( -0.000 6.112 -2.882) 6.757 6.965 ( 0.000 -0.504 2.329) 2.383 7.091 ( 0.000 -2.492 -0.389) 2.522 7.128 ( -0.000 6.394 0.480) 6.411 7.180 ( -0.000 1.835 -2.562) 3.151 8.070 ( 0.000 -9.027 1.334) 9.126 8.138 ( 0.000 -7.303 5.529) 9.160 8.191 ( 0.000 -10.399 3.920) 11.113 8.348 ( 0.000 -7.148 -4.589) 8.494 8.798 ( -0.000 4.547 2.462) 5.171 9.111 ( -0.000 7.975 -7.327) 10.830 9.840 ( 0.000 -5.820 0.307) 5.828 9.905 ( 0.000 -2.187 -0.560) 2.257 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 1.302 -0.400 8.477) 8.586 1.529 ( -3.898 1.061 9.988) 10.774 1.708 ( 3.012 0.763 -4.206) 5.229 1.859 ( -1.495 2.618 6.300) 6.984 1.973 ( -1.888 -1.754 -6.557) 7.045 2.148 ( 6.018 2.417 -9.102) 11.176 2.504 ( -11.442 -10.903 8.876) 18.126 2.729 ( -1.693 -21.187 -14.393) 25.670 3.229 ( 11.177 2.106 15.835) 19.497 3.601 ( 5.959 -4.192 9.472) 11.950 4.035 ( -1.633 6.948 -10.819) 12.961 4.288 ( -6.342 7.983 -8.836) 13.492 4.516 ( -0.539 -2.925 2.964) 4.199 4.644 ( -3.629 2.429 -0.958) 4.471 4.728 ( 2.687 3.559 6.191) 7.630 4.891 ( 2.225 2.564 -3.980) 5.231 5.130 ( 3.488 0.528 3.128) 4.715 5.303 ( -3.313 4.205 -2.112) 5.755 6.984 ( 2.332 -1.218 1.551) 3.054 7.058 ( -1.548 -1.343 0.598) 2.135 7.172 ( 0.956 2.396 -1.067) 2.792 7.214 ( 0.769 3.485 -0.832) 3.664 7.984 ( -3.637 -6.450 3.669) 8.264 8.040 ( -2.781 -8.388 1.337) 8.938 8.122 ( 0.280 -7.043 1.536) 7.214 8.252 ( -2.432 -6.718 -3.916) 8.148 8.896 ( 5.143 3.469 3.855) 7.304 9.147 ( 0.189 7.807 -6.813) 10.363 9.787 ( 0.385 -5.907 0.398) 5.933 9.851 ( -3.260 -2.290 -0.648) 4.037 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.836 -2.228 5.599) 6.300 1.518 ( -3.111 1.613 2.759) 4.460 1.742 ( -0.314 1.629 1.421) 2.184 1.835 ( 0.850 -1.837 -7.103) 7.386 1.982 ( -0.122 -0.439 9.743) 9.753 2.097 ( -11.088 -2.683 1.159) 11.467 2.374 ( 3.119 0.931 -4.857) 5.847 2.467 ( 3.003 -14.581 -11.890) 19.052 3.531 ( 13.275 -0.502 10.525) 16.948 3.665 ( -1.591 2.818 -2.387) 4.021 4.054 ( 4.390 -0.348 1.959) 4.820 4.154 ( -11.551 6.703 -7.017) 15.086 4.504 ( -0.190 -3.346 4.635) 5.720 4.585 ( -3.182 0.764 -3.945) 5.126 4.836 ( 1.620 2.852 5.837) 6.696 4.925 ( 1.455 2.695 -3.944) 4.993 5.202 ( 2.182 -1.480 3.786) 4.613 5.254 ( -3.325 1.293 -1.867) 4.027 7.025 ( -1.505 1.325 1.730) 2.649 7.050 ( 4.392 -0.331 -0.823) 4.480 7.196 ( -1.188 1.411 0.886) 2.046 7.230 ( 1.344 -0.439 -2.435) 2.816 7.868 ( -5.444 -5.519 6.260) 9.965 7.971 ( 1.521 -6.413 -3.262) 7.354 8.083 ( -8.127 -3.466 -1.586) 8.976 8.095 ( 2.533 -3.706 -1.668) 4.789 9.069 ( 8.531 2.921 4.556) 10.103 9.173 ( -1.220 7.781 -6.385) 10.139 9.751 ( 1.022 -4.866 0.684) 5.019 9.761 ( -4.636 -1.466 -0.568) 4.895 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -4.492 -1.127 0.975) 4.732 1.518 ( 1.063 -2.317 0.070) 2.550 1.699 ( -9.558 -2.229 1.017) 9.867 1.812 ( -1.702 -4.990 5.764) 7.812 1.849 ( -4.221 2.419 0.625) 4.905 2.099 ( 9.196 -6.389 -3.509) 11.735 2.380 ( 0.892 4.163 2.068) 4.734 2.538 ( 13.139 5.837 -12.293) 18.916 3.564 ( -12.553 7.163 -6.421) 15.815 3.701 ( -1.072 3.293 -1.691) 3.854 4.038 ( -0.584 0.743 2.178) 2.374 4.178 ( 9.381 -6.306 7.271) 13.440 4.493 ( -2.229 -2.495 2.312) 4.066 4.519 ( -0.081 -2.761 -0.540) 2.815 4.867 ( -4.887 2.345 2.832) 6.116 4.954 ( 2.880 -0.781 -0.327) 3.002 5.164 ( -5.176 1.975 -0.772) 5.593 5.264 ( 3.802 -3.956 1.057) 5.587 7.025 ( -2.517 4.980 0.820) 5.640 7.096 ( -0.654 0.158 -3.869) 3.927 7.186 ( 1.309 0.146 1.999) 2.394 7.255 ( 5.079 -2.574 -1.303) 5.841 7.790 ( -5.390 -3.214 0.771) 6.323 7.840 ( -2.242 -5.051 -1.443) 5.711 8.021 ( -1.011 0.719 3.333) 3.556 8.116 ( 5.106 -2.052 -3.465) 6.503 9.168 ( -3.828 7.878 -5.535) 10.361 9.270 ( 9.019 2.458 3.765) 10.078 9.671 ( -4.697 -0.185 -0.744) 4.760 9.738 ( 1.864 -3.619 0.647) 4.122 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.000 -1.826 5.632) 5.920 1.625 ( 0.000 -2.296 6.183) 6.595 1.661 ( -0.000 2.887 -4.160) 5.064 1.889 ( 0.000 -2.122 -5.317) 5.724 1.985 ( 0.000 -0.376 10.645) 10.651 2.083 ( -0.000 6.352 -9.155) 11.143 2.416 ( 0.000 -17.120 -8.269) 19.012 2.637 ( 0.000 -8.210 7.988) 11.455 3.232 ( 0.000 0.045 13.557) 13.557 3.543 ( 0.000 -9.161 11.836) 14.968 4.058 ( -0.000 10.318 -13.505) 16.995 4.341 ( -0.000 4.936 -8.523) 9.849 4.522 ( 0.000 -0.479 1.920) 1.978 4.707 ( -0.000 0.475 -0.551) 0.727 4.752 ( -0.000 2.962 0.341) 2.981 4.876 ( -0.000 3.330 -0.502) 3.368 5.112 ( 0.000 -0.318 1.052) 1.100 5.357 ( -0.000 3.379 -2.315) 4.096 6.949 ( 0.000 -2.475 0.425) 2.511 7.066 ( 0.000 -2.021 3.288) 3.859 7.168 ( -0.000 2.818 -2.807) 3.977 7.263 ( -0.000 4.191 1.393) 4.416 7.937 ( 0.000 -5.392 -1.397) 5.570 8.005 ( 0.000 -11.814 3.948) 12.456 8.099 ( 0.000 -3.456 2.383) 4.198 8.194 ( 0.000 -3.470 -1.653) 3.844 8.905 ( -0.000 1.943 4.902) 5.273 9.185 ( -0.000 8.508 -5.647) 10.212 9.724 ( 0.000 -6.304 0.276) 6.310 9.851 ( 0.000 -2.397 -0.602) 2.471 ======================= Grid point 215 (74/85) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.195 -2.181 3.284) 4.119 1.576 ( -2.448 -2.179 -1.507) 3.607 1.698 ( 3.126 -0.062 -2.017) 3.720 1.845 ( -1.914 0.033 0.913) 2.121 1.952 ( 0.122 -13.743 -1.385) 13.813 2.117 ( 2.524 6.267 -9.755) 11.866 2.341 ( 0.323 3.504 5.777) 6.764 2.515 ( -12.541 -3.245 11.132) 17.080 3.381 ( 9.634 -3.545 10.164) 14.446 3.591 ( 8.246 -8.696 8.311) 14.584 4.057 ( -2.355 8.577 -9.936) 13.335 4.299 ( -4.583 4.843 -7.907) 10.343 4.518 ( -1.480 -0.608 2.423) 2.903 4.624 ( -4.678 -0.989 -5.658) 7.407 4.814 ( 4.388 -0.276 -0.199) 4.401 4.928 ( 0.709 4.281 0.590) 4.379 5.131 ( 3.131 -2.888 0.466) 4.285 5.337 ( -3.686 1.970 -1.980) 4.625 6.957 ( 3.419 -1.735 0.017) 3.835 7.073 ( -0.080 -0.957 4.339) 4.444 7.183 ( 0.277 2.410 -2.218) 3.287 7.285 ( -2.570 2.911 1.158) 4.053 7.872 ( -0.485 -7.087 -2.068) 7.399 7.914 ( -1.224 -7.628 3.517) 8.489 8.050 ( -2.225 -1.298 -0.293) 2.592 8.159 ( -3.273 -0.138 0.894) 3.396 8.999 ( 5.741 1.072 5.810) 8.238 9.233 ( -0.562 8.901 -4.645) 10.056 9.682 ( 1.402 -5.427 0.608) 5.638 9.806 ( -2.620 -1.463 -0.444) 3.033 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 -2.793 2.960) 4.070 1.534 ( 0.000 -5.304 -2.882) 6.036 1.678 ( -0.000 2.954 -2.920) 4.154 1.713 ( 0.000 -17.639 -7.139) 19.029 1.925 ( -0.000 2.173 2.792) 3.538 2.104 ( -0.000 8.633 -9.381) 12.749 2.501 ( -0.000 10.353 16.609) 19.572 2.711 ( -0.000 1.257 14.534) 14.588 3.300 ( 0.000 -7.692 8.098) 11.169 3.432 ( 0.000 -14.545 7.847) 16.527 4.117 ( -0.000 11.552 -10.920) 15.896 4.324 ( -0.000 3.314 -5.566) 6.478 4.549 ( -0.000 1.385 -0.482) 1.466 4.617 ( 0.000 -3.780 -6.507) 7.525 4.730 ( 0.000 -2.534 -4.804) 5.431 4.971 ( -0.000 3.810 1.024) 3.945 5.073 ( 0.000 -3.365 -0.260) 3.375 5.370 ( -0.000 1.294 -2.392) 2.720 6.917 ( 0.000 -0.689 0.636) 0.938 7.087 ( 0.000 -2.183 5.698) 6.102 7.199 ( -0.000 2.934 -2.137) 3.630 7.347 ( -0.000 3.377 2.113) 3.983 7.819 ( 0.000 -2.416 -4.295) 4.928 7.841 ( 0.000 -9.393 2.145) 9.634 8.082 ( 0.000 -1.296 1.805) 2.222 8.208 ( -0.000 2.978 3.025) 4.245 8.987 ( 0.000 -0.670 6.250) 6.286 9.302 ( -0.000 9.477 -2.826) 9.890 9.624 ( 0.000 -4.693 0.707) 4.745 9.814 ( 0.000 -0.711 -0.391) 0.811 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.000 -0.000 19.871) 19.871 1.222 ( 0.000 -0.000 19.871) 19.871 1.813 ( -0.000 0.000 -1.004) 1.004 1.828 ( 0.000 -0.000 9.910) 9.910 2.095 ( 0.000 0.000 -11.563) 11.563 2.095 ( -0.000 0.000 -11.563) 11.563 2.745 ( 0.000 -0.000 16.474) 16.474 3.204 ( 0.000 -0.000 12.677) 12.677 3.204 ( 0.000 -0.000 12.677) 12.677 3.863 ( 0.000 0.000 -8.478) 8.478 3.863 ( -0.000 0.000 -8.478) 8.478 4.072 ( -0.000 0.000 -19.977) 19.977 4.532 ( 0.000 -0.000 4.345) 4.345 4.532 ( 0.000 -0.000 4.345) 4.345 4.795 ( 0.000 0.000 -2.363) 2.363 4.795 ( -0.000 0.000 -2.363) 2.363 5.013 ( -0.000 0.000 -0.982) 0.982 5.083 ( -0.000 0.000 -4.304) 4.304 6.938 ( 0.000 -0.000 3.887) 3.887 6.938 ( 0.000 -0.000 3.887) 3.887 7.159 ( 0.000 0.000 -3.150) 3.150 7.159 ( -0.000 0.000 -3.150) 3.150 8.338 ( 0.000 -0.000 11.592) 11.592 8.345 ( 0.000 -0.000 4.635) 4.635 8.345 ( 0.000 -0.000 4.635) 4.635 8.603 ( 0.000 0.000 -3.842) 3.842 8.603 ( -0.000 0.000 -3.842) 3.842 8.933 ( -0.000 0.000 -8.943) 8.943 9.949 ( 0.000 -0.000 0.626) 0.626 9.954 ( 0.000 -0.000 0.672) 0.672 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -0.706 -0.407 15.891) 15.912 1.414 ( 2.414 1.394 18.910) 19.115 1.797 ( -1.137 -0.657 1.045) 1.679 1.882 ( 2.611 1.508 -0.783) 3.115 1.893 ( -5.325 -3.075 -10.762) 12.395 2.153 ( 5.474 3.160 -10.822) 12.532 2.861 ( -7.319 -4.226 17.466) 19.403 3.010 ( -5.136 -2.965 14.010) 15.214 3.515 ( 8.734 5.043 11.686) 15.436 3.558 ( -10.217 -5.899 -10.955) 16.099 3.930 ( 0.461 0.266 -15.808) 15.817 4.014 ( 4.696 2.712 -11.090) 12.345 4.546 ( -0.700 -0.404 3.736) 3.823 4.580 ( 1.002 0.578 5.697) 5.813 4.759 ( -0.744 -0.430 -2.347) 2.499 4.775 ( 0.345 0.199 -2.399) 2.432 5.049 ( 3.833 2.213 0.563) 4.461 5.124 ( 3.703 2.138 -3.881) 5.774 6.970 ( 0.758 0.438 4.308) 4.396 7.002 ( 3.190 1.842 2.446) 4.422 7.118 ( -1.211 -0.699 -2.967) 3.280 7.168 ( 1.972 1.138 -3.080) 3.830 8.221 ( -9.537 -5.506 5.330) 12.234 8.332 ( -4.887 -2.821 3.272) 6.523 8.333 ( -5.469 -3.158 4.500) 7.754 8.538 ( -4.315 -2.491 -3.917) 6.338 8.676 ( 7.590 4.382 1.395) 8.875 8.953 ( 5.239 3.025 -8.527) 10.455 9.926 ( -2.600 -1.501 0.279) 3.015 9.934 ( -1.967 -1.135 0.484) 2.322 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.558 0.322 9.686) 9.707 1.527 ( -1.378 -0.796 15.575) 15.656 1.747 ( -2.087 -1.205 -8.585) 8.917 1.810 ( 0.470 0.271 5.815) 5.841 1.927 ( 2.777 1.603 -6.393) 7.152 2.208 ( 5.778 3.336 -11.822) 13.575 2.567 ( -19.422 -11.213 10.298) 24.678 3.085 ( -4.529 -2.615 -4.902) 7.168 3.443 ( 6.354 3.668 10.609) 12.899 3.620 ( -1.175 -0.678 -8.684) 8.789 3.908 ( 0.228 0.132 -2.559) 2.573 4.017 ( 3.254 1.878 -3.337) 5.025 4.547 ( -0.580 -0.335 1.404) 1.556 4.627 ( -0.126 -0.073 5.503) 5.505 4.736 ( -0.365 -0.210 -0.647) 0.772 4.809 ( 3.523 2.034 -1.185) 4.237 5.154 ( 0.781 0.451 -2.790) 2.933 5.172 ( 5.570 3.216 3.186) 7.177 7.027 ( 2.107 1.217 4.208) 4.861 7.033 ( -2.005 -1.158 -1.584) 2.806 7.111 ( 2.534 1.463 -1.144) 3.141 7.212 ( 3.392 1.959 -1.823) 4.321 8.033 ( -9.413 -5.434 3.635) 11.460 8.215 ( -6.138 -3.544 1.265) 7.199 8.239 ( -3.994 -2.306 1.568) 4.871 8.370 ( -8.443 -4.875 -5.421) 11.155 8.879 ( 8.843 5.106 3.787) 10.891 9.008 ( 3.908 2.256 -7.896) 9.095 9.842 ( -4.875 -2.815 -0.099) 5.631 9.886 ( -2.448 -1.413 0.516) 2.873 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 1.671 0.965 4.552) 4.944 1.564 ( -2.292 -1.323 9.781) 10.133 1.671 ( -1.103 -0.637 -4.555) 4.730 1.909 ( -1.211 -0.699 -4.350) 4.569 1.913 ( 4.567 2.637 8.881) 10.328 2.097 ( -15.739 -9.087 1.456) 18.232 2.385 ( 6.024 3.478 -9.144) 11.489 2.869 ( -5.653 -3.264 -15.490) 16.810 3.476 ( -4.286 -2.474 -12.580) 13.518 3.742 ( -9.563 -5.521 -9.181) 14.360 3.780 ( 12.547 7.244 16.305) 21.812 4.178 ( 5.977 3.451 8.784) 11.171 4.541 ( -0.197 -0.114 -0.192) 0.298 4.638 ( -1.932 -1.115 5.588) 6.017 4.735 ( -0.414 -0.239 2.139) 2.191 4.892 ( 4.122 2.380 -0.439) 4.780 5.129 ( -1.671 -0.965 -1.415) 2.393 5.299 ( 3.665 2.116 3.744) 5.650 6.963 ( -2.814 -1.625 -1.213) 3.469 7.112 ( 3.394 1.960 3.278) 5.109 7.136 ( 0.588 0.339 -4.179) 4.234 7.283 ( 3.464 2.000 -0.575) 4.041 7.882 ( -6.152 -3.552 4.073) 8.188 8.073 ( -9.238 -5.334 -1.614) 10.789 8.152 ( -5.183 -2.992 -4.836) 7.695 8.193 ( -0.321 -0.185 -0.972) 1.040 9.020 ( 1.469 0.848 -7.320) 7.514 9.096 ( 8.741 5.047 3.801) 10.786 9.728 ( -5.109 -2.950 -0.303) 5.907 9.840 ( -1.936 -1.118 0.555) 2.303 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 0.000 -0.224 15.279) 15.281 1.526 ( -0.000 3.089 17.642) 17.910 1.755 ( 0.000 -7.555 -8.287) 11.214 1.816 ( -0.000 0.799 2.739) 2.853 1.952 ( -0.000 3.194 -5.298) 6.186 2.036 ( -0.000 2.907 -14.048) 14.346 3.039 ( -0.000 2.568 23.683) 23.822 3.061 ( 0.000 -16.641 11.318) 20.125 3.393 ( 0.000 -21.600 -12.721) 25.068 3.557 ( -0.000 5.736 13.523) 14.690 3.851 ( -0.000 4.504 -20.843) 21.325 4.018 ( -0.000 14.101 -9.842) 17.196 4.598 ( -0.000 0.721 5.346) 5.395 4.609 ( -0.000 1.355 5.427) 5.594 4.675 ( 0.000 -5.197 -2.050) 5.587 4.797 ( -0.000 2.697 -4.564) 5.301 5.035 ( -0.000 2.568 0.845) 2.703 5.131 ( -0.000 8.006 -3.783) 8.855 6.988 ( 0.000 -0.037 3.711) 3.712 7.032 ( -0.000 4.352 3.517) 5.595 7.108 ( 0.000 -0.467 -2.703) 2.743 7.133 ( -0.000 1.066 -3.879) 4.023 8.273 ( 0.000 -10.184 2.907) 10.591 8.317 ( 0.000 -8.066 5.545) 9.788 8.393 ( 0.000 -6.621 4.499) 8.005 8.457 ( 0.000 -6.913 -4.653) 8.333 8.699 ( -0.000 7.760 2.670) 8.206 8.909 ( -0.000 7.762 -8.626) 11.604 9.929 ( 0.000 -3.294 0.235) 3.302 9.939 ( 0.000 -1.551 0.084) 1.553 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -2.535 0.798 10.753) 11.076 1.605 ( -1.092 -3.953 5.079) 6.528 1.696 ( 2.307 -0.636 1.016) 2.600 1.844 ( -1.586 1.465 0.917) 2.346 1.907 ( -0.810 4.186 -3.027) 5.228 2.055 ( 6.259 1.552 -11.677) 13.339 2.817 ( -15.759 -14.307 11.939) 24.405 3.037 ( -5.080 -17.641 -10.227) 21.015 3.331 ( 11.784 -2.642 17.164) 20.987 3.622 ( -3.945 3.680 -7.114) 8.928 3.891 ( 9.307 4.058 0.670) 10.175 4.041 ( -4.933 11.164 -10.238) 15.931 4.585 ( -1.929 -0.929 3.191) 3.843 4.628 ( -0.719 -2.628 -0.985) 2.897 4.705 ( 3.212 2.351 5.332) 6.654 4.805 ( 1.092 3.579 -4.926) 6.186 5.119 ( 5.026 2.670 3.000) 6.433 5.178 ( -0.691 6.527 -3.356) 7.372 7.018 ( 1.528 -0.751 3.040) 3.485 7.061 ( -2.137 0.374 -1.585) 2.687 7.110 ( 0.677 3.896 1.622) 4.275 7.156 ( 3.276 1.623 -2.899) 4.666 8.147 ( -7.261 -7.599 3.757) 11.162 8.190 ( -2.732 -9.198 -0.615) 9.615 8.305 ( -4.154 -7.220 3.399) 8.996 8.371 ( -2.316 -7.902 -3.966) 9.140 8.835 ( 5.465 5.835 5.169) 9.520 8.957 ( 1.991 7.238 -7.629) 10.703 9.886 ( -0.954 -4.053 0.272) 4.173 9.891 ( -3.179 -2.402 -0.257) 3.993 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -2.317 1.888 4.129) 5.097 1.575 ( 1.796 -3.916 0.393) 4.326 1.718 ( -3.910 2.235 3.331) 5.602 1.829 ( 3.580 -2.137 -4.491) 6.128 1.975 ( 0.280 5.116 8.300) 9.754 2.096 ( 4.262 1.018 -11.480) 12.288 2.479 ( -17.192 -10.325 10.301) 22.545 2.726 ( -1.732 -17.825 -13.197) 22.246 3.508 ( -6.274 6.317 -13.559) 16.220 3.617 ( 10.887 -2.135 10.694) 15.410 3.955 ( -8.437 9.802 -4.751) 13.778 4.118 ( 9.951 -0.377 8.713) 13.232 4.555 ( -2.261 0.126 -0.836) 2.414 4.608 ( 2.229 -4.628 2.445) 5.690 4.794 ( -0.287 4.407 2.517) 5.083 4.847 ( 3.611 3.035 -2.591) 5.381 5.174 ( -3.046 3.711 -1.405) 5.002 5.254 ( 5.628 0.434 2.906) 6.349 7.005 ( -3.428 0.488 -0.832) 3.562 7.065 ( 3.317 -1.137 0.530) 3.546 7.151 ( -1.048 3.311 0.756) 3.554 7.222 ( 4.545 0.776 -1.454) 4.835 7.982 ( -7.537 -3.913 3.395) 9.146 8.088 ( 0.401 -7.800 -2.116) 8.091 8.165 ( -9.216 -6.769 -4.152) 12.166 8.203 ( -2.395 -5.733 1.273) 6.343 8.996 ( 0.429 5.977 -6.575) 8.896 9.031 ( 7.868 4.433 5.339) 10.490 9.792 ( -5.347 -2.218 -0.265) 5.795 9.840 ( -0.492 -3.922 0.490) 3.983 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.000 -3.897 -0.523) 3.932 1.602 ( -0.000 1.361 2.162) 2.554 1.699 ( 0.000 -1.791 5.199) 5.498 1.873 ( -0.000 0.229 -7.176) 7.180 1.939 ( -0.000 3.535 -7.612) 8.393 1.984 ( -0.000 5.356 9.866) 11.226 2.781 ( 0.000 -25.008 -12.026) 27.749 2.901 ( 0.000 -13.487 10.574) 17.138 3.334 ( 0.000 -0.286 19.001) 19.004 3.741 ( 0.000 -3.139 12.511) 12.898 3.754 ( -0.000 10.577 -18.717) 21.499 4.133 ( -0.000 10.645 -10.054) 14.642 4.564 ( 0.000 -2.971 -0.043) 2.971 4.691 ( -0.000 1.021 0.834) 1.319 4.705 ( -0.000 2.585 2.566) 3.642 4.797 ( -0.000 3.889 -2.285) 4.511 5.109 ( -0.000 1.940 2.249) 2.970 5.236 ( -0.000 7.167 -3.600) 8.021 7.004 ( 0.000 -2.254 1.828) 2.903 7.093 ( -0.000 0.552 0.608) 0.821 7.101 ( -0.000 1.918 -3.607) 4.085 7.175 ( -0.000 5.483 1.882) 5.797 8.079 ( 0.000 -10.261 -0.898) 10.300 8.213 ( 0.000 -7.040 1.933) 7.300 8.269 ( 0.000 -11.649 5.117) 12.723 8.275 ( 0.000 -6.406 -2.974) 7.063 8.877 ( -0.000 4.762 6.060) 7.707 8.979 ( -0.000 9.224 -6.721) 11.413 9.841 ( 0.000 -5.797 -0.016) 5.797 9.895 ( 0.000 -2.572 -0.509) 2.622 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 0.000 -0.000 17.384) 17.384 1.564 ( 0.000 -0.000 17.384) 17.384 1.818 ( 0.000 -0.000 1.617) 1.617 1.857 ( 0.000 0.000 -14.505) 14.505 1.857 ( -0.000 0.000 -14.505) 14.505 1.863 ( -0.000 0.000 -2.437) 2.437 3.174 ( 0.000 -0.000 26.895) 26.895 3.442 ( 0.000 -0.000 13.064) 13.064 3.442 ( -0.000 -0.000 13.064) 13.064 3.658 ( -0.000 0.000 -24.974) 24.974 3.673 ( 0.000 0.000 -11.819) 11.819 3.673 ( -0.000 0.000 -11.819) 11.819 4.629 ( 0.000 -0.000 5.760) 5.760 4.629 ( 0.000 -0.000 5.760) 5.760 4.728 ( -0.000 0.000 -4.742) 4.742 4.728 ( -0.000 0.000 -4.742) 4.742 5.003 ( 0.000 -0.000 0.107) 0.107 5.023 ( -0.000 0.000 -2.148) 2.148 7.015 ( 0.000 -0.000 4.354) 4.354 7.015 ( 0.000 -0.000 4.354) 4.354 7.093 ( -0.000 0.000 -4.048) 4.048 7.093 ( -0.000 0.000 -4.048) 4.048 8.434 ( 0.000 -0.000 5.032) 5.032 8.434 ( 0.000 -0.000 5.032) 5.032 8.525 ( 0.000 0.000 -4.685) 4.685 8.525 ( -0.000 0.000 -4.685) 4.685 8.552 ( 0.000 -0.000 11.498) 11.498 8.754 ( -0.000 0.000 -10.499) 10.499 9.959 ( 0.000 -0.000 0.380) 0.380 9.961 ( 0.000 -0.000 0.095) 0.095 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -4.775 -2.757 12.478) 13.642 1.674 ( -3.045 -1.758 -12.809) 13.283 1.735 ( -0.024 -0.014 12.302) 12.302 1.798 ( 2.027 1.170 -4.607) 5.167 1.851 ( 1.505 0.869 4.641) 4.955 1.935 ( 5.621 3.245 -10.753) 12.561 3.148 ( -18.223 -10.521 13.530) 25.016 3.240 ( -12.882 -7.437 -2.162) 15.031 3.472 ( -1.038 -0.599 -20.667) 20.702 3.479 ( 3.806 2.197 13.644) 14.334 3.788 ( 5.879 3.394 -6.991) 9.745 3.836 ( 11.982 6.918 3.800) 14.348 4.618 ( -2.937 -1.696 3.625) 4.964 4.684 ( 0.087 0.051 2.826) 2.828 4.695 ( 0.605 0.349 -4.516) 4.569 4.716 ( 2.458 1.419 -1.350) 3.143 5.065 ( 3.450 1.992 -2.474) 4.689 5.074 ( 5.762 3.327 2.290) 7.037 7.046 ( -0.454 -0.262 0.125) 0.539 7.052 ( 0.711 0.411 4.371) 4.447 7.065 ( 1.026 0.592 -0.756) 1.405 7.104 ( 2.939 1.697 -3.652) 4.985 8.295 ( -10.911 -6.299 1.677) 12.710 8.371 ( -7.121 -4.112 0.253) 8.227 8.385 ( -5.681 -3.280 2.507) 7.023 8.462 ( -4.527 -2.614 -3.966) 6.561 8.759 ( 8.168 4.716 7.157) 11.839 8.800 ( 6.478 3.740 -7.705) 10.738 9.930 ( -2.856 -1.649 0.130) 3.300 9.939 ( -1.813 -1.046 0.091) 2.095 =================== 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 3/21870 10.0 1551.517 1551.517 2285.821 0.000 -0.000 -0.000 3/21870 20.0 249.501 249.501 358.461 0.000 -0.000 -0.000 3/21870 30.0 102.926 102.926 142.435 0.000 -0.000 -0.000 3/21870 40.0 57.315 57.315 77.326 0.000 -0.000 -0.000 3/21870 50.0 37.782 37.782 50.256 0.000 -0.000 -0.000 3/21870 60.0 27.570 27.570 36.382 0.000 -0.000 -0.000 3/21870 70.0 21.474 21.474 28.204 0.000 -0.000 -0.000 3/21870 80.0 17.491 17.491 22.904 0.000 -0.000 -0.000 3/21870 90.0 14.716 14.716 19.230 0.000 -0.000 -0.000 3/21870 100.0 12.688 12.688 16.552 0.000 -0.000 -0.000 3/21870 110.0 11.147 11.147 14.523 0.000 -0.000 -0.000 3/21870 120.0 9.942 9.942 12.938 0.000 -0.000 -0.000 3/21870 130.0 8.975 8.975 11.668 0.000 -0.000 -0.000 3/21870 140.0 8.182 8.182 10.628 0.000 -0.000 -0.000 3/21870 150.0 7.521 7.521 9.762 0.000 -0.000 -0.000 3/21870 160.0 6.961 6.961 9.029 0.000 -0.000 -0.000 3/21870 170.0 6.482 6.482 8.401 0.000 -0.000 -0.000 3/21870 180.0 6.066 6.066 7.858 0.000 -0.000 -0.000 3/21870 190.0 5.701 5.701 7.382 0.000 -0.000 -0.000 3/21870 200.0 5.379 5.379 6.962 0.000 -0.000 -0.000 3/21870 210.0 5.093 5.093 6.589 0.000 -0.000 -0.000 3/21870 220.0 4.837 4.837 6.255 0.000 -0.000 -0.000 3/21870 230.0 4.605 4.605 5.954 0.000 -0.000 -0.000 3/21870 240.0 4.396 4.396 5.681 0.000 -0.000 -0.000 3/21870 250.0 4.205 4.205 5.433 0.000 -0.000 -0.000 3/21870 260.0 4.031 4.031 5.206 0.000 -0.000 -0.000 3/21870 270.0 3.870 3.870 4.998 0.000 -0.000 -0.000 3/21870 280.0 3.723 3.723 4.806 0.000 -0.000 -0.000 3/21870 290.0 3.586 3.586 4.629 0.000 -0.000 -0.000 3/21870 300.0 3.460 3.460 4.465 0.000 -0.000 -0.000 3/21870 310.0 3.342 3.342 4.312 0.000 -0.000 -0.000 3/21870 320.0 3.232 3.232 4.169 0.000 -0.000 -0.000 3/21870 330.0 3.129 3.129 4.036 0.000 -0.000 -0.000 3/21870 340.0 3.033 3.033 3.911 0.000 -0.000 -0.000 3/21870 350.0 2.942 2.942 3.794 0.000 -0.000 -0.000 3/21870 360.0 2.857 2.857 3.684 0.000 -0.000 -0.000 3/21870 370.0 2.777 2.777 3.580 0.000 -0.000 -0.000 3/21870 380.0 2.701 2.701 3.482 0.000 -0.000 -0.000 3/21870 390.0 2.629 2.629 3.389 0.000 -0.000 -0.000 3/21870 400.0 2.561 2.561 3.301 0.000 -0.000 -0.000 3/21870 410.0 2.497 2.497 3.218 0.000 -0.000 -0.000 3/21870 420.0 2.436 2.436 3.139 0.000 -0.000 -0.000 3/21870 430.0 2.377 2.377 3.064 0.000 -0.000 -0.000 3/21870 440.0 2.322 2.322 2.992 0.000 -0.000 -0.000 3/21870 450.0 2.269 2.269 2.923 0.000 -0.000 -0.000 3/21870 460.0 2.218 2.218 2.858 0.000 -0.000 -0.000 3/21870 470.0 2.170 2.170 2.796 0.000 -0.000 -0.000 3/21870 480.0 2.124 2.124 2.736 0.000 -0.000 -0.000 3/21870 490.0 2.079 2.079 2.679 0.000 -0.000 -0.000 3/21870 500.0 2.037 2.037 2.624 0.000 -0.000 -0.000 3/21870 510.0 1.996 1.996 2.571 0.000 -0.000 -0.000 3/21870 520.0 1.957 1.957 2.521 0.000 -0.000 -0.000 3/21870 530.0 1.919 1.919 2.472 0.000 -0.000 -0.000 3/21870 540.0 1.883 1.883 2.425 0.000 -0.000 -0.000 3/21870 550.0 1.848 1.848 2.380 0.000 -0.000 -0.000 3/21870 560.0 1.815 1.815 2.337 0.000 -0.000 -0.000 3/21870 570.0 1.782 1.782 2.295 0.000 -0.000 -0.000 3/21870 580.0 1.751 1.751 2.255 0.000 -0.000 -0.000 3/21870 590.0 1.721 1.721 2.216 0.000 -0.000 -0.000 3/21870 600.0 1.692 1.692 2.179 0.000 -0.000 -0.000 3/21870 610.0 1.664 1.664 2.142 0.000 -0.000 -0.000 3/21870 620.0 1.637 1.637 2.107 0.000 -0.000 -0.000 3/21870 630.0 1.610 1.610 2.073 0.000 -0.000 -0.000 3/21870 640.0 1.585 1.585 2.040 0.000 -0.000 -0.000 3/21870 650.0 1.560 1.560 2.009 0.000 -0.000 -0.000 3/21870 660.0 1.536 1.536 1.978 0.000 -0.000 -0.000 3/21870 670.0 1.513 1.513 1.948 0.000 -0.000 -0.000 3/21870 680.0 1.491 1.491 1.919 0.000 -0.000 -0.000 3/21870 690.0 1.469 1.469 1.891 0.000 -0.000 -0.000 3/21870 700.0 1.448 1.448 1.863 0.000 -0.000 -0.000 3/21870 710.0 1.427 1.427 1.837 0.000 -0.000 -0.000 3/21870 720.0 1.407 1.407 1.811 0.000 -0.000 -0.000 3/21870 730.0 1.387 1.387 1.786 0.000 -0.000 -0.000 3/21870 740.0 1.369 1.369 1.761 0.000 -0.000 -0.000 3/21870 750.0 1.350 1.350 1.738 0.000 -0.000 -0.000 3/21870 760.0 1.332 1.332 1.715 0.000 -0.000 -0.000 3/21870 770.0 1.315 1.315 1.692 0.000 -0.000 -0.000 3/21870 780.0 1.298 1.298 1.670 0.000 -0.000 -0.000 3/21870 790.0 1.281 1.281 1.649 0.000 -0.000 -0.000 3/21870 800.0 1.265 1.265 1.628 0.000 -0.000 -0.000 3/21870 810.0 1.249 1.249 1.608 0.000 -0.000 -0.000 3/21870 820.0 1.234 1.234 1.588 0.000 -0.000 -0.000 3/21870 830.0 1.219 1.219 1.569 0.000 -0.000 -0.000 3/21870 840.0 1.204 1.204 1.550 0.000 -0.000 -0.000 3/21870 850.0 1.190 1.190 1.532 0.000 -0.000 -0.000 3/21870 860.0 1.176 1.176 1.514 0.000 -0.000 -0.000 3/21870 870.0 1.163 1.163 1.496 0.000 -0.000 -0.000 3/21870 880.0 1.149 1.149 1.479 0.000 -0.000 -0.000 3/21870 890.0 1.136 1.136 1.462 0.000 -0.000 -0.000 3/21870 900.0 1.124 1.124 1.446 0.000 -0.000 -0.000 3/21870 910.0 1.111 1.111 1.430 0.000 -0.000 -0.000 3/21870 920.0 1.099 1.099 1.414 0.000 -0.000 -0.000 3/21870 930.0 1.087 1.087 1.399 0.000 -0.000 -0.000 3/21870 940.0 1.075 1.075 1.384 0.000 -0.000 -0.000 3/21870 950.0 1.064 1.064 1.369 0.000 -0.000 -0.000 3/21870 960.0 1.053 1.053 1.355 0.000 -0.000 -0.000 3/21870 970.0 1.042 1.042 1.341 0.000 -0.000 -0.000 3/21870 980.0 1.031 1.031 1.327 0.000 -0.000 -0.000 3/21870 990.0 1.021 1.021 1.314 0.000 -0.000 -0.000 3/21870 1000.0 1.011 1.011 1.300 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:42:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|