----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:35:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.964234068967986 1.711401337659723 5.189388199999994 b -2.964234068967980 1.711401337659723 5.189388199999994 c 0.000000000000003 -3.422802675319451 5.189388199999994 Atomic positions (fractional): *1 Rh 0.35078596430728 0.35078596430728 0.35078596430728 102.906 2 Rh 0.14921403569272 0.14921403569272 0.14921403569272 102.906 3 Rh 0.85078596430728 0.85078596430728 0.85078596430728 102.906 4 Rh 0.64921403569272 0.64921403569272 0.64921403569272 102.906 *5 S 0.45057612813180 0.04942387186820 0.75000000000000 32.065 6 S 0.75000000000000 0.45057612813180 0.04942387186820 32.065 7 S 0.04942387186820 0.75000000000000 0.45057612813180 32.065 8 S 0.95057612813180 0.25000000000000 0.54942387186820 32.065 9 S 0.25000000000000 0.54942387186820 0.95057612813180 32.065 10 S 0.54942387186820 0.95057612813180 0.25000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.928468137935967 0.000000000000000 0.000000000000000 b -2.964234068967984 5.134204012979175 0.000000000000000 c 0.000000000000000 0.000000000000000 15.568164599999999 Atomic positions (fractional): *1 Rh 0.33333333333333 0.66666666666667 0.01745263097395 102.906 > 1 2 Rh 0.00000000000000 0.00000000000000 0.14921403569272 102.906 > 2 3 Rh 0.66666666666667 0.33333333333333 0.18411929764061 102.906 > 3 4 Rh 0.33333333333333 0.66666666666667 0.31588070235939 102.906 > 4 5 Rh 0.00000000000000 0.00000000000000 0.35078596430728 102.906 > 1 6 Rh 0.66666666666667 0.33333333333333 0.48254736902605 102.906 > 2 7 Rh 0.33333333333333 0.66666666666667 0.51745263097395 102.906 > 3 8 Rh 0.00000000000000 0.00000000000000 0.64921403569272 102.906 > 4 9 Rh 0.66666666666667 0.33333333333333 0.68411929764061 102.906 > 1 10 Rh 0.33333333333333 0.66666666666667 0.81588070235939 102.906 > 2 11 Rh 0.00000000000000 0.00000000000000 0.85078596430728 102.906 > 3 12 Rh 0.66666666666667 0.33333333333333 0.98254736902605 102.906 > 4 *13 S 0.36724279479847 0.33333333333333 0.08333333333333 32.065 > 5 14 S 0.66666666666667 0.03390946146513 0.08333333333333 32.065 > 6 15 S 0.96609053853487 0.63275720520153 0.08333333333333 32.065 > 7 16 S 0.70057612813180 0.70057612813180 0.25000000000000 32.065 > 8 17 S 0.00000000000000 0.29942387186820 0.25000000000000 32.065 > 9 18 S 0.29942387186820 0.00000000000000 0.25000000000000 32.065 > 10 19 S 0.03390946146513 0.66666666666667 0.41666666666667 32.065 > 5 20 S 0.33333333333333 0.36724279479847 0.41666666666667 32.065 > 6 21 S 0.63275720520153 0.96609053853487 0.41666666666667 32.065 > 7 22 S 0.36724279479847 0.03390946146513 0.58333333333333 32.065 > 8 23 S 0.66666666666667 0.63275720520153 0.58333333333333 32.065 > 9 24 S 0.96609053853487 0.33333333333333 0.58333333333333 32.065 > 10 25 S 0.70057612813180 0.00000000000000 0.75000000000000 32.065 > 5 26 S 0.00000000000000 0.70057612813180 0.75000000000000 32.065 > 6 27 S 0.29942387186820 0.29942387186820 0.75000000000000 32.065 > 7 28 S 0.03390946146513 0.36724279479847 0.91666666666667 32.065 > 8 29 S 0.33333333333333 0.96609053853487 0.91666666666667 32.065 > 9 30 S 0.63275720520153 0.66666666666667 0.91666666666667 32.065 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.856936275871934 0.000000000000000 0.000000000000000 b -5.928468137935968 10.268408025958349 0.000000000000000 c 0.000000000000000 0.000000000000000 15.568164599999999 Atomic positions (fractional): *1 Rh 0.16666666666667 0.33333333333333 0.01745263097395 102.906 > 1 2 Rh 0.66666666666667 0.33333333333333 0.01745263097395 102.906 > 1 3 Rh 0.16666666666667 0.83333333333333 0.01745263097395 102.906 > 1 4 Rh 0.66666666666667 0.83333333333333 0.01745263097395 102.906 > 1 5 Rh 0.00000000000000 0.00000000000000 0.14921403569272 102.906 > 2 6 Rh 0.50000000000000 0.00000000000000 0.14921403569272 102.906 > 2 7 Rh 0.00000000000000 0.50000000000000 0.14921403569272 102.906 > 2 8 Rh 0.50000000000000 0.50000000000000 0.14921403569272 102.906 > 2 9 Rh 0.33333333333333 0.16666666666667 0.18411929764061 102.906 > 3 10 Rh 0.83333333333333 0.16666666666667 0.18411929764061 102.906 > 3 11 Rh 0.33333333333333 0.66666666666667 0.18411929764061 102.906 > 3 12 Rh 0.83333333333333 0.66666666666667 0.18411929764061 102.906 > 3 13 Rh 0.16666666666667 0.33333333333333 0.31588070235939 102.906 > 4 14 Rh 0.66666666666667 0.33333333333333 0.31588070235939 102.906 > 4 15 Rh 0.16666666666667 0.83333333333333 0.31588070235939 102.906 > 4 16 Rh 0.66666666666667 0.83333333333333 0.31588070235939 102.906 > 4 17 Rh 0.00000000000000 0.00000000000000 0.35078596430728 102.906 > 1 18 Rh 0.50000000000000 0.00000000000000 0.35078596430728 102.906 > 1 19 Rh 0.00000000000000 0.50000000000000 0.35078596430728 102.906 > 1 20 Rh 0.50000000000000 0.50000000000000 0.35078596430728 102.906 > 1 21 Rh 0.33333333333333 0.16666666666667 0.48254736902605 102.906 > 2 22 Rh 0.83333333333333 0.16666666666667 0.48254736902605 102.906 > 2 23 Rh 0.33333333333333 0.66666666666667 0.48254736902605 102.906 > 2 24 Rh 0.83333333333333 0.66666666666667 0.48254736902605 102.906 > 2 25 Rh 0.16666666666667 0.33333333333333 0.51745263097395 102.906 > 3 26 Rh 0.66666666666667 0.33333333333333 0.51745263097395 102.906 > 3 27 Rh 0.16666666666667 0.83333333333333 0.51745263097395 102.906 > 3 28 Rh 0.66666666666667 0.83333333333333 0.51745263097395 102.906 > 3 29 Rh 0.00000000000000 0.00000000000000 0.64921403569272 102.906 > 4 30 Rh 0.50000000000000 0.00000000000000 0.64921403569272 102.906 > 4 31 Rh 0.00000000000000 0.50000000000000 0.64921403569272 102.906 > 4 32 Rh 0.50000000000000 0.50000000000000 0.64921403569272 102.906 > 4 33 Rh 0.33333333333333 0.16666666666667 0.68411929764061 102.906 > 1 34 Rh 0.83333333333333 0.16666666666667 0.68411929764061 102.906 > 1 35 Rh 0.33333333333333 0.66666666666667 0.68411929764061 102.906 > 1 36 Rh 0.83333333333333 0.66666666666667 0.68411929764061 102.906 > 1 37 Rh 0.16666666666667 0.33333333333333 0.81588070235939 102.906 > 2 38 Rh 0.66666666666667 0.33333333333333 0.81588070235939 102.906 > 2 39 Rh 0.16666666666667 0.83333333333333 0.81588070235939 102.906 > 2 40 Rh 0.66666666666667 0.83333333333333 0.81588070235939 102.906 > 2 41 Rh 0.00000000000000 0.00000000000000 0.85078596430728 102.906 > 3 42 Rh 0.50000000000000 0.00000000000000 0.85078596430728 102.906 > 3 43 Rh 0.00000000000000 0.50000000000000 0.85078596430728 102.906 > 3 44 Rh 0.50000000000000 0.50000000000000 0.85078596430728 102.906 > 3 45 Rh 0.33333333333333 0.16666666666667 0.98254736902605 102.906 > 4 46 Rh 0.83333333333333 0.16666666666667 0.98254736902605 102.906 > 4 47 Rh 0.33333333333333 0.66666666666667 0.98254736902605 102.906 > 4 48 Rh 0.83333333333333 0.66666666666667 0.98254736902605 102.906 > 4 *49 S 0.18362139739923 0.16666666666667 0.08333333333333 32.065 > 5 50 S 0.68362139739923 0.16666666666667 0.08333333333333 32.065 > 5 51 S 0.18362139739923 0.66666666666667 0.08333333333333 32.065 > 5 52 S 0.68362139739923 0.66666666666667 0.08333333333333 32.065 > 5 53 S 0.33333333333333 0.01695473073257 0.08333333333333 32.065 > 6 54 S 0.83333333333333 0.01695473073257 0.08333333333333 32.065 > 6 55 S 0.33333333333333 0.51695473073257 0.08333333333333 32.065 > 6 56 S 0.83333333333333 0.51695473073257 0.08333333333333 32.065 > 6 57 S 0.48304526926743 0.31637860260077 0.08333333333333 32.065 > 7 58 S 0.98304526926743 0.31637860260077 0.08333333333333 32.065 > 7 59 S 0.48304526926743 0.81637860260077 0.08333333333333 32.065 > 7 60 S 0.98304526926743 0.81637860260077 0.08333333333333 32.065 > 7 61 S 0.35028806406590 0.35028806406590 0.25000000000000 32.065 > 8 62 S 0.85028806406590 0.35028806406590 0.25000000000000 32.065 > 8 63 S 0.35028806406590 0.85028806406590 0.25000000000000 32.065 > 8 64 S 0.85028806406590 0.85028806406590 0.25000000000000 32.065 > 8 65 S 0.00000000000000 0.14971193593410 0.25000000000000 32.065 > 9 66 S 0.50000000000000 0.14971193593410 0.25000000000000 32.065 > 9 67 S 0.00000000000000 0.64971193593410 0.25000000000000 32.065 > 9 68 S 0.50000000000000 0.64971193593410 0.25000000000000 32.065 > 9 69 S 0.14971193593410 0.00000000000000 0.25000000000000 32.065 > 10 70 S 0.64971193593410 0.00000000000000 0.25000000000000 32.065 > 10 71 S 0.14971193593410 0.50000000000000 0.25000000000000 32.065 > 10 72 S 0.64971193593410 0.50000000000000 0.25000000000000 32.065 > 10 73 S 0.01695473073257 0.33333333333333 0.41666666666667 32.065 > 5 74 S 0.51695473073257 0.33333333333333 0.41666666666667 32.065 > 5 75 S 0.01695473073257 0.83333333333333 0.41666666666667 32.065 > 5 76 S 0.51695473073257 0.83333333333333 0.41666666666667 32.065 > 5 77 S 0.16666666666667 0.18362139739923 0.41666666666667 32.065 > 6 78 S 0.66666666666667 0.18362139739923 0.41666666666667 32.065 > 6 79 S 0.16666666666667 0.68362139739923 0.41666666666667 32.065 > 6 80 S 0.66666666666667 0.68362139739923 0.41666666666667 32.065 > 6 81 S 0.31637860260077 0.48304526926743 0.41666666666667 32.065 > 7 82 S 0.81637860260077 0.48304526926743 0.41666666666667 32.065 > 7 83 S 0.31637860260077 0.98304526926743 0.41666666666667 32.065 > 7 84 S 0.81637860260077 0.98304526926743 0.41666666666667 32.065 > 7 85 S 0.18362139739923 0.01695473073257 0.58333333333333 32.065 > 8 86 S 0.68362139739923 0.01695473073257 0.58333333333333 32.065 > 8 87 S 0.18362139739923 0.51695473073257 0.58333333333333 32.065 > 8 88 S 0.68362139739923 0.51695473073257 0.58333333333333 32.065 > 8 89 S 0.33333333333333 0.31637860260077 0.58333333333333 32.065 > 9 90 S 0.83333333333333 0.31637860260077 0.58333333333333 32.065 > 9 91 S 0.33333333333333 0.81637860260077 0.58333333333333 32.065 > 9 92 S 0.83333333333333 0.81637860260077 0.58333333333333 32.065 > 9 93 S 0.48304526926743 0.16666666666667 0.58333333333333 32.065 > 10 94 S 0.98304526926743 0.16666666666667 0.58333333333333 32.065 > 10 95 S 0.48304526926743 0.66666666666667 0.58333333333333 32.065 > 10 96 S 0.98304526926743 0.66666666666667 0.58333333333333 32.065 > 10 97 S 0.35028806406590 0.00000000000000 0.75000000000000 32.065 > 5 98 S 0.85028806406590 0.00000000000000 0.75000000000000 32.065 > 5 99 S 0.35028806406590 0.50000000000000 0.75000000000000 32.065 > 5 100 S 0.85028806406590 0.50000000000000 0.75000000000000 32.065 > 5 101 S 0.00000000000000 0.35028806406590 0.75000000000000 32.065 > 6 102 S 0.50000000000000 0.35028806406590 0.75000000000000 32.065 > 6 103 S 0.00000000000000 0.85028806406590 0.75000000000000 32.065 > 6 104 S 0.50000000000000 0.85028806406590 0.75000000000000 32.065 > 6 105 S 0.14971193593410 0.14971193593410 0.75000000000000 32.065 > 7 106 S 0.64971193593410 0.14971193593410 0.75000000000000 32.065 > 7 107 S 0.14971193593410 0.64971193593410 0.75000000000000 32.065 > 7 108 S 0.64971193593410 0.64971193593410 0.75000000000000 32.065 > 7 109 S 0.01695473073257 0.18362139739923 0.91666666666667 32.065 > 8 110 S 0.51695473073257 0.18362139739923 0.91666666666667 32.065 > 8 111 S 0.01695473073257 0.68362139739923 0.91666666666667 32.065 > 8 112 S 0.51695473073257 0.68362139739923 0.91666666666667 32.065 > 8 113 S 0.16666666666667 0.48304526926743 0.91666666666667 32.065 > 9 114 S 0.66666666666667 0.48304526926743 0.91666666666667 32.065 > 9 115 S 0.16666666666667 0.98304526926743 0.91666666666667 32.065 > 9 116 S 0.66666666666667 0.98304526926743 0.91666666666667 32.065 > 9 117 S 0.31637860260077 0.33333333333333 0.91666666666667 32.065 > 10 118 S 0.81637860260077 0.33333333333333 0.91666666666667 32.065 > 10 119 S 0.31637860260077 0.83333333333333 0.91666666666667 32.065 > 10 120 S 0.81637860260077 0.83333333333333 0.91666666666667 32.065 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.7758966 0.0000000 0.0000000 0.0000000 23.7758966 0.0000000 0.0000000 0.0000000 23.9014638 -------------------------- Born effective charges -------------------------- 1 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 2 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 3 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 4 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 5 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 6 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 7 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 8 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 9 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 10 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 ---------------------------------------------------------------------------- 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: 0.436 Solver_block: 160 / 160 - Time: 0.302 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.755 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.964234068967986 1.711401337659723 5.189388199999994 b -2.964234068967980 1.711401337659723 5.189388199999994 c 0.000000000000003 -3.422802675319451 5.189388199999994 Atomic positions (fractional): 1 Rh 0.35078596430728 0.35078596430728 0.35078596430728 102.906 2 Rh 0.14921403569272 0.14921403569272 0.14921403569272 102.906 3 Rh 0.85078596430728 0.85078596430728 0.85078596430728 102.906 4 Rh 0.64921403569272 0.64921403569272 0.64921403569272 102.906 5 S 0.45057612813180 0.04942387186820 0.75000000000000 32.065 6 S 0.75000000000000 0.45057612813180 0.04942387186820 32.065 7 S 0.04942387186820 0.75000000000000 0.45057612813180 32.065 8 S 0.95057612813180 0.25000000000000 0.54942387186820 32.065 9 S 0.25000000000000 0.54942387186820 0.95057612813180 32.065 10 S 0.54942387186820 0.95057612813180 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.856936275871934 0.000000000000000 0.000000000000000 b -5.928468137935968 10.268408025958349 0.000000000000000 c 0.000000000000000 0.000000000000000 15.568164599999999 Atomic positions (fractional): 1 Rh 0.16666666666667 0.33333333333333 0.01745263097395 102.906 > 1 2 Rh 0.66666666666667 0.33333333333333 0.01745263097395 102.906 > 1 3 Rh 0.16666666666667 0.83333333333333 0.01745263097395 102.906 > 1 4 Rh 0.66666666666667 0.83333333333333 0.01745263097395 102.906 > 1 5 Rh 0.00000000000000 0.00000000000000 0.14921403569272 102.906 > 5 6 Rh 0.50000000000000 0.00000000000000 0.14921403569272 102.906 > 5 7 Rh 0.00000000000000 0.50000000000000 0.14921403569272 102.906 > 5 8 Rh 0.50000000000000 0.50000000000000 0.14921403569272 102.906 > 5 9 Rh 0.33333333333333 0.16666666666667 0.18411929764061 102.906 > 9 10 Rh 0.83333333333333 0.16666666666667 0.18411929764061 102.906 > 9 11 Rh 0.33333333333333 0.66666666666667 0.18411929764061 102.906 > 9 12 Rh 0.83333333333333 0.66666666666667 0.18411929764061 102.906 > 9 13 Rh 0.16666666666667 0.33333333333333 0.31588070235939 102.906 > 13 14 Rh 0.66666666666667 0.33333333333333 0.31588070235939 102.906 > 13 15 Rh 0.16666666666667 0.83333333333333 0.31588070235939 102.906 > 13 16 Rh 0.66666666666667 0.83333333333333 0.31588070235939 102.906 > 13 17 Rh 0.00000000000000 0.00000000000000 0.35078596430728 102.906 > 1 18 Rh 0.50000000000000 0.00000000000000 0.35078596430728 102.906 > 1 19 Rh 0.00000000000000 0.50000000000000 0.35078596430728 102.906 > 1 20 Rh 0.50000000000000 0.50000000000000 0.35078596430728 102.906 > 1 21 Rh 0.33333333333333 0.16666666666667 0.48254736902605 102.906 > 5 22 Rh 0.83333333333333 0.16666666666667 0.48254736902605 102.906 > 5 23 Rh 0.33333333333333 0.66666666666667 0.48254736902605 102.906 > 5 24 Rh 0.83333333333333 0.66666666666667 0.48254736902605 102.906 > 5 25 Rh 0.16666666666667 0.33333333333333 0.51745263097395 102.906 > 9 26 Rh 0.66666666666667 0.33333333333333 0.51745263097395 102.906 > 9 27 Rh 0.16666666666667 0.83333333333333 0.51745263097395 102.906 > 9 28 Rh 0.66666666666667 0.83333333333333 0.51745263097395 102.906 > 9 29 Rh 0.00000000000000 0.00000000000000 0.64921403569272 102.906 > 13 30 Rh 0.50000000000000 0.00000000000000 0.64921403569272 102.906 > 13 31 Rh 0.00000000000000 0.50000000000000 0.64921403569272 102.906 > 13 32 Rh 0.50000000000000 0.50000000000000 0.64921403569272 102.906 > 13 33 Rh 0.33333333333333 0.16666666666667 0.68411929764061 102.906 > 1 34 Rh 0.83333333333333 0.16666666666667 0.68411929764061 102.906 > 1 35 Rh 0.33333333333333 0.66666666666667 0.68411929764061 102.906 > 1 36 Rh 0.83333333333333 0.66666666666667 0.68411929764061 102.906 > 1 37 Rh 0.16666666666667 0.33333333333333 0.81588070235939 102.906 > 5 38 Rh 0.66666666666667 0.33333333333333 0.81588070235939 102.906 > 5 39 Rh 0.16666666666667 0.83333333333333 0.81588070235939 102.906 > 5 40 Rh 0.66666666666667 0.83333333333333 0.81588070235939 102.906 > 5 41 Rh 0.00000000000000 0.00000000000000 0.85078596430728 102.906 > 9 42 Rh 0.50000000000000 0.00000000000000 0.85078596430728 102.906 > 9 43 Rh 0.00000000000000 0.50000000000000 0.85078596430728 102.906 > 9 44 Rh 0.50000000000000 0.50000000000000 0.85078596430728 102.906 > 9 45 Rh 0.33333333333333 0.16666666666667 0.98254736902605 102.906 > 13 46 Rh 0.83333333333333 0.16666666666667 0.98254736902605 102.906 > 13 47 Rh 0.33333333333333 0.66666666666667 0.98254736902605 102.906 > 13 48 Rh 0.83333333333333 0.66666666666667 0.98254736902605 102.906 > 13 49 S 0.18362139739923 0.16666666666667 0.08333333333333 32.065 > 49 50 S 0.68362139739923 0.16666666666667 0.08333333333333 32.065 > 49 51 S 0.18362139739923 0.66666666666667 0.08333333333333 32.065 > 49 52 S 0.68362139739923 0.66666666666667 0.08333333333333 32.065 > 49 53 S 0.33333333333333 0.01695473073257 0.08333333333333 32.065 > 53 54 S 0.83333333333333 0.01695473073257 0.08333333333333 32.065 > 53 55 S 0.33333333333333 0.51695473073257 0.08333333333333 32.065 > 53 56 S 0.83333333333333 0.51695473073257 0.08333333333333 32.065 > 53 57 S 0.48304526926743 0.31637860260077 0.08333333333333 32.065 > 57 58 S 0.98304526926743 0.31637860260077 0.08333333333333 32.065 > 57 59 S 0.48304526926743 0.81637860260077 0.08333333333333 32.065 > 57 60 S 0.98304526926743 0.81637860260077 0.08333333333333 32.065 > 57 61 S 0.35028806406590 0.35028806406590 0.25000000000000 32.065 > 61 62 S 0.85028806406590 0.35028806406590 0.25000000000000 32.065 > 61 63 S 0.35028806406590 0.85028806406590 0.25000000000000 32.065 > 61 64 S 0.85028806406590 0.85028806406590 0.25000000000000 32.065 > 61 65 S 0.00000000000000 0.14971193593410 0.25000000000000 32.065 > 65 66 S 0.50000000000000 0.14971193593410 0.25000000000000 32.065 > 65 67 S 0.00000000000000 0.64971193593410 0.25000000000000 32.065 > 65 68 S 0.50000000000000 0.64971193593410 0.25000000000000 32.065 > 65 69 S 0.14971193593410 0.00000000000000 0.25000000000000 32.065 > 69 70 S 0.64971193593410 0.00000000000000 0.25000000000000 32.065 > 69 71 S 0.14971193593410 0.50000000000000 0.25000000000000 32.065 > 69 72 S 0.64971193593410 0.50000000000000 0.25000000000000 32.065 > 69 73 S 0.01695473073257 0.33333333333333 0.41666666666667 32.065 > 49 74 S 0.51695473073257 0.33333333333333 0.41666666666667 32.065 > 49 75 S 0.01695473073257 0.83333333333333 0.41666666666667 32.065 > 49 76 S 0.51695473073257 0.83333333333333 0.41666666666667 32.065 > 49 77 S 0.16666666666667 0.18362139739923 0.41666666666667 32.065 > 53 78 S 0.66666666666667 0.18362139739923 0.41666666666667 32.065 > 53 79 S 0.16666666666667 0.68362139739923 0.41666666666667 32.065 > 53 80 S 0.66666666666667 0.68362139739923 0.41666666666667 32.065 > 53 81 S 0.31637860260077 0.48304526926743 0.41666666666667 32.065 > 57 82 S 0.81637860260077 0.48304526926743 0.41666666666667 32.065 > 57 83 S 0.31637860260077 0.98304526926743 0.41666666666667 32.065 > 57 84 S 0.81637860260077 0.98304526926743 0.41666666666667 32.065 > 57 85 S 0.18362139739923 0.01695473073257 0.58333333333333 32.065 > 61 86 S 0.68362139739923 0.01695473073257 0.58333333333333 32.065 > 61 87 S 0.18362139739923 0.51695473073257 0.58333333333333 32.065 > 61 88 S 0.68362139739923 0.51695473073257 0.58333333333333 32.065 > 61 89 S 0.33333333333333 0.31637860260077 0.58333333333333 32.065 > 65 90 S 0.83333333333333 0.31637860260077 0.58333333333333 32.065 > 65 91 S 0.33333333333333 0.81637860260077 0.58333333333333 32.065 > 65 92 S 0.83333333333333 0.81637860260077 0.58333333333333 32.065 > 65 93 S 0.48304526926743 0.16666666666667 0.58333333333333 32.065 > 69 94 S 0.98304526926743 0.16666666666667 0.58333333333333 32.065 > 69 95 S 0.48304526926743 0.66666666666667 0.58333333333333 32.065 > 69 96 S 0.98304526926743 0.66666666666667 0.58333333333333 32.065 > 69 97 S 0.35028806406590 0.00000000000000 0.75000000000000 32.065 > 49 98 S 0.85028806406590 0.00000000000000 0.75000000000000 32.065 > 49 99 S 0.35028806406590 0.50000000000000 0.75000000000000 32.065 > 49 100 S 0.85028806406590 0.50000000000000 0.75000000000000 32.065 > 49 101 S 0.00000000000000 0.35028806406590 0.75000000000000 32.065 > 53 102 S 0.50000000000000 0.35028806406590 0.75000000000000 32.065 > 53 103 S 0.00000000000000 0.85028806406590 0.75000000000000 32.065 > 53 104 S 0.50000000000000 0.85028806406590 0.75000000000000 32.065 > 53 105 S 0.14971193593410 0.14971193593410 0.75000000000000 32.065 > 57 106 S 0.64971193593410 0.14971193593410 0.75000000000000 32.065 > 57 107 S 0.14971193593410 0.64971193593410 0.75000000000000 32.065 > 57 108 S 0.64971193593410 0.64971193593410 0.75000000000000 32.065 > 57 109 S 0.01695473073257 0.18362139739923 0.91666666666667 32.065 > 61 110 S 0.51695473073257 0.18362139739923 0.91666666666667 32.065 > 61 111 S 0.01695473073257 0.68362139739923 0.91666666666667 32.065 > 61 112 S 0.51695473073257 0.68362139739923 0.91666666666667 32.065 > 61 113 S 0.16666666666667 0.48304526926743 0.91666666666667 32.065 > 65 114 S 0.66666666666667 0.48304526926743 0.91666666666667 32.065 > 65 115 S 0.16666666666667 0.98304526926743 0.91666666666667 32.065 > 65 116 S 0.66666666666667 0.98304526926743 0.91666666666667 32.065 > 65 117 S 0.31637860260077 0.33333333333333 0.91666666666667 32.065 > 69 118 S 0.81637860260077 0.33333333333333 0.91666666666667 32.065 > 69 119 S 0.31637860260077 0.83333333333333 0.91666666666667 32.065 > 69 120 S 0.81637860260077 0.83333333333333 0.91666666666667 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.7758966 0.0000000 0.0000000 0.0000000 23.7758966 0.0000000 0.0000000 0.0000000 23.9014638 -------------------------- Born effective charges -------------------------- 1 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 2 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 3 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 4 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 5 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 6 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 7 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 8 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 9 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 10 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 ---------------------------------------------------------------------------- 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) 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 04:35:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.964234068967986 1.711401337659723 5.189388199999994 b -2.964234068967980 1.711401337659723 5.189388199999994 c 0.000000000000003 -3.422802675319451 5.189388199999994 Atomic positions (fractional): 1 Rh 0.35078596430728 0.35078596430728 0.35078596430728 102.906 2 Rh 0.14921403569272 0.14921403569272 0.14921403569272 102.906 3 Rh 0.85078596430728 0.85078596430728 0.85078596430728 102.906 4 Rh 0.64921403569272 0.64921403569272 0.64921403569272 102.906 5 S 0.45057612813180 0.04942387186820 0.75000000000000 32.065 6 S 0.75000000000000 0.45057612813180 0.04942387186820 32.065 7 S 0.04942387186820 0.75000000000000 0.45057612813180 32.065 8 S 0.95057612813180 0.25000000000000 0.54942387186820 32.065 9 S 0.25000000000000 0.54942387186820 0.95057612813180 32.065 10 S 0.54942387186820 0.95057612813180 0.25000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.856936275871934 0.000000000000000 0.000000000000000 b -5.928468137935968 10.268408025958349 0.000000000000000 c 0.000000000000000 0.000000000000000 15.568164599999999 Atomic positions (fractional): 1 Rh 0.16666666666667 0.33333333333333 0.01745263097395 102.906 > 1 2 Rh 0.66666666666667 0.33333333333333 0.01745263097395 102.906 > 1 3 Rh 0.16666666666667 0.83333333333333 0.01745263097395 102.906 > 1 4 Rh 0.66666666666667 0.83333333333333 0.01745263097395 102.906 > 1 5 Rh 0.00000000000000 0.00000000000000 0.14921403569272 102.906 > 5 6 Rh 0.50000000000000 0.00000000000000 0.14921403569272 102.906 > 5 7 Rh 0.00000000000000 0.50000000000000 0.14921403569272 102.906 > 5 8 Rh 0.50000000000000 0.50000000000000 0.14921403569272 102.906 > 5 9 Rh 0.33333333333333 0.16666666666667 0.18411929764061 102.906 > 9 10 Rh 0.83333333333333 0.16666666666667 0.18411929764061 102.906 > 9 11 Rh 0.33333333333333 0.66666666666667 0.18411929764061 102.906 > 9 12 Rh 0.83333333333333 0.66666666666667 0.18411929764061 102.906 > 9 13 Rh 0.16666666666667 0.33333333333333 0.31588070235939 102.906 > 13 14 Rh 0.66666666666667 0.33333333333333 0.31588070235939 102.906 > 13 15 Rh 0.16666666666667 0.83333333333333 0.31588070235939 102.906 > 13 16 Rh 0.66666666666667 0.83333333333333 0.31588070235939 102.906 > 13 17 Rh 0.00000000000000 0.00000000000000 0.35078596430728 102.906 > 1 18 Rh 0.50000000000000 0.00000000000000 0.35078596430728 102.906 > 1 19 Rh 0.00000000000000 0.50000000000000 0.35078596430728 102.906 > 1 20 Rh 0.50000000000000 0.50000000000000 0.35078596430728 102.906 > 1 21 Rh 0.33333333333333 0.16666666666667 0.48254736902605 102.906 > 5 22 Rh 0.83333333333333 0.16666666666667 0.48254736902605 102.906 > 5 23 Rh 0.33333333333333 0.66666666666667 0.48254736902605 102.906 > 5 24 Rh 0.83333333333333 0.66666666666667 0.48254736902605 102.906 > 5 25 Rh 0.16666666666667 0.33333333333333 0.51745263097395 102.906 > 9 26 Rh 0.66666666666667 0.33333333333333 0.51745263097395 102.906 > 9 27 Rh 0.16666666666667 0.83333333333333 0.51745263097395 102.906 > 9 28 Rh 0.66666666666667 0.83333333333333 0.51745263097395 102.906 > 9 29 Rh 0.00000000000000 0.00000000000000 0.64921403569272 102.906 > 13 30 Rh 0.50000000000000 0.00000000000000 0.64921403569272 102.906 > 13 31 Rh 0.00000000000000 0.50000000000000 0.64921403569272 102.906 > 13 32 Rh 0.50000000000000 0.50000000000000 0.64921403569272 102.906 > 13 33 Rh 0.33333333333333 0.16666666666667 0.68411929764061 102.906 > 1 34 Rh 0.83333333333333 0.16666666666667 0.68411929764061 102.906 > 1 35 Rh 0.33333333333333 0.66666666666667 0.68411929764061 102.906 > 1 36 Rh 0.83333333333333 0.66666666666667 0.68411929764061 102.906 > 1 37 Rh 0.16666666666667 0.33333333333333 0.81588070235939 102.906 > 5 38 Rh 0.66666666666667 0.33333333333333 0.81588070235939 102.906 > 5 39 Rh 0.16666666666667 0.83333333333333 0.81588070235939 102.906 > 5 40 Rh 0.66666666666667 0.83333333333333 0.81588070235939 102.906 > 5 41 Rh 0.00000000000000 0.00000000000000 0.85078596430728 102.906 > 9 42 Rh 0.50000000000000 0.00000000000000 0.85078596430728 102.906 > 9 43 Rh 0.00000000000000 0.50000000000000 0.85078596430728 102.906 > 9 44 Rh 0.50000000000000 0.50000000000000 0.85078596430728 102.906 > 9 45 Rh 0.33333333333333 0.16666666666667 0.98254736902605 102.906 > 13 46 Rh 0.83333333333333 0.16666666666667 0.98254736902605 102.906 > 13 47 Rh 0.33333333333333 0.66666666666667 0.98254736902605 102.906 > 13 48 Rh 0.83333333333333 0.66666666666667 0.98254736902605 102.906 > 13 49 S 0.18362139739923 0.16666666666667 0.08333333333333 32.065 > 49 50 S 0.68362139739923 0.16666666666667 0.08333333333333 32.065 > 49 51 S 0.18362139739923 0.66666666666667 0.08333333333333 32.065 > 49 52 S 0.68362139739923 0.66666666666667 0.08333333333333 32.065 > 49 53 S 0.33333333333333 0.01695473073257 0.08333333333333 32.065 > 53 54 S 0.83333333333333 0.01695473073257 0.08333333333333 32.065 > 53 55 S 0.33333333333333 0.51695473073257 0.08333333333333 32.065 > 53 56 S 0.83333333333333 0.51695473073257 0.08333333333333 32.065 > 53 57 S 0.48304526926743 0.31637860260077 0.08333333333333 32.065 > 57 58 S 0.98304526926743 0.31637860260077 0.08333333333333 32.065 > 57 59 S 0.48304526926743 0.81637860260077 0.08333333333333 32.065 > 57 60 S 0.98304526926743 0.81637860260077 0.08333333333333 32.065 > 57 61 S 0.35028806406590 0.35028806406590 0.25000000000000 32.065 > 61 62 S 0.85028806406590 0.35028806406590 0.25000000000000 32.065 > 61 63 S 0.35028806406590 0.85028806406590 0.25000000000000 32.065 > 61 64 S 0.85028806406590 0.85028806406590 0.25000000000000 32.065 > 61 65 S 0.00000000000000 0.14971193593410 0.25000000000000 32.065 > 65 66 S 0.50000000000000 0.14971193593410 0.25000000000000 32.065 > 65 67 S 0.00000000000000 0.64971193593410 0.25000000000000 32.065 > 65 68 S 0.50000000000000 0.64971193593410 0.25000000000000 32.065 > 65 69 S 0.14971193593410 0.00000000000000 0.25000000000000 32.065 > 69 70 S 0.64971193593410 0.00000000000000 0.25000000000000 32.065 > 69 71 S 0.14971193593410 0.50000000000000 0.25000000000000 32.065 > 69 72 S 0.64971193593410 0.50000000000000 0.25000000000000 32.065 > 69 73 S 0.01695473073257 0.33333333333333 0.41666666666667 32.065 > 49 74 S 0.51695473073257 0.33333333333333 0.41666666666667 32.065 > 49 75 S 0.01695473073257 0.83333333333333 0.41666666666667 32.065 > 49 76 S 0.51695473073257 0.83333333333333 0.41666666666667 32.065 > 49 77 S 0.16666666666667 0.18362139739923 0.41666666666667 32.065 > 53 78 S 0.66666666666667 0.18362139739923 0.41666666666667 32.065 > 53 79 S 0.16666666666667 0.68362139739923 0.41666666666667 32.065 > 53 80 S 0.66666666666667 0.68362139739923 0.41666666666667 32.065 > 53 81 S 0.31637860260077 0.48304526926743 0.41666666666667 32.065 > 57 82 S 0.81637860260077 0.48304526926743 0.41666666666667 32.065 > 57 83 S 0.31637860260077 0.98304526926743 0.41666666666667 32.065 > 57 84 S 0.81637860260077 0.98304526926743 0.41666666666667 32.065 > 57 85 S 0.18362139739923 0.01695473073257 0.58333333333333 32.065 > 61 86 S 0.68362139739923 0.01695473073257 0.58333333333333 32.065 > 61 87 S 0.18362139739923 0.51695473073257 0.58333333333333 32.065 > 61 88 S 0.68362139739923 0.51695473073257 0.58333333333333 32.065 > 61 89 S 0.33333333333333 0.31637860260077 0.58333333333333 32.065 > 65 90 S 0.83333333333333 0.31637860260077 0.58333333333333 32.065 > 65 91 S 0.33333333333333 0.81637860260077 0.58333333333333 32.065 > 65 92 S 0.83333333333333 0.81637860260077 0.58333333333333 32.065 > 65 93 S 0.48304526926743 0.16666666666667 0.58333333333333 32.065 > 69 94 S 0.98304526926743 0.16666666666667 0.58333333333333 32.065 > 69 95 S 0.48304526926743 0.66666666666667 0.58333333333333 32.065 > 69 96 S 0.98304526926743 0.66666666666667 0.58333333333333 32.065 > 69 97 S 0.35028806406590 0.00000000000000 0.75000000000000 32.065 > 49 98 S 0.85028806406590 0.00000000000000 0.75000000000000 32.065 > 49 99 S 0.35028806406590 0.50000000000000 0.75000000000000 32.065 > 49 100 S 0.85028806406590 0.50000000000000 0.75000000000000 32.065 > 49 101 S 0.00000000000000 0.35028806406590 0.75000000000000 32.065 > 53 102 S 0.50000000000000 0.35028806406590 0.75000000000000 32.065 > 53 103 S 0.00000000000000 0.85028806406590 0.75000000000000 32.065 > 53 104 S 0.50000000000000 0.85028806406590 0.75000000000000 32.065 > 53 105 S 0.14971193593410 0.14971193593410 0.75000000000000 32.065 > 57 106 S 0.64971193593410 0.14971193593410 0.75000000000000 32.065 > 57 107 S 0.14971193593410 0.64971193593410 0.75000000000000 32.065 > 57 108 S 0.64971193593410 0.64971193593410 0.75000000000000 32.065 > 57 109 S 0.01695473073257 0.18362139739923 0.91666666666667 32.065 > 61 110 S 0.51695473073257 0.18362139739923 0.91666666666667 32.065 > 61 111 S 0.01695473073257 0.68362139739923 0.91666666666667 32.065 > 61 112 S 0.51695473073257 0.68362139739923 0.91666666666667 32.065 > 61 113 S 0.16666666666667 0.48304526926743 0.91666666666667 32.065 > 65 114 S 0.66666666666667 0.48304526926743 0.91666666666667 32.065 > 65 115 S 0.16666666666667 0.98304526926743 0.91666666666667 32.065 > 65 116 S 0.66666666666667 0.98304526926743 0.91666666666667 32.065 > 65 117 S 0.31637860260077 0.33333333333333 0.91666666666667 32.065 > 69 118 S 0.81637860260077 0.33333333333333 0.91666666666667 32.065 > 69 119 S 0.31637860260077 0.83333333333333 0.91666666666667 32.065 > 69 120 S 0.81637860260077 0.83333333333333 0.91666666666667 32.065 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.7758966 0.0000000 0.0000000 0.0000000 23.7758966 0.0000000 0.0000000 0.0000000 23.9014638 -------------------------- Born effective charges -------------------------- 1 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 2 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 3 Rh -1.8301867 1.1090210 -0.0000000 -1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 4 Rh -1.8301867 -1.1090210 -0.0000000 1.1090209 -1.8301867 -0.0000000 0.0000000 0.0000000 -2.0764574 5 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 6 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 7 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 8 S 1.5657178 -0.5985853 0.5954139 -0.5985853 0.8745311 -0.3437624 0.4660850 -0.2690943 1.3843049 9 S 1.5657178 0.5985853 -0.5954139 0.5985853 0.8745311 -0.3437624 -0.4660850 -0.2690943 1.3843049 10 S 0.5289378 0.0000000 0.0000000 0.0000000 1.9113112 0.6875248 0.0000000 0.5381886 1.3843049 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 295, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.684 ( 0.000 0.000 0.000) 0.000 10.340 ( 0.000 0.000 0.000) 0.000 10.340 ( 0.000 0.000 0.000) 0.000 10.757 ( 0.000 0.000 0.000) 0.000 10.757 ( 0.000 0.000 0.000) 0.000 10.880 ( 0.000 0.000 0.000) 0.000 10.924 ( 0.000 0.000 0.000) 0.000 11.701 ( 0.000 0.000 0.000) 0.000 11.701 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 11.859 ( 0.000 0.000 0.000) 0.000 12.457 ( 0.000 0.000 0.000) 0.000 13.101 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 35.807 20.673 -4.308) 41.571 0.802 ( 30.570 17.650 17.368) 39.341 1.343 ( 52.057 30.055 22.018) 64.015 4.877 ( -12.225 -7.058 -3.839) 14.629 5.158 ( -8.992 -5.192 4.857) 11.463 5.169 ( -1.988 -1.148 -5.330) 5.803 5.690 ( 10.101 5.832 -8.307) 14.320 5.788 ( 9.874 5.700 7.859) 13.847 5.970 ( -3.561 -2.056 -2.568) 4.848 6.193 ( -13.621 -7.864 -2.155) 15.875 6.336 ( -4.152 -2.397 2.560) 5.435 6.864 ( -2.438 -1.408 -1.980) 3.442 8.470 ( -2.268 -1.309 -1.784) 3.168 8.525 ( 0.502 0.290 3.630) 3.676 9.072 ( 3.350 1.934 -2.099) 4.401 9.122 ( 5.224 3.016 -1.882) 6.319 9.229 ( 6.630 3.828 5.392) 9.364 9.661 ( -1.983 -1.145 -0.018) 2.290 10.334 ( -0.457 -0.264 -0.197) 0.563 10.351 ( 0.263 0.152 1.519) 1.549 10.752 ( -0.519 -0.300 0.448) 0.749 10.772 ( 1.358 0.784 -0.488) 1.642 10.873 ( -2.762 -1.595 3.549) 4.771 10.976 ( 3.097 1.788 3.406) 4.938 11.698 ( -0.224 -0.129 -0.252) 0.361 11.725 ( 2.697 1.557 -2.064) 3.736 11.802 ( -5.411 -3.124 1.222) 6.367 12.037 ( 0.346 0.200 -5.521) 5.535 12.432 ( -1.089 -0.629 -3.295) 3.527 13.049 ( -4.562 -2.634 0.096) 5.268 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 33.275 19.211 -2.548) 38.507 1.593 ( 29.970 17.303 16.389) 38.291 2.592 ( 47.164 27.230 16.490) 56.902 4.533 ( -14.409 -8.319 -6.592) 17.896 4.966 ( -10.266 -5.927 3.327) 12.312 5.102 ( -2.083 -1.202 -3.175) 3.983 5.670 ( -19.928 -11.506 -2.020) 23.100 5.875 ( 10.270 5.929 -9.591) 15.251 5.957 ( -1.472 -0.850 4.536) 4.844 5.979 ( -2.541 -1.467 -3.763) 4.772 6.278 ( -1.215 -0.701 6.108) 6.267 6.778 ( -3.605 -2.081 -2.748) 4.988 8.414 ( -1.333 -0.769 -0.956) 1.811 8.577 ( 1.313 0.758 5.960) 6.150 9.156 ( 5.421 3.130 -3.364) 7.106 9.216 ( 3.183 1.838 1.729) 4.062 9.470 ( 11.194 6.463 2.145) 13.102 9.600 ( -3.226 -1.863 0.247) 3.734 10.322 ( -0.356 -0.206 -0.406) 0.577 10.352 ( -1.642 -0.948 1.780) 2.601 10.743 ( -0.342 -0.198 -0.188) 0.438 10.806 ( 2.005 1.157 -1.249) 2.630 10.838 ( -1.478 -0.853 1.927) 2.574 11.096 ( 5.131 2.962 4.492) 7.435 11.630 ( -10.122 -5.844 1.635) 11.802 11.688 ( -0.790 -0.456 -1.022) 1.369 11.790 ( 4.354 2.514 -3.274) 6.000 12.008 ( -0.023 -0.013 -3.122) 3.122 12.376 ( -1.579 -0.912 -4.475) 4.832 12.902 ( -8.379 -4.837 -0.048) 9.675 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 28.770 16.610 0.054) 33.221 2.348 ( 27.956 16.140 14.414) 35.352 3.622 ( 35.823 20.682 6.030) 41.802 4.160 ( -14.544 -8.397 -7.299) 18.312 4.743 ( -9.781 -5.647 0.940) 11.333 5.028 ( -2.833 -1.636 -2.898) 4.370 5.228 ( -17.217 -9.940 2.552) 20.044 5.795 ( -12.536 -7.237 3.503) 14.893 5.934 ( 0.769 0.444 -1.271) 1.550 6.042 ( 9.552 5.515 -11.308) 15.796 6.330 ( -0.401 -0.232 7.203) 7.217 6.668 ( -4.733 -2.733 -3.429) 6.452 8.414 ( 1.519 0.877 0.980) 2.009 8.651 ( 1.506 0.870 5.200) 5.483 9.260 ( 5.455 3.150 -3.570) 7.240 9.285 ( 1.721 0.994 2.612) 3.282 9.536 ( -2.429 -1.403 1.751) 3.307 9.712 ( 8.535 4.928 0.296) 9.860 10.302 ( -2.603 -1.503 0.712) 3.089 10.320 ( 0.643 0.371 -0.455) 0.871 10.732 ( -0.299 -0.173 -1.615) 1.652 10.837 ( 1.508 0.871 -2.303) 2.887 10.838 ( 0.141 0.081 2.520) 2.525 11.252 ( 5.857 3.382 4.493) 8.120 11.373 ( -12.686 -7.324 0.430) 14.654 11.657 ( -1.583 -0.914 -0.865) 2.023 11.862 ( 3.404 1.965 -2.367) 4.588 12.025 ( 3.485 2.012 -2.095) 4.537 12.305 ( -2.397 -1.384 -4.067) 4.920 12.685 ( -10.423 -6.018 -0.155) 12.037 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.824 ( 22.016 12.711 3.224) 25.626 3.007 ( 22.467 12.971 10.005) 27.805 3.801 ( -12.925 -7.462 -5.179) 15.798 4.032 ( -2.864 -1.654 -7.406) 8.111 4.749 ( 13.452 7.766 -2.446) 15.724 4.939 ( -2.982 -1.722 -3.550) 4.945 4.980 ( -6.780 -3.915 8.630) 11.652 5.505 ( -15.003 -8.662 4.870) 17.996 6.010 ( 6.261 3.615 2.214) 7.561 6.167 ( 7.628 4.404 -9.567) 13.004 6.322 ( -4.540 -2.621 8.392) 9.895 6.500 ( -7.863 -4.540 -5.939) 10.849 8.493 ( 4.183 2.415 2.447) 5.414 8.681 ( -1.165 -0.672 1.055) 1.709 9.329 ( 0.692 0.399 2.552) 2.674 9.336 ( 2.814 1.625 -3.199) 4.560 9.547 ( 2.214 1.278 4.133) 4.860 9.793 ( -1.672 -0.965 -1.641) 2.534 10.312 ( 3.825 2.208 0.273) 4.425 10.350 ( 2.008 1.159 0.245) 2.331 10.705 ( -0.496 -0.286 -2.410) 2.477 10.830 ( -1.061 -0.612 -3.093) 3.326 10.871 ( 1.102 0.636 3.028) 3.285 11.096 ( -10.939 -6.316 -0.274) 12.635 11.404 ( 5.287 3.052 3.047) 6.823 11.604 ( -2.663 -1.537 -0.924) 3.211 11.934 ( 4.096 2.365 0.950) 4.824 12.127 ( 6.268 3.619 -2.042) 7.520 12.206 ( -4.357 -2.516 -3.779) 6.292 12.454 ( -9.685 -5.591 0.454) 11.192 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 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: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -9.451 -5.456 -4.951) 11.983 3.237 ( 9.451 5.456 4.951) 11.983 3.736 ( -11.176 -6.452 -8.860) 15.654 3.736 ( 11.176 6.452 8.860) 15.654 4.869 ( -0.962 -0.556 -2.580) 2.809 4.869 ( 0.962 0.556 2.580) 2.809 5.186 ( -15.823 -9.135 2.802) 18.484 5.186 ( 15.823 9.135 -2.802) 18.484 6.224 ( -10.061 -5.809 2.565) 11.897 6.224 ( 10.061 5.809 -2.565) 11.897 6.276 ( -6.413 -3.703 -0.033) 7.405 6.276 ( 6.413 3.703 0.033) 7.405 8.611 ( -4.272 -2.466 -2.153) 5.382 8.611 ( 4.272 2.466 2.153) 5.382 9.349 ( 0.368 0.213 -2.536) 2.571 9.349 ( -0.368 -0.213 2.536) 2.571 9.673 ( -5.704 -3.293 -3.771) 7.590 9.673 ( 5.704 3.293 3.771) 7.590 10.385 ( 0.521 0.301 -0.613) 0.858 10.385 ( -0.521 -0.301 0.613) 0.858 10.737 ( -4.610 -2.662 -0.477) 5.345 10.737 ( 4.610 2.662 0.477) 5.345 10.931 ( -3.255 -1.879 -2.136) 4.323 10.931 ( 3.255 1.879 2.136) 4.323 11.523 ( -3.937 -2.273 -1.532) 4.798 11.523 ( 3.937 2.273 1.532) 4.798 12.063 ( -5.765 -3.328 -3.318) 7.438 12.063 ( 5.765 3.328 3.318) 7.438 12.269 ( -7.438 -4.295 1.537) 8.726 12.269 ( 7.438 4.295 -1.537) 8.726 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 32.436 2.372) 32.523 0.858 ( -0.000 28.387 21.863) 35.830 1.624 ( -0.000 56.135 35.216) 66.267 4.908 ( 0.000 -11.160 -0.410) 11.167 5.009 ( 0.000 -10.259 -9.914) 14.266 5.246 ( -0.000 -3.724 1.318) 3.950 5.626 ( 0.000 8.228 -7.873) 11.388 5.836 ( -0.000 10.559 5.744) 12.021 5.962 ( 0.000 -0.876 -2.672) 2.812 6.241 ( -0.000 -14.036 2.787) 14.310 6.275 ( 0.000 -8.050 -3.736) 8.874 6.843 ( 0.000 -2.798 -4.129) 4.987 8.475 ( 0.000 -1.889 -1.221) 2.250 8.529 ( -0.000 -0.481 4.045) 4.074 9.099 ( 0.000 4.356 -5.106) 6.712 9.126 ( -0.000 5.534 3.168) 6.377 9.202 ( -0.000 6.010 3.792) 7.106 9.658 ( 0.000 -2.640 -0.331) 2.661 10.349 ( -0.000 0.063 0.724) 0.727 10.365 ( -0.000 1.158 2.990) 3.206 10.755 ( -0.000 0.396 0.687) 0.793 10.784 ( -0.000 2.395 0.709) 2.498 10.895 ( -0.000 -5.125 3.836) 6.402 11.007 ( -0.000 2.136 6.499) 6.841 11.648 ( 0.000 -2.140 -4.586) 5.061 11.744 ( -0.000 4.808 -0.090) 4.809 11.805 ( -0.000 -5.709 0.795) 5.764 12.020 ( 0.000 3.760 -4.985) 6.244 12.401 ( 0.000 -0.951 -6.364) 6.435 13.052 ( 0.000 -4.951 0.171) 4.954 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 24.681 26.493 2.184) 36.274 1.474 ( 21.644 24.160 16.866) 36.560 2.535 ( 20.114 45.991 27.632) 57.299 4.622 ( -12.400 -10.887 -6.025) 17.567 4.943 ( 3.741 -10.345 -3.063) 11.419 5.143 ( -6.050 -4.194 -1.134) 7.448 5.701 ( 6.794 5.409 -11.210) 14.181 5.840 ( -9.028 -5.286 -3.844) 11.146 5.921 ( -6.368 -16.511 -1.291) 17.743 6.027 ( -1.057 5.794 4.036) 7.140 6.265 ( 4.226 -4.943 1.802) 6.749 6.772 ( -1.227 -2.979 -4.739) 5.731 8.430 ( -1.684 -1.396 -0.126) 2.190 8.581 ( 2.362 -0.479 5.563) 6.062 9.107 ( 1.790 3.100 -3.268) 4.847 9.216 ( 1.657 5.579 1.638) 6.046 9.380 ( 8.207 7.313 0.927) 11.031 9.611 ( -1.272 -3.554 -0.455) 3.802 10.340 ( -1.087 -0.342 0.876) 1.437 10.396 ( -1.551 1.477 4.110) 4.634 10.765 ( -1.301 1.025 1.967) 2.571 10.814 ( -0.272 3.451 0.331) 3.478 10.864 ( -0.744 -1.593 2.109) 2.746 11.101 ( 2.489 3.762 6.759) 8.126 11.609 ( 1.823 -5.709 -3.451) 6.916 11.706 ( -4.593 -5.122 0.137) 6.881 11.813 ( 0.472 7.255 0.016) 7.271 12.007 ( -1.577 1.796 -2.843) 3.714 12.347 ( -0.150 -0.442 -6.893) 6.909 12.956 ( -4.587 -6.686 0.006) 8.109 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 27.951 21.826 2.128) 35.527 2.188 ( 24.480 20.512 13.989) 34.867 3.443 ( 23.344 32.552 14.752) 42.687 4.256 ( -13.335 -10.078 -7.092) 18.157 4.835 ( -5.752 -7.896 -0.223) 9.772 4.996 ( -1.985 -5.486 -5.376) 7.933 5.426 ( -17.545 -12.703 0.130) 21.661 5.760 ( 5.874 -6.105 -10.842) 13.759 5.830 ( 4.590 -8.255 -0.613) 9.465 5.989 ( -4.795 1.645 -1.805) 5.381 6.350 ( 3.112 1.411 3.659) 5.006 6.692 ( -2.534 -1.816 -3.716) 4.851 8.415 ( 0.408 0.101 1.772) 1.821 8.656 ( 2.230 -0.257 5.602) 6.035 9.175 ( 5.056 2.677 -3.620) 6.770 9.298 ( 1.158 3.826 1.733) 4.357 9.527 ( 1.308 -3.246 -1.294) 3.731 9.617 ( 6.989 4.719 -0.602) 8.454 10.323 ( -0.866 -0.976 0.800) 1.530 10.378 ( -4.568 1.312 3.705) 6.026 10.754 ( -2.140 0.622 2.095) 3.059 10.850 ( -0.597 4.663 -0.549) 4.733 10.873 ( -0.499 2.103 2.434) 3.255 11.237 ( 3.935 3.761 6.124) 8.193 11.467 ( -7.625 -10.667 0.627) 13.127 11.630 ( 0.267 -1.590 -2.504) 2.979 11.901 ( -0.713 9.646 0.421) 9.681 11.990 ( 0.635 1.325 -1.805) 2.327 12.301 ( -0.900 0.562 -5.229) 5.336 12.776 ( -8.067 -7.492 -0.103) 11.010 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.582 ( 24.871 17.535 3.150) 30.594 2.852 ( 21.976 16.538 11.824) 29.938 3.892 ( -11.193 -8.175 -6.434) 15.281 4.015 ( 4.939 11.310 -1.695) 12.458 4.675 ( -0.781 -0.327 -1.974) 2.148 4.897 ( 0.106 -5.229 -6.161) 8.081 5.101 ( -8.982 -8.150 3.093) 12.517 5.616 ( -4.951 -12.998 -1.218) 13.962 5.876 ( 8.048 -5.803 3.574) 10.546 5.979 ( 5.032 0.902 -8.816) 10.191 6.403 ( -0.533 1.119 2.781) 3.045 6.583 ( -6.671 -0.802 -3.137) 7.415 8.472 ( 3.175 1.774 3.257) 4.882 8.700 ( -0.442 -0.709 2.880) 2.999 9.263 ( 4.966 1.654 -3.213) 6.142 9.349 ( 0.252 2.155 1.356) 2.559 9.515 ( 2.644 -2.115 0.690) 3.456 9.740 ( 4.024 -1.015 -3.408) 5.370 10.307 ( -0.024 1.900 -0.423) 1.946 10.369 ( -1.026 2.299 4.186) 4.885 10.728 ( -2.980 0.154 2.059) 3.626 10.851 ( -2.324 2.679 -2.706) 4.461 10.920 ( -0.791 4.391 4.283) 6.185 11.211 ( -10.005 -7.823 0.572) 12.713 11.383 ( 3.703 3.306 4.664) 6.812 11.604 ( -0.369 -2.210 -0.812) 2.383 11.964 ( -0.709 6.773 1.557) 6.986 12.060 ( 4.210 4.455 -1.144) 6.235 12.249 ( -3.406 1.565 -3.647) 5.230 12.557 ( -9.063 -6.789 0.529) 11.336 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.119 ( 17.729 11.511 5.474) 21.836 3.278 ( 1.260 3.290 1.437) 3.805 3.692 ( 3.387 1.283 2.495) 4.398 3.855 ( -15.327 -4.708 -7.033) 17.508 4.772 ( 6.630 -0.087 -7.417) 9.949 4.826 ( 1.778 -1.458 -5.707) 6.153 5.053 ( 6.541 1.901 0.801) 6.858 5.374 ( -11.238 -10.489 3.790) 15.833 5.965 ( 6.915 -6.571 -10.299) 14.038 6.062 ( 11.238 -8.406 8.451) 16.382 6.385 ( -5.672 3.439 -6.055) 8.981 6.454 ( -5.490 3.590 4.714) 8.078 8.578 ( 3.994 1.794 2.404) 4.994 8.657 ( -4.175 -1.359 0.809) 4.464 9.319 ( 2.320 0.793 -2.457) 3.471 9.367 ( -0.215 0.226 0.896) 0.949 9.594 ( 6.446 0.169 0.320) 6.456 9.676 ( -2.967 -5.266 -4.178) 7.348 10.363 ( 2.502 2.334 -2.075) 4.002 10.427 ( 0.179 3.278 4.912) 5.908 10.708 ( 0.084 0.802 2.282) 2.420 10.782 ( -4.361 -1.611 -1.270) 4.819 10.975 ( -1.515 4.737 4.196) 6.507 11.012 ( -7.500 -1.144 0.503) 7.603 11.495 ( 3.309 2.232 2.745) 4.844 11.553 ( -2.792 -2.274 -0.240) 3.609 12.061 ( 2.774 6.201 3.090) 7.463 12.114 ( -2.772 -0.144 -3.465) 4.439 12.217 ( 1.475 5.603 -0.462) 5.812 12.369 ( -7.574 -4.178 1.929) 8.863 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( -17.991 -10.848 -5.481) 21.712 3.242 ( -18.789 -5.345 -2.140) 19.652 3.681 ( 10.422 6.131 1.154) 12.146 4.011 ( 11.509 9.154 8.340) 16.906 4.809 ( 7.061 1.343 -6.345) 9.588 4.864 ( 4.119 -2.665 -0.203) 4.910 5.042 ( -19.613 -6.793 0.720) 20.769 5.282 ( 15.257 5.366 -4.990) 16.926 5.878 ( 4.843 -14.573 -8.182) 17.400 6.181 ( 4.394 -9.315 9.565) 14.056 6.305 ( -2.356 6.904 -7.844) 10.712 6.524 ( 1.590 7.007 5.484) 9.039 8.539 ( -5.015 -2.076 -1.094) 5.537 8.665 ( 0.865 0.633 0.930) 1.420 9.328 ( -0.423 1.096 -2.430) 2.699 9.365 ( -0.060 -1.461 1.474) 2.076 9.524 ( -2.894 -4.465 -5.201) 7.441 9.730 ( 6.331 0.474 0.125) 6.350 10.360 ( -1.999 -0.357 -1.565) 2.563 10.421 ( -6.427 0.498 3.174) 7.185 10.725 ( -0.322 -0.996 4.043) 4.176 10.816 ( 6.486 2.994 1.917) 7.396 10.915 ( -4.674 2.036 -1.536) 5.324 11.037 ( 1.232 4.590 2.937) 5.586 11.453 ( -5.319 -2.650 -1.568) 6.146 11.577 ( 2.560 0.996 2.052) 3.429 12.010 ( -5.319 1.154 -1.826) 5.741 12.186 ( 0.219 1.423 3.840) 4.101 12.246 ( -4.246 1.430 2.363) 5.065 12.347 ( 7.693 4.344 -0.232) 8.838 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -24.948 -15.823 -7.476) 30.473 2.718 ( -30.539 -5.399 -3.613) 31.223 4.014 ( 15.744 5.691 5.328) 17.568 4.059 ( -26.361 -5.135 2.810) 27.003 4.683 ( -1.865 2.230 -0.871) 3.035 4.951 ( 7.754 -1.195 -0.127) 7.847 5.030 ( 13.619 7.889 -3.238) 16.068 5.570 ( 16.598 3.124 -4.568) 17.496 5.817 ( 6.993 -10.595 -2.385) 12.917 6.169 ( -3.121 -5.975 8.831) 11.110 6.301 ( -0.437 4.185 -6.930) 8.107 6.653 ( 3.148 3.804 3.015) 5.786 8.446 ( -3.519 -0.761 0.601) 3.650 8.633 ( -2.124 -1.802 -4.178) 5.021 9.301 ( -2.047 1.252 -2.547) 3.499 9.334 ( -3.744 -3.053 3.405) 5.910 9.467 ( 3.432 -1.015 -3.514) 5.016 9.768 ( -2.072 -2.223 -1.139) 3.245 10.308 ( -2.155 2.089 -0.682) 3.078 10.354 ( -2.562 -1.011 2.676) 3.840 10.749 ( -0.120 -0.626 3.790) 3.843 10.856 ( -3.163 1.693 -1.910) 4.065 10.907 ( -1.840 2.709 3.019) 4.454 11.199 ( 12.075 3.412 -0.376) 12.554 11.308 ( -6.693 -2.580 -2.821) 7.708 11.632 ( 1.959 0.033 1.670) 2.574 11.956 ( -3.627 3.346 0.762) 4.993 12.094 ( -6.203 -2.898 2.335) 7.234 12.312 ( 1.591 3.114 2.562) 4.335 12.552 ( 11.017 4.011 0.272) 11.727 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -30.111 -13.672 -6.732) 33.748 2.092 ( -36.080 -3.833 -1.584) 36.317 3.242 ( -52.818 -8.782 -3.526) 53.659 4.366 ( 16.611 3.910 3.929) 17.512 4.816 ( 8.708 2.797 -1.895) 9.341 5.057 ( 5.787 -0.263 1.024) 5.883 5.437 ( 21.872 10.727 1.649) 24.417 5.797 ( 13.093 -5.590 -2.761) 14.502 5.866 ( 6.058 -1.783 -0.257) 6.320 6.086 ( -7.719 -2.150 6.251) 10.162 6.258 ( -2.631 1.159 -5.102) 5.857 6.744 ( 3.487 1.369 1.245) 3.947 8.423 ( -0.432 0.700 2.319) 2.460 8.545 ( -1.521 -1.835 -5.354) 5.861 9.242 ( -5.199 -1.832 1.137) 5.628 9.255 ( -3.158 0.230 -0.412) 3.193 9.531 ( 4.543 -0.115 -0.635) 4.589 9.611 ( -10.620 -2.649 -1.409) 11.036 10.330 ( 1.420 1.780 -0.825) 2.422 10.337 ( -0.729 -0.186 1.674) 1.835 10.751 ( -0.630 -0.530 1.580) 1.782 10.820 ( -0.953 0.538 -1.263) 1.671 10.880 ( -4.393 1.316 1.429) 4.803 11.153 ( -6.690 -1.691 -2.192) 7.240 11.451 ( 13.748 1.913 -0.958) 13.914 11.666 ( 1.332 -0.431 1.002) 1.721 11.914 ( -6.958 1.960 1.601) 7.404 12.021 ( -0.200 -0.892 1.360) 1.639 12.374 ( 1.873 1.053 1.834) 2.825 12.774 ( 10.809 2.469 0.152) 11.088 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -33.593 -0.000 0.000) 33.593 1.420 ( -40.105 -0.000 0.000) 40.105 2.196 ( -61.876 -0.000 0.000) 61.876 4.683 ( 16.173 0.000 -0.000) 16.173 4.973 ( 9.862 0.000 -0.000) 9.862 5.147 ( 4.214 0.000 -0.000) 4.214 5.853 ( -3.627 -0.000 0.000) 3.627 5.901 ( 12.798 0.000 -0.000) 12.798 5.921 ( 4.672 0.000 -0.000) 4.672 5.939 ( -1.925 -0.000 0.000) 1.925 6.247 ( 3.903 0.000 -0.000) 3.903 6.820 ( 4.013 0.000 -0.000) 4.013 8.456 ( 1.748 0.000 -0.000) 1.748 8.501 ( -0.015 -0.000 0.000) 0.015 9.147 ( -5.219 -0.000 0.000) 5.219 9.204 ( -2.976 -0.000 0.000) 2.976 9.359 ( -14.018 -0.000 0.000) 14.018 9.615 ( 3.905 0.000 -0.000) 3.905 10.338 ( -0.024 -0.000 0.000) 0.024 10.347 ( 0.122 0.000 -0.000) 0.122 10.747 ( -0.072 -0.000 0.000) 0.072 10.809 ( -2.040 -0.000 0.000) 2.040 10.837 ( 0.207 0.000 -0.000) 0.207 11.033 ( -5.545 -0.000 0.000) 5.545 11.664 ( 10.259 0.000 -0.000) 10.259 11.685 ( 0.879 0.000 -0.000) 0.879 11.814 ( -5.601 -0.000 0.000) 5.601 12.043 ( 1.342 0.000 -0.000) 1.342 12.419 ( 1.947 0.000 -0.000) 1.947 12.952 ( 8.375 0.000 -0.000) 8.375 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 31.805 5.565) 32.288 1.655 ( -0.000 26.301 19.271) 32.605 3.007 ( -0.000 44.605 23.976) 50.640 4.646 ( 0.000 -14.110 -0.980) 14.144 4.707 ( 0.000 -7.713 -9.367) 12.134 5.122 ( 0.000 -8.387 -2.828) 8.851 5.601 ( 0.000 0.985 -13.827) 13.862 5.748 ( 0.000 -14.816 -1.553) 14.897 5.965 ( -0.000 -7.396 2.162) 7.705 5.982 ( 0.000 -13.163 -8.402) 15.616 6.225 ( -0.000 9.509 6.395) 11.460 6.713 ( 0.000 -2.942 -5.764) 6.471 8.427 ( 0.000 -1.909 0.086) 1.911 8.592 ( -0.000 -0.231 6.621) 6.625 9.088 ( 0.000 1.580 -4.299) 4.580 9.290 ( -0.000 6.694 2.466) 7.133 9.377 ( 0.000 7.688 -1.541) 7.841 9.574 ( 0.000 -4.744 -0.673) 4.792 10.342 ( -0.000 -1.817 0.637) 1.926 10.478 ( -0.000 3.956 6.405) 7.529 10.816 ( -0.000 1.143 2.785) 3.011 10.868 ( -0.000 1.667 2.778) 3.240 10.868 ( -0.000 4.661 1.034) 4.774 11.166 ( -0.000 3.960 7.867) 8.807 11.516 ( 0.000 -5.896 -2.773) 6.515 11.687 ( 0.000 -4.682 -1.592) 4.946 11.900 ( -0.000 9.454 2.659) 9.820 12.034 ( 0.000 2.336 -1.479) 2.765 12.296 ( 0.000 0.451 -7.547) 7.560 12.923 ( 0.000 -7.930 -0.202) 7.933 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 15.778 28.252 5.610) 32.842 2.157 ( 14.537 23.587 16.739) 32.371 3.607 ( 8.832 33.922 13.773) 37.662 4.331 ( -12.406 -11.010 -5.212) 17.387 4.710 ( 7.489 -8.763 -3.996) 12.200 4.958 ( -4.908 -9.859 -5.890) 12.490 5.491 ( -3.234 -14.899 -10.014) 18.240 5.533 ( -1.878 -15.207 -6.441) 16.621 5.698 ( -2.113 -7.384 -2.676) 8.133 6.001 ( 2.454 -3.425 -2.279) 4.790 6.364 ( 0.927 6.757 4.724) 8.296 6.663 ( 0.580 -1.157 -4.551) 4.731 8.416 ( 0.355 -0.847 1.642) 1.882 8.655 ( 1.962 -0.075 6.867) 7.143 9.101 ( 3.074 1.815 -4.328) 5.611 9.348 ( -0.873 5.538 0.455) 5.625 9.455 ( 2.370 0.257 -2.932) 3.779 9.551 ( 3.538 -0.702 -0.439) 3.634 10.324 ( -0.291 -1.971 0.968) 2.215 10.518 ( -4.832 3.417 6.010) 8.435 10.820 ( -1.325 0.615 3.530) 3.820 10.911 ( -0.931 4.317 -0.463) 4.440 10.939 ( -0.435 7.205 3.970) 8.238 11.270 ( 1.745 3.645 7.124) 8.191 11.438 ( -1.294 -8.795 1.313) 8.986 11.623 ( -1.750 -0.560 -3.096) 3.600 11.995 ( -0.605 4.339 0.794) 4.452 12.049 ( -2.216 8.932 1.796) 9.376 12.276 ( 1.131 2.038 -5.494) 5.968 12.803 ( -4.306 -8.430 -0.372) 9.473 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 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: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 20.460 22.709 4.637) 30.916 2.760 ( 18.704 19.865 14.255) 30.784 3.958 ( -9.206 -5.309 -3.731) 11.263 4.083 ( 1.893 14.540 -0.532) 14.672 4.676 ( -3.093 -6.124 -3.956) 7.920 4.758 ( 2.366 -8.584 -7.436) 11.601 5.135 ( -8.094 -15.772 -3.055) 17.990 5.387 ( 5.278 -14.965 -13.221) 20.655 5.682 ( 8.322 -10.119 4.881) 13.981 5.966 ( -2.392 0.296 -3.177) 3.988 6.439 ( -0.457 3.732 2.889) 4.742 6.633 ( -1.798 0.194 -2.805) 3.338 8.455 ( 2.603 0.710 2.871) 3.939 8.723 ( 0.580 0.095 5.660) 5.690 9.166 ( 5.401 1.838 -4.190) 7.078 9.365 ( -0.210 0.592 -1.982) 2.079 9.456 ( 1.699 -0.624 0.205) 1.822 9.628 ( 4.969 -1.239 -2.866) 5.869 10.316 ( 0.206 0.005 0.478) 0.521 10.483 ( -5.570 2.836 4.718) 7.832 10.822 ( -3.498 1.299 4.875) 6.139 10.910 ( -2.542 3.182 -2.174) 4.617 11.027 ( -1.262 7.704 4.659) 9.091 11.287 ( -6.265 -6.069 2.413) 9.050 11.395 ( 2.324 1.951 5.634) 6.400 11.593 ( -0.645 0.860 -1.521) 1.863 12.007 ( 0.361 2.066 -0.502) 2.157 12.135 ( -2.380 10.397 2.378) 10.928 12.290 ( -0.401 4.156 -2.435) 4.834 12.625 ( -6.766 -7.679 0.227) 10.237 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 18.782 15.442 4.330) 24.698 3.292 ( 10.507 13.114 9.801) 19.453 3.692 ( -5.768 -4.822 -1.545) 7.675 4.045 ( -13.894 -0.134 -5.116) 14.806 4.612 ( 5.097 -0.568 -8.765) 10.155 4.716 ( 3.304 -4.189 -6.593) 8.481 4.948 ( 2.851 -7.360 -3.258) 8.539 5.261 ( 6.445 -16.215 -7.733) 19.085 5.823 ( 12.818 -8.870 8.829) 17.915 5.880 ( -5.002 -1.442 -3.846) 6.472 6.461 ( -3.103 3.573 -1.209) 4.884 6.568 ( -3.632 0.944 0.491) 3.785 8.540 ( 3.685 0.914 1.870) 4.232 8.735 ( -3.217 0.582 4.606) 5.649 9.243 ( 4.890 0.539 -4.662) 6.777 9.356 ( 1.198 -0.870 -1.625) 2.198 9.508 ( 3.595 0.696 0.535) 3.701 9.623 ( 0.508 -5.157 -2.639) 5.815 10.339 ( 1.360 2.311 -2.003) 3.347 10.483 ( -0.643 2.649 4.404) 5.180 10.791 ( -4.320 0.215 5.523) 7.016 10.851 ( -5.761 0.968 -1.451) 6.019 11.100 ( -2.298 6.820 4.755) 8.626 11.136 ( -7.545 -1.293 1.265) 7.759 11.489 ( 2.508 1.934 3.481) 4.706 11.576 ( -1.830 -0.347 0.240) 1.878 12.061 ( 3.413 2.735 0.401) 4.392 12.166 ( -3.648 4.766 -1.795) 6.265 12.309 ( -2.837 6.631 1.174) 7.308 12.457 ( -6.162 -4.498 1.898) 7.861 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 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: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( -16.624 -6.648 -3.143) 18.178 3.367 ( 7.719 5.202 4.524) 10.349 3.702 ( -12.288 1.528 -3.901) 12.983 3.949 ( 12.766 9.973 8.747) 18.410 4.644 ( 7.245 -1.723 -7.747) 10.746 4.725 ( 6.292 -1.301 -5.009) 8.147 5.033 ( 13.075 -0.711 -5.143) 14.068 5.181 ( 1.026 -10.779 -0.508) 10.840 5.690 ( -7.930 -7.342 -5.310) 12.041 6.011 ( 11.372 -7.531 7.038) 15.348 6.381 ( -5.147 3.339 -4.783) 7.779 6.590 ( 0.629 3.423 3.432) 4.888 8.573 ( -0.855 -1.051 -1.055) 1.717 8.713 ( -3.716 1.531 4.512) 6.043 9.273 ( 4.099 -2.012 -5.322) 7.013 9.364 ( -0.331 1.493 -0.581) 1.636 9.511 ( -2.578 -4.553 -1.115) 5.350 9.623 ( 5.988 -0.086 0.019) 5.988 10.361 ( 0.495 1.144 -2.048) 2.398 10.548 ( -0.930 2.442 3.590) 4.441 10.737 ( -3.205 -0.487 1.264) 3.480 10.783 ( -0.615 -0.050 2.921) 2.985 11.030 ( -6.424 2.170 -0.058) 6.780 11.140 ( -3.181 4.915 3.899) 7.034 11.511 ( -4.622 -1.345 -0.314) 4.824 11.563 ( 2.114 0.837 2.149) 3.128 12.090 ( -4.301 1.422 -2.556) 5.201 12.186 ( 5.248 2.602 1.767) 6.119 12.337 ( -1.928 3.861 1.648) 4.619 12.354 ( -5.053 0.658 1.976) 5.465 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.735 ( -24.218 -7.170 -3.878) 25.553 3.154 ( -25.740 -1.558 -0.432) 25.791 3.818 ( 14.483 3.282 1.778) 14.957 4.267 ( 4.405 6.042 4.984) 8.987 4.745 ( 10.467 -1.880 -2.875) 11.016 4.857 ( 8.632 3.601 0.450) 9.364 4.947 ( -17.889 -2.414 -1.752) 18.136 5.257 ( 16.126 -1.704 -4.274) 16.770 5.555 ( 7.824 -7.576 -3.029) 11.304 6.133 ( 5.641 -4.072 3.884) 7.968 6.327 ( -2.143 2.411 -2.859) 4.311 6.661 ( 1.836 2.299 1.728) 3.412 8.513 ( -3.737 -0.353 0.388) 3.774 8.659 ( -5.012 -0.724 -0.663) 5.107 9.308 ( 4.444 -0.476 -2.236) 4.997 9.354 ( -2.096 1.282 -0.187) 2.464 9.418 ( -2.536 -2.999 -0.277) 3.938 9.722 ( 4.804 -0.340 -0.425) 4.834 10.358 ( -0.834 1.097 -0.558) 1.487 10.454 ( -9.139 -0.358 1.523) 9.272 10.769 ( -0.139 -0.276 3.195) 3.210 10.870 ( 9.916 1.186 -0.249) 9.990 10.946 ( -5.749 1.691 -0.345) 6.003 11.142 ( -2.113 2.278 1.699) 3.542 11.390 ( -6.823 -1.538 -1.077) 7.076 11.613 ( 1.849 0.354 1.178) 2.221 12.031 ( -2.744 1.516 -0.591) 3.190 12.204 ( -6.446 -0.942 1.715) 6.736 12.348 ( -0.601 2.980 1.412) 3.351 12.408 ( 8.564 1.555 0.037) 8.704 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -29.104 -0.000 0.000) 29.104 2.649 ( -32.126 -0.000 0.000) 32.126 4.007 ( -39.173 -0.000 0.000) 39.173 4.110 ( 16.879 0.000 -0.000) 16.879 4.729 ( 1.185 0.000 -0.000) 1.185 4.922 ( 10.006 0.000 -0.000) 10.006 5.150 ( 18.832 0.000 -0.000) 18.832 5.494 ( 15.972 0.000 -0.000) 15.972 5.701 ( 11.431 0.000 -0.000) 11.431 6.169 ( -0.900 -0.000 0.000) 0.900 6.296 ( -2.327 -0.000 0.000) 2.327 6.709 ( 2.080 0.000 -0.000) 2.080 8.463 ( -2.465 -0.000 0.000) 2.465 8.561 ( -4.207 -0.000 0.000) 4.207 9.309 ( -3.182 -0.000 0.000) 3.182 9.313 ( -3.514 -0.000 0.000) 3.514 9.434 ( 5.670 0.000 -0.000) 5.670 9.731 ( -3.991 -0.000 0.000) 3.991 10.344 ( -3.084 -0.000 0.000) 3.084 10.352 ( -0.721 -0.000 0.000) 0.721 10.767 ( -0.755 -0.000 0.000) 0.755 10.865 ( -4.215 -0.000 0.000) 4.215 10.965 ( -2.177 -0.000 0.000) 2.177 11.225 ( 11.813 0.000 -0.000) 11.813 11.257 ( -7.263 -0.000 0.000) 7.263 11.646 ( 1.417 0.000 -0.000) 1.417 12.015 ( -0.360 -0.000 0.000) 0.360 12.071 ( -8.536 -0.000 0.000) 8.536 12.363 ( 0.671 0.000 -0.000) 0.671 12.596 ( 11.448 0.000 -0.000) 11.448 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -0.000 28.169 8.267) 29.357 2.387 ( -0.000 24.936 17.417) 30.416 3.913 ( -0.000 27.933 6.249) 28.623 4.351 ( 0.000 -14.675 -0.474) 14.682 4.472 ( 0.000 -4.643 -8.060) 9.302 4.851 ( 0.000 -11.366 -8.186) 14.007 5.270 ( 0.000 -12.325 -17.510) 21.413 5.350 ( -0.000 -26.001 5.298) 26.535 5.580 ( 0.000 -13.932 -13.299) 19.261 5.947 ( -0.000 1.941 1.496) 2.451 6.482 ( -0.000 8.399 5.472) 10.024 6.615 ( 0.000 -0.288 -4.376) 4.386 8.414 ( -0.000 -0.769 2.031) 2.171 8.688 ( -0.000 0.541 7.873) 7.891 9.060 ( 0.000 1.801 -4.917) 5.236 9.419 ( 0.000 1.173 -5.330) 5.458 9.424 ( -0.000 4.511 -0.056) 4.511 9.486 ( -0.000 -3.110 0.496) 3.150 10.314 ( -0.000 -1.825 1.443) 2.327 10.648 ( -0.000 3.936 6.592) 7.678 10.846 ( -0.000 0.421 3.333) 3.360 10.957 ( 0.000 3.199 -0.874) 3.316 11.057 ( -0.000 9.654 4.003) 10.451 11.333 ( -0.000 2.804 7.006) 7.546 11.392 ( -0.000 -5.918 3.205) 6.730 11.619 ( 0.000 1.023 -2.840) 3.019 12.040 ( -0.000 1.884 0.457) 1.939 12.198 ( -0.000 11.990 4.800) 12.915 12.252 ( 0.000 3.443 -4.796) 5.904 12.751 ( 0.000 -8.813 -0.698) 8.840 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 10.566 23.393 7.423) 26.721 2.822 ( 9.841 22.794 16.033) 29.555 4.053 ( -10.707 -7.340 -0.868) 13.010 4.204 ( 1.035 16.421 -3.248) 16.771 4.503 ( 8.939 -6.183 -5.170) 12.036 4.648 ( -3.741 -9.852 -10.212) 14.675 5.020 ( -2.562 -17.668 -10.430) 20.676 5.093 ( -0.876 -20.849 -5.696) 21.631 5.434 ( 8.501 -14.256 -3.561) 16.976 5.983 ( -0.400 2.102 0.342) 2.167 6.539 ( -2.931 4.545 2.803) 6.092 6.628 ( 1.155 2.191 -1.286) 2.790 8.439 ( 1.690 0.174 2.517) 3.037 8.757 ( 0.958 0.897 7.788) 7.898 9.078 ( 3.422 2.221 -5.100) 6.531 9.350 ( -1.889 -2.336 -4.153) 5.125 9.451 ( 0.748 1.064 0.078) 1.303 9.522 ( 3.852 -0.571 -2.088) 4.418 10.313 ( 0.339 -0.565 1.347) 1.500 10.651 ( -6.718 2.626 4.946) 8.746 10.897 ( 0.236 1.085 4.855) 4.980 10.956 ( -1.216 2.221 -1.831) 3.124 11.163 ( -1.462 9.129 3.684) 9.952 11.341 ( -3.308 -3.553 3.421) 5.939 11.412 ( 1.645 1.433 5.619) 6.028 11.616 ( -0.752 2.582 -1.409) 3.036 12.039 ( -1.728 2.056 0.201) 2.693 12.266 ( -0.936 5.898 -2.055) 6.316 12.342 ( 0.163 9.187 3.672) 9.895 12.633 ( -3.266 -8.186 -0.335) 8.820 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 14.400 15.672 4.879) 21.835 3.323 ( 12.614 18.577 13.525) 26.214 3.779 ( -11.479 -6.790 0.261) 13.340 4.239 ( -9.867 5.688 -6.109) 12.924 4.480 ( 1.226 -2.338 -11.292) 11.597 4.546 ( 6.732 -6.083 -3.700) 9.798 4.775 ( 1.220 -13.362 -5.703) 14.580 4.905 ( 6.947 -16.663 -10.300) 20.785 5.530 ( 15.457 -10.289 4.001) 18.995 5.960 ( -4.383 1.124 -0.501) 4.552 6.555 ( -2.100 3.473 2.530) 4.782 6.618 ( -3.048 0.826 -1.427) 3.465 8.500 ( 3.063 0.525 1.663) 3.524 8.824 ( -0.813 1.800 7.580) 7.833 9.125 ( 3.909 0.191 -7.298) 8.281 9.305 ( 2.097 -1.320 -0.947) 2.653 9.479 ( 1.733 0.789 -0.315) 1.931 9.539 ( 1.870 -3.315 -2.191) 4.392 10.329 ( 0.821 0.780 -0.132) 1.140 10.586 ( -5.822 2.051 3.368) 7.032 10.877 ( -3.669 -0.786 2.364) 4.435 10.963 ( -3.148 2.930 1.686) 4.620 11.221 ( -3.190 3.665 2.784) 5.599 11.260 ( -5.277 1.847 1.993) 5.935 11.485 ( 2.176 0.695 3.348) 4.054 11.616 ( -1.722 1.737 0.160) 2.451 12.050 ( 0.727 2.217 0.368) 2.362 12.264 ( -4.106 3.959 -2.675) 6.299 12.424 ( -1.673 5.555 2.695) 6.397 12.509 ( -3.685 -3.985 1.424) 5.611 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 12.512 5.880 2.201) 13.998 3.431 ( -15.625 -1.943 0.372) 15.750 3.840 ( 12.526 10.806 7.709) 18.251 4.003 ( -15.128 0.039 -0.881) 15.154 4.437 ( 5.725 -4.823 -8.246) 11.137 4.590 ( 5.911 0.054 -3.803) 7.029 4.763 ( 10.792 -5.818 -4.900) 13.203 4.901 ( 12.511 -8.732 -3.235) 15.596 5.754 ( 15.548 -4.745 3.246) 16.577 5.839 ( -10.452 -0.619 -0.357) 10.476 6.491 ( -7.565 1.348 -1.281) 7.790 6.612 ( 1.048 1.132 1.274) 2.001 8.552 ( 1.762 -0.132 -0.013) 1.767 8.847 ( -4.899 2.398 6.016) 8.121 9.125 ( 5.108 -2.785 -6.892) 9.020 9.369 ( 2.907 2.309 1.038) 3.855 9.492 ( -1.015 -3.072 -1.625) 3.620 9.534 ( 4.079 -0.759 0.155) 4.152 10.350 ( 0.889 0.990 -0.983) 1.654 10.562 ( -0.217 1.078 1.811) 2.119 10.827 ( -2.804 -0.232 1.342) 3.118 10.884 ( -9.350 0.575 1.629) 9.508 11.149 ( -5.533 0.707 0.297) 5.586 11.257 ( -3.262 3.476 2.130) 5.221 11.542 ( 2.267 0.330 1.317) 2.642 11.580 ( -3.991 0.075 0.270) 4.000 12.113 ( 3.747 1.951 0.317) 4.237 12.180 ( -5.126 0.161 -1.688) 5.400 12.423 ( -2.979 0.184 1.246) 3.235 12.455 ( -4.034 2.468 1.452) 4.947 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -21.039 -0.000 0.000) 21.039 3.440 ( -0.340 -0.000 0.000) 0.340 3.717 ( -8.459 -0.000 0.000) 8.459 4.176 ( 12.178 0.000 -0.000) 12.178 4.520 ( 10.833 0.000 -0.000) 10.833 4.713 ( 8.847 0.000 -0.000) 8.847 4.922 ( 13.125 0.000 -0.000) 13.125 5.072 ( 10.793 0.000 -0.000) 10.793 5.588 ( -16.280 -0.000 0.000) 16.280 5.976 ( 11.658 0.000 -0.000) 11.658 6.384 ( -4.719 -0.000 0.000) 4.719 6.648 ( 1.658 0.000 -0.000) 1.658 8.554 ( -1.239 -0.000 0.000) 1.239 8.769 ( -7.126 -0.000 0.000) 7.126 9.191 ( 6.496 0.000 -0.000) 6.496 9.421 ( -3.161 -0.000 0.000) 3.161 9.422 ( -0.062 -0.000 0.000) 0.062 9.621 ( 6.118 0.000 -0.000) 6.118 10.363 ( 0.383 0.000 -0.000) 0.383 10.596 ( -2.040 -0.000 0.000) 2.040 10.749 ( -1.783 -0.000 0.000) 1.783 10.796 ( -1.453 -0.000 0.000) 1.453 11.057 ( -6.158 -0.000 0.000) 6.158 11.222 ( -3.793 -0.000 0.000) 3.793 11.492 ( -6.164 -0.000 0.000) 6.164 11.585 ( 2.159 0.000 -0.000) 2.159 12.090 ( -4.065 -0.000 0.000) 4.065 12.219 ( 5.730 0.000 -0.000) 5.730 12.364 ( -3.691 -0.000 0.000) 3.691 12.409 ( -3.381 -0.000 0.000) 3.381 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -0.000 18.773 7.726) 20.300 3.062 ( -0.000 21.508 14.868) 26.147 4.111 ( -0.000 -11.045 5.344) 12.270 4.250 ( 0.000 2.771 -2.837) 3.966 4.381 ( 0.000 13.444 -12.984) 18.691 4.515 ( 0.000 -6.927 -14.135) 15.741 4.787 ( 0.000 -14.856 -14.068) 20.460 4.932 ( -0.000 -26.733 11.873) 29.251 5.126 ( 0.000 -13.140 -11.745) 17.624 6.023 ( -0.000 2.633 1.517) 3.038 6.578 ( 0.000 0.504 -2.250) 2.306 6.680 ( -0.000 5.245 3.699) 6.419 8.441 ( -0.000 0.286 2.230) 2.248 8.808 ( -0.000 0.863 7.746) 7.794 9.043 ( 0.000 3.333 -4.583) 5.667 9.307 ( 0.000 -4.245 -5.841) 7.221 9.434 ( -0.000 -2.127 3.151) 3.802 9.492 ( 0.000 2.588 -4.033) 4.792 10.315 ( -0.000 -0.280 1.402) 1.430 10.783 ( -0.000 1.917 5.448) 5.775 10.917 ( -0.000 1.767 3.140) 3.603 10.969 ( 0.000 0.576 -1.567) 1.669 11.283 ( -0.000 8.364 2.086) 8.620 11.363 ( -0.000 -1.874 2.337) 2.995 11.441 ( -0.000 0.213 4.741) 4.746 11.643 ( 0.000 2.709 -0.521) 2.759 12.080 ( -0.000 1.550 0.523) 1.636 12.304 ( 0.000 5.930 -1.891) 6.224 12.466 ( -0.000 8.047 4.006) 8.989 12.574 ( 0.000 -8.280 -0.582) 8.300 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( 7.571 10.114 4.294) 13.344 3.393 ( 7.950 14.316 9.972) 19.173 3.940 ( -11.815 -4.218 4.345) 13.277 4.332 ( 5.118 -2.104 -0.728) 5.581 4.378 ( 0.864 -1.414 -8.236) 8.401 4.431 ( -1.925 14.580 -14.405) 20.586 4.577 ( 2.212 -12.943 -10.961) 17.104 4.657 ( -5.086 -20.885 6.185) 22.368 5.171 ( 17.024 -7.741 0.009) 18.701 6.031 ( -2.427 1.236 0.519) 2.772 6.578 ( 0.745 0.490 -0.553) 1.049 6.707 ( -3.574 2.390 1.452) 4.538 8.472 ( 1.793 0.305 1.201) 2.179 8.875 ( 1.924 0.840 6.239) 6.583 9.059 ( -0.112 2.344 -4.760) 5.307 9.240 ( 2.014 -3.071 -2.379) 4.376 9.452 ( 1.239 -1.456 3.060) 3.608 9.488 ( 0.681 0.800 -4.361) 4.485 10.325 ( 0.432 0.110 0.563) 0.718 10.741 ( -7.556 1.233 2.630) 8.095 10.935 ( -2.500 -0.476 1.035) 2.748 10.998 ( 2.570 1.757 0.734) 3.199 11.318 ( -3.885 0.717 0.901) 4.053 11.356 ( -1.605 3.502 1.042) 3.991 11.474 ( 1.357 -0.546 2.464) 2.865 11.657 ( -0.855 1.520 0.074) 1.745 12.079 ( -1.349 1.167 0.376) 1.823 12.346 ( -2.067 5.378 -1.687) 6.004 12.470 ( -1.530 -5.040 0.894) 5.343 12.546 ( -0.650 2.681 1.717) 3.249 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 11.422 0.000 -0.000) 11.422 3.694 ( 13.700 0.000 -0.000) 13.700 3.697 ( -15.454 -0.000 0.000) 15.454 4.246 ( -10.331 -0.000 0.000) 10.331 4.349 ( -4.356 -0.000 0.000) 4.356 4.471 ( 6.481 0.000 -0.000) 6.481 4.541 ( 8.210 0.000 -0.000) 8.210 4.646 ( 10.269 0.000 -0.000) 10.269 5.447 ( 18.470 0.000 -0.000) 18.470 5.971 ( -5.571 -0.000 0.000) 5.571 6.599 ( 1.332 0.000 -0.000) 1.332 6.627 ( -7.280 -0.000 0.000) 7.280 8.515 ( 2.508 0.000 -0.000) 2.508 8.978 ( 5.557 0.000 -0.000) 5.557 8.984 ( -5.132 -0.000 0.000) 5.132 9.305 ( 5.822 0.000 -0.000) 5.822 9.480 ( -0.042 -0.000 0.000) 0.042 9.480 ( 1.945 0.000 -0.000) 1.945 10.337 ( 0.761 0.000 -0.000) 0.761 10.632 ( -6.168 -0.000 0.000) 6.168 10.884 ( -3.384 -0.000 0.000) 3.384 11.010 ( -3.434 -0.000 0.000) 3.434 11.239 ( -5.155 -0.000 0.000) 5.155 11.338 ( -3.227 -0.000 0.000) 3.227 11.509 ( 2.151 0.000 -0.000) 2.151 11.638 ( -2.372 -0.000 0.000) 2.372 12.081 ( 0.973 0.000 -0.000) 0.973 12.278 ( -6.393 -0.000 0.000) 6.393 12.450 ( -0.086 -0.000 0.000) 0.086 12.535 ( -2.942 -0.000 0.000) 2.942 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 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: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( -0.000 0.000 0.000) 0.000 3.431 ( -0.000 0.000 0.000) 0.000 4.091 ( -0.000 0.000 0.000) 0.000 4.222 ( -0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 -0.000) 0.000 4.398 ( -0.000 -0.000 0.000) 0.000 4.467 ( 0.000 0.000 -0.000) 0.000 4.712 ( -0.000 -0.000 0.000) 0.000 4.910 ( -0.000 0.000 -0.000) 0.000 6.061 ( -0.000 0.000 0.000) 0.000 6.569 ( -0.000 0.000 0.000) 0.000 6.758 ( -0.000 0.000 0.000) 0.000 8.462 ( -0.000 0.000 0.000) 0.000 8.875 ( -0.000 0.000 0.000) 0.000 9.081 ( -0.000 0.000 0.000) 0.000 9.179 ( -0.000 0.000 0.000) 0.000 9.456 ( -0.000 -0.000 0.000) 0.000 9.464 ( 0.000 0.000 -0.000) 0.000 10.323 ( -0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 -0.000) 0.000 10.959 ( -0.000 0.000 0.000) 0.000 10.960 ( -0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 -0.000) 0.000 11.392 ( -0.000 0.000 0.000) 0.000 11.465 ( 0.000 0.000 -0.000) 0.000 11.672 ( -0.000 0.000 0.000) 0.000 12.101 ( -0.000 0.000 0.000) 0.000 12.419 ( -0.000 0.000 -0.000) 0.000 12.421 ( 0.000 -0.000 0.000) 0.000 12.574 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.000 0.000 41.533) 41.533 0.809 ( -0.000 0.000 41.533) 41.533 1.060 ( -0.000 0.000 54.237) 54.237 5.027 ( 0.000 -0.000 -1.369) 1.369 5.130 ( 0.000 -0.000 -11.670) 11.670 5.130 ( 0.000 -0.000 -11.670) 11.670 5.657 ( -0.000 0.000 6.159) 6.159 5.657 ( -0.000 0.000 6.159) 6.159 5.941 ( 0.000 -0.000 -6.722) 6.722 6.369 ( 0.000 -0.000 -1.031) 1.031 6.369 ( 0.000 -0.000 -1.031) 1.031 6.836 ( 0.000 -0.000 -6.626) 6.626 8.523 ( -0.000 0.000 1.534) 1.534 8.523 ( -0.000 0.000 1.534) 1.534 9.061 ( -0.000 0.000 1.927) 1.927 9.061 ( -0.000 0.000 1.927) 1.927 9.167 ( -0.000 0.000 1.914) 1.914 9.683 ( 0.000 -0.000 -0.177) 0.177 10.361 ( -0.000 0.000 2.164) 2.164 10.361 ( -0.000 0.000 2.164) 2.164 10.759 ( -0.000 0.000 0.193) 0.193 10.759 ( -0.000 0.000 0.193) 0.193 10.971 ( -0.000 0.000 3.812) 3.812 11.129 ( -0.000 0.000 3.335) 3.335 11.655 ( 0.000 -0.000 -3.804) 3.804 11.655 ( 0.000 -0.000 -3.804) 3.804 11.877 ( -0.000 0.000 1.037) 1.037 11.877 ( -0.000 0.000 1.037) 1.037 12.355 ( 0.000 -0.000 -10.024) 10.024 13.100 ( 0.000 -0.000 -0.636) 0.636 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 12.300 7.101 25.036) 28.783 1.338 ( 18.987 10.962 33.628) 40.144 2.039 ( 36.522 21.086 40.907) 58.752 4.752 ( -13.623 -7.865 -9.105) 18.175 5.065 ( 0.235 0.136 -5.446) 5.452 5.149 ( -1.666 -0.962 -7.182) 7.436 5.571 ( 1.296 0.748 -2.591) 2.992 5.877 ( -2.127 -1.228 -6.294) 6.756 5.919 ( 8.665 5.003 5.912) 11.621 6.144 ( -14.454 -8.345 -3.195) 16.994 6.369 ( -1.890 -1.091 0.639) 2.274 6.772 ( -1.226 -0.708 -7.297) 7.433 8.468 ( -2.744 -1.584 1.723) 3.607 8.599 ( 2.723 1.572 3.687) 4.846 9.052 ( 0.979 0.565 -0.060) 1.133 9.140 ( 3.932 2.270 2.392) 5.132 9.283 ( 7.494 4.327 1.246) 8.742 9.655 ( -2.079 -1.201 -0.600) 2.475 10.357 ( -0.854 -0.493 2.572) 2.755 10.402 ( 0.531 0.307 3.495) 3.549 10.768 ( 0.891 0.514 0.061) 1.030 10.770 ( 0.051 0.030 1.118) 1.119 10.937 ( -4.594 -2.652 2.276) 5.772 11.115 ( 0.386 0.223 9.871) 9.881 11.663 ( 3.169 1.829 -3.806) 5.280 11.663 ( 1.028 0.593 -2.408) 2.684 11.825 ( -5.654 -3.265 0.139) 6.531 11.933 ( 2.608 1.505 -3.616) 4.706 12.290 ( 0.586 0.338 -10.577) 10.599 13.043 ( -4.407 -2.544 -1.354) 5.266 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 29.052 16.773 6.089) 34.094 2.012 ( 23.165 13.375 25.625) 37.042 3.054 ( 32.745 18.905 27.209) 46.583 4.379 ( -14.111 -8.147 -9.130) 18.677 4.981 ( -9.448 -5.455 -2.350) 11.160 5.011 ( -1.571 -0.907 -6.530) 6.777 5.635 ( -4.133 -2.386 -8.570) 9.809 5.671 ( -4.650 -2.685 -3.508) 6.414 5.894 ( -1.204 -0.695 -5.142) 5.327 6.015 ( -3.886 -2.243 1.466) 4.720 6.357 ( 1.522 0.879 1.726) 2.464 6.700 ( -1.855 -1.071 -4.648) 5.118 8.441 ( -0.979 -0.565 3.667) 3.838 8.683 ( 1.969 1.137 4.596) 5.128 9.104 ( 4.118 2.377 -2.050) 5.178 9.245 ( 3.806 2.197 1.091) 4.528 9.482 ( 9.672 5.584 -0.676) 11.189 9.592 ( -2.671 -1.542 -1.202) 3.311 10.359 ( -0.811 -0.468 4.290) 4.391 10.402 ( -3.010 -1.738 3.272) 4.774 10.769 ( -1.215 -0.701 2.438) 2.813 10.791 ( 1.074 0.620 -0.351) 1.288 10.877 ( -1.208 -0.698 2.026) 2.460 11.228 ( 3.430 1.981 8.550) 9.423 11.624 ( -8.969 -5.178 -2.882) 10.750 11.674 ( -1.420 -0.820 0.206) 1.653 11.740 ( 4.933 2.848 -1.126) 5.807 11.948 ( 1.392 0.804 -2.868) 3.288 12.249 ( 0.817 0.472 -7.909) 7.965 12.891 ( -8.020 -4.631 -1.599) 9.398 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 30.205 17.439 1.559) 34.912 2.677 ( 22.451 12.962 19.067) 32.181 3.788 ( 19.506 11.262 10.048) 24.663 4.010 ( -13.403 -7.738 -7.894) 17.373 4.736 ( -9.413 -5.435 -1.999) 11.052 4.911 ( -2.666 -1.539 -9.506) 9.992 5.281 ( -13.824 -7.982 1.674) 16.051 5.770 ( 9.154 5.285 -15.001) 18.351 5.833 ( -10.684 -6.168 0.334) 12.341 5.938 ( 5.718 3.301 0.829) 6.654 6.403 ( 0.640 0.369 -0.093) 0.745 6.613 ( -4.665 -2.693 -0.993) 5.477 8.478 ( 1.619 0.935 5.477) 5.787 8.729 ( -0.412 -0.238 2.972) 3.010 9.200 ( 5.357 3.093 -2.696) 6.748 9.317 ( 2.274 1.313 0.294) 2.642 9.540 ( -0.654 -0.378 -1.630) 1.796 9.676 ( 7.514 4.338 -3.441) 9.334 10.323 ( -3.997 -2.308 1.713) 4.923 10.382 ( -0.217 -0.125 6.661) 6.666 10.751 ( -1.917 -1.107 3.126) 3.830 10.802 ( 0.241 0.139 -1.402) 1.429 10.900 ( 1.013 0.585 3.823) 3.998 11.358 ( -11.833 -6.832 -2.121) 13.827 11.360 ( 3.861 2.229 6.323) 7.737 11.653 ( -1.607 -0.928 0.678) 1.976 11.855 ( 4.735 2.734 2.028) 5.831 11.990 ( 4.019 2.320 -1.434) 4.857 12.211 ( -0.818 -0.472 -5.409) 5.491 12.679 ( -9.611 -5.549 -0.778) 11.125 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( 25.560 14.757 3.031) 29.670 3.204 ( 12.447 7.187 9.682) 17.330 3.728 ( -5.652 -3.263 -1.615) 6.723 3.916 ( -9.545 -5.511 -3.993) 11.723 4.678 ( 6.572 3.795 -4.353) 8.749 4.779 ( -2.008 -1.159 -13.282) 13.483 5.089 ( -3.726 -2.151 1.743) 4.642 5.581 ( -12.702 -7.334 2.619) 14.899 5.886 ( 9.704 5.603 -14.799) 18.562 6.138 ( 9.436 5.448 5.852) 12.367 6.342 ( -5.343 -3.085 -6.249) 8.781 6.489 ( -6.270 -3.620 5.681) 9.203 8.573 ( 3.187 1.840 5.681) 6.769 8.693 ( -3.679 -2.124 0.437) 4.270 9.284 ( 3.013 1.739 -2.207) 4.120 9.356 ( 1.339 0.773 -0.576) 1.649 9.561 ( 3.966 2.290 -2.571) 5.252 9.710 ( -2.318 -1.338 -5.486) 6.104 10.320 ( 3.375 1.948 0.863) 3.991 10.428 ( -0.171 -0.099 6.745) 6.748 10.729 ( -1.588 -0.917 4.278) 4.654 10.782 ( -0.968 -0.559 -1.471) 1.847 10.954 ( 0.913 0.527 5.424) 5.525 11.099 ( -10.053 -5.804 0.501) 11.619 11.477 ( 3.398 1.962 4.368) 5.872 11.603 ( -3.353 -1.936 0.791) 3.952 11.982 ( 5.209 3.007 3.804) 7.117 12.106 ( 6.235 3.600 -0.053) 7.200 12.131 ( -3.657 -2.111 -3.852) 5.715 12.473 ( -8.475 -4.893 1.390) 9.884 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( -12.899 -7.447 -2.366) 15.082 3.339 ( -0.089 -0.051 5.013) 5.014 3.575 ( -1.951 -1.127 -7.130) 7.478 3.901 ( 13.089 7.557 7.993) 17.097 4.700 ( 3.974 2.294 -13.734) 14.480 4.818 ( 7.140 4.122 -5.837) 10.101 5.149 ( 8.863 5.117 -2.260) 10.481 5.252 ( -19.518 -11.268 2.704) 22.699 6.008 ( 9.396 5.424 -14.595) 18.186 6.126 ( -8.145 -4.703 -5.058) 10.679 6.395 ( 8.998 5.195 6.421) 12.214 6.412 ( -5.104 -2.947 7.379) 9.444 8.587 ( -5.218 -3.013 -0.154) 6.027 8.661 ( 1.310 0.756 2.581) 2.991 9.302 ( 0.152 0.088 -2.380) 2.387 9.374 ( 1.128 0.651 -1.815) 2.234 9.569 ( -5.678 -3.278 -3.869) 7.612 9.670 ( 6.556 3.785 -3.699) 8.426 10.406 ( 1.416 0.818 2.356) 2.868 10.410 ( -4.151 -2.396 0.742) 4.850 10.771 ( -0.180 -0.104 4.133) 4.138 10.778 ( 4.179 2.413 3.603) 6.022 10.932 ( -5.731 -3.309 2.486) 7.069 11.008 ( 0.983 0.568 5.666) 5.779 11.507 ( -5.423 -3.131 -0.298) 6.268 11.568 ( 2.618 1.511 3.010) 4.266 12.016 ( -4.271 -2.466 -1.438) 5.137 12.137 ( 5.780 3.337 4.144) 7.856 12.260 ( 7.470 4.313 0.591) 8.646 12.317 ( -7.101 -4.100 3.344) 8.855 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -21.197 -12.238 -4.311) 24.853 2.842 ( -27.236 -15.725 -6.662) 32.147 3.901 ( 16.167 9.334 4.783) 19.271 4.168 ( -0.509 -0.294 5.874) 5.904 4.715 ( -12.170 -7.027 -6.614) 15.532 4.854 ( 5.964 3.444 -2.436) 7.305 4.929 ( 5.840 3.372 -4.043) 7.863 5.408 ( 14.968 8.642 -5.190) 18.046 5.977 ( -3.295 -1.902 -0.797) 3.887 6.110 ( 7.262 4.193 -13.574) 15.955 6.337 ( -6.113 -3.529 7.769) 10.497 6.596 ( 5.776 3.335 3.432) 7.501 8.482 ( -3.966 -2.290 1.300) 4.760 8.638 ( -2.724 -1.573 -3.680) 4.841 9.274 ( -0.919 -0.531 -3.068) 3.246 9.397 ( 0.646 0.373 1.279) 1.481 9.450 ( -2.294 -1.324 -2.614) 3.721 9.755 ( 2.055 1.187 -5.185) 5.702 10.303 ( -3.382 -1.953 -0.641) 3.958 10.410 ( -2.514 -1.451 5.436) 6.163 10.801 ( -0.463 -0.267 3.983) 4.019 10.856 ( -3.223 -1.861 4.191) 5.604 10.892 ( 1.656 0.956 3.089) 3.633 11.118 ( 7.803 4.505 2.304) 9.300 11.360 ( -6.820 -3.937 -1.537) 8.023 11.633 ( 1.797 1.037 1.761) 2.722 11.946 ( -2.004 -1.157 1.983) 3.048 12.183 ( -6.886 -3.976 3.758) 8.794 12.270 ( 3.910 2.257 2.684) 5.252 12.462 ( 9.817 5.668 1.417) 11.424 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( -30.223 -17.449 -5.507) 35.330 2.169 ( -27.207 -15.708 -7.479) 32.294 3.599 ( -42.516 -24.547 4.086) 49.263 4.280 ( 14.754 8.518 4.843) 17.712 4.702 ( 8.470 4.890 -3.416) 10.359 5.033 ( 5.216 3.012 -2.025) 6.354 5.211 ( 21.372 12.339 1.037) 24.700 5.705 ( 13.449 7.765 -5.817) 16.583 5.944 ( 0.014 0.008 -0.063) 0.065 6.139 ( 2.583 1.491 -12.445) 12.797 6.230 ( -8.038 -4.641 8.224) 12.400 6.709 ( 3.743 2.161 0.449) 4.345 8.440 ( -1.016 -0.586 3.567) 3.755 8.535 ( -2.493 -1.440 -6.320) 6.945 9.225 ( -1.414 -0.816 -3.541) 3.900 9.334 ( -5.583 -3.223 3.905) 7.537 9.495 ( 4.726 2.728 -1.891) 5.775 9.657 ( -7.190 -4.151 -5.105) 9.746 10.293 ( 1.936 1.118 -0.139) 2.240 10.385 ( -2.567 -1.482 5.653) 6.383 10.795 ( -0.834 -0.482 0.609) 1.139 10.824 ( -2.601 -1.501 4.926) 5.769 10.891 ( -2.650 -1.530 3.115) 4.367 11.198 ( -6.516 -3.762 -0.890) 7.576 11.355 ( 11.562 6.675 -0.989) 13.387 11.672 ( 1.114 0.643 0.295) 1.320 11.929 ( -2.486 -1.435 4.173) 5.065 12.068 ( -4.207 -2.429 2.380) 5.409 12.353 ( 2.646 1.527 0.582) 3.110 12.699 ( 9.942 5.740 1.503) 11.578 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -32.024 -18.489 -12.019) 38.883 1.441 ( -30.805 -17.785 1.726) 35.612 2.593 ( -50.238 -29.005 15.512) 60.048 4.627 ( 13.666 7.890 3.013) 16.065 4.865 ( 8.732 5.042 -6.929) 12.234 5.138 ( 4.595 2.653 0.632) 5.344 5.725 ( 20.094 11.601 3.072) 23.405 5.830 ( -1.300 -0.751 -9.166) 9.288 5.956 ( 0.626 0.362 0.090) 0.729 6.092 ( -7.326 -4.230 7.359) 11.212 6.138 ( 6.412 3.702 -7.926) 10.846 6.789 ( 3.767 2.175 -1.785) 4.701 8.472 ( 0.052 0.030 -4.398) 4.398 8.474 ( 1.158 0.669 5.024) 5.199 9.169 ( -1.397 -0.806 -3.549) 3.899 9.227 ( -5.920 -3.418 3.744) 7.794 9.415 ( -11.072 -6.393 -2.703) 13.068 9.589 ( 4.026 2.324 -0.784) 4.714 10.336 ( 1.281 0.740 0.013) 1.480 10.370 ( -1.648 -0.952 4.409) 4.802 10.772 ( -1.863 -1.076 2.072) 2.987 10.823 ( 1.130 0.652 1.056) 1.678 10.837 ( -3.163 -1.826 1.841) 4.090 11.069 ( -5.067 -2.925 1.839) 6.133 11.580 ( 8.354 4.823 -3.322) 10.202 11.700 ( 2.215 1.279 0.115) 2.561 11.850 ( -5.714 -3.299 2.791) 7.164 12.047 ( 0.283 0.163 0.526) 0.619 12.398 ( 1.844 1.065 -2.389) 3.200 12.910 ( 7.826 4.518 0.934) 9.085 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.000 -2.351 37.932) 38.005 1.437 ( -0.000 12.818 34.480) 36.786 2.357 ( -0.000 41.638 38.573) 56.759 4.789 ( 0.000 -8.093 -12.765) 15.114 4.860 ( 0.000 -9.244 -4.926) 10.474 5.154 ( 0.000 4.180 -10.939) 11.711 5.552 ( 0.000 -5.802 0.597) 5.833 5.811 ( 0.000 -1.249 -6.728) 6.843 5.991 ( -0.000 11.294 5.098) 12.391 6.188 ( 0.000 -11.472 -5.400) 12.680 6.291 ( -0.000 -9.425 2.211) 9.681 6.712 ( 0.000 -1.484 -9.173) 9.292 8.487 ( -0.000 -2.964 2.475) 3.862 8.609 ( -0.000 2.273 3.898) 4.512 9.049 ( 0.000 -0.171 -0.721) 0.741 9.181 ( -0.000 5.768 2.135) 6.150 9.253 ( -0.000 4.889 1.994) 5.280 9.647 ( 0.000 -3.032 -0.793) 3.134 10.375 ( -0.000 -0.985 2.177) 2.389 10.444 ( -0.000 3.223 5.015) 5.961 10.774 ( -0.000 2.075 1.145) 2.370 10.795 ( -0.000 2.925 0.298) 2.940 10.951 ( -0.000 -5.071 2.104) 5.490 11.185 ( -0.000 -0.075 11.319) 11.320 11.558 ( 0.000 -2.361 -4.195) 4.814 11.729 ( -0.000 8.515 -0.829) 8.555 11.803 ( 0.000 -6.410 -1.406) 6.562 11.951 ( 0.000 4.589 -2.485) 5.218 12.214 ( 0.000 1.408 -12.139) 12.221 13.035 ( 0.000 -4.280 -2.549) 4.981 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 10.308 14.633 23.029) 29.167 1.956 ( 17.511 12.241 29.632) 36.531 3.092 ( 14.741 31.744 28.276) 44.995 4.466 ( -12.930 -8.110 -9.782) 18.129 4.852 ( 6.670 -8.474 -6.682) 12.687 5.053 ( -4.776 -2.939 -9.915) 11.391 5.498 ( 2.483 -2.788 -7.986) 8.816 5.770 ( -0.572 -2.311 -2.970) 3.807 5.857 ( -11.907 -15.246 -4.972) 19.973 6.083 ( -2.448 0.427 1.879) 3.116 6.306 ( 4.637 -1.042 2.108) 5.199 6.653 ( 1.205 -1.382 -6.967) 7.205 8.470 ( -0.712 -2.080 4.350) 4.874 8.682 ( 2.359 1.508 4.496) 5.296 9.055 ( 2.099 0.415 -1.933) 2.883 9.245 ( 0.787 5.163 0.855) 5.292 9.382 ( 6.732 4.450 -0.442) 8.082 9.596 ( -1.172 -3.092 -1.152) 3.502 10.376 ( -0.010 -1.978 2.975) 3.572 10.493 ( -2.943 3.034 5.679) 7.079 10.810 ( -0.776 3.480 2.039) 4.107 10.820 ( -1.146 3.241 0.425) 3.464 10.905 ( -1.293 -1.779 2.315) 3.193 11.270 ( 0.978 1.768 9.936) 10.140 11.557 ( 4.465 -3.367 -1.498) 5.789 11.676 ( -5.429 -6.793 -3.322) 9.309 11.825 ( -0.384 10.491 1.662) 10.629 11.952 ( -1.706 3.473 -2.892) 4.831 12.183 ( 2.030 2.528 -9.396) 9.940 12.930 ( -4.256 -5.632 -3.123) 7.719 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 21.154 20.736 10.042) 31.278 2.574 ( 20.092 12.480 23.464) 33.316 3.731 ( 13.721 18.161 14.034) 26.740 4.107 ( -13.173 -7.534 -8.073) 17.189 4.791 ( -3.426 -7.005 -4.998) 9.262 4.842 ( -3.146 -6.220 -11.198) 13.190 5.396 ( -9.914 -12.606 -6.099) 17.158 5.507 ( 4.451 -6.869 -11.104) 13.795 5.824 ( 6.408 -2.100 0.895) 6.802 5.975 ( -6.652 -2.071 -0.793) 7.012 6.391 ( 1.596 2.332 0.683) 2.907 6.625 ( -0.007 -1.490 -2.566) 2.967 8.493 ( 1.225 -0.927 6.228) 6.415 8.750 ( 0.594 0.595 3.998) 4.086 9.111 ( 5.283 1.353 -2.913) 6.183 9.307 ( 1.312 3.451 -1.031) 3.834 9.487 ( 3.113 -2.527 -2.470) 4.709 9.590 ( 4.120 2.981 -2.201) 5.541 10.365 ( -1.496 -3.354 3.438) 5.031 10.476 ( -4.769 1.830 6.357) 8.155 10.820 ( -2.782 1.744 3.955) 5.140 10.827 ( -1.776 3.255 -1.215) 3.902 10.935 ( 0.511 3.913 3.697) 5.408 11.367 ( 1.416 0.886 6.498) 6.710 11.460 ( -8.405 -5.811 -1.845) 10.384 11.600 ( 3.532 -2.935 0.617) 4.634 11.936 ( -2.001 10.529 2.997) 11.129 11.955 ( 1.769 3.262 -1.469) 3.991 12.190 ( 0.771 3.259 -5.939) 6.818 12.755 ( -7.084 -6.147 -2.432) 9.690 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 23.860 19.292 4.814) 31.059 3.137 ( 15.620 11.178 16.164) 25.104 3.791 ( -9.578 -5.949 -3.462) 11.795 4.002 ( -3.147 2.113 0.467) 3.819 4.598 ( -0.736 -3.892 -6.894) 7.951 4.707 ( -1.521 -2.163 -12.893) 13.162 5.107 ( -4.963 -9.691 -3.068) 11.312 5.481 ( 9.217 -11.670 -11.920) 19.059 5.826 ( -5.812 3.078 -3.913) 7.653 6.008 ( 10.951 -2.403 6.241) 12.832 6.388 ( -3.980 2.127 -3.105) 5.478 6.578 ( -3.028 -1.787 2.111) 4.101 8.567 ( 2.972 -0.496 6.286) 6.971 8.751 ( -3.246 0.113 2.643) 4.188 9.205 ( 5.936 0.903 -2.945) 6.687 9.338 ( 0.876 1.479 -2.815) 3.298 9.491 ( 2.944 -0.199 -2.867) 4.114 9.661 ( 2.689 -0.825 -4.208) 5.061 10.320 ( -1.438 -0.434 2.135) 2.611 10.491 ( -0.949 0.596 7.720) 7.801 10.804 ( -2.197 1.582 -2.007) 3.370 10.809 ( -3.950 1.318 5.326) 6.761 11.014 ( -0.260 4.845 5.452) 7.299 11.215 ( -9.526 -4.985 -0.213) 10.753 11.478 ( 2.220 1.947 5.009) 5.815 11.614 ( 0.132 -2.888 1.842) 3.428 11.999 ( 2.200 4.574 1.142) 5.202 12.055 ( 1.483 5.113 0.705) 5.370 12.187 ( -2.353 5.091 -1.977) 5.947 12.564 ( -7.313 -5.235 0.018) 8.994 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( 19.994 12.455 4.732) 24.027 3.298 ( -9.849 -3.249 0.754) 10.398 3.708 ( -15.035 -5.999 -2.429) 16.369 3.834 ( 7.099 6.904 6.287) 11.730 4.563 ( 3.161 1.116 -15.171) 15.537 4.676 ( 7.129 1.793 -7.441) 10.460 5.029 ( 5.588 -2.292 -3.673) 7.069 5.393 ( -2.814 -11.609 -2.834) 12.276 5.750 ( 1.556 -1.588 -10.742) 10.970 6.176 ( 5.231 -4.364 -2.107) 7.131 6.306 ( -2.047 1.833 3.631) 4.553 6.549 ( -2.405 2.051 4.476) 5.480 8.616 ( -0.513 -2.934 1.803) 3.482 8.709 ( -3.634 1.607 3.738) 5.455 9.266 ( 3.353 -0.524 -3.621) 4.962 9.334 ( 0.347 0.611 -3.854) 3.918 9.556 ( 5.138 1.593 -3.414) 6.371 9.605 ( -2.325 -2.572 -2.581) 4.322 10.356 ( 2.861 -0.223 1.489) 3.233 10.514 ( -3.187 2.489 2.688) 4.856 10.771 ( -0.596 -1.172 3.479) 3.719 10.803 ( -1.091 0.248 3.973) 4.128 11.039 ( -7.147 -1.545 3.222) 7.990 11.085 ( -2.011 3.570 6.201) 7.432 11.545 ( -0.810 -1.357 1.841) 2.426 11.575 ( -0.952 -0.642 2.648) 2.886 12.052 ( -2.734 -0.096 -2.366) 3.616 12.123 ( 5.310 4.826 2.735) 7.679 12.235 ( 0.679 6.595 2.465) 7.073 12.417 ( -6.416 -3.609 2.882) 7.906 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -20.271 -13.216 -3.464) 24.446 3.204 ( -26.418 -5.131 -1.722) 26.967 3.715 ( 17.817 8.400 1.950) 19.795 4.159 ( 9.558 8.888 6.648) 14.648 4.629 ( 9.575 8.034 -10.047) 16.036 4.783 ( 9.109 0.729 -6.775) 11.376 5.053 ( -22.674 -9.000 -1.217) 24.426 5.189 ( 14.243 3.998 -5.072) 15.639 5.723 ( 9.936 -10.421 -8.813) 16.882 6.136 ( -1.540 5.233 -7.634) 9.383 6.361 ( 1.535 -6.189 7.975) 10.210 6.604 ( 1.335 4.992 2.762) 5.860 8.545 ( -4.193 -2.068 1.624) 4.949 8.665 ( -4.506 -0.825 -1.620) 4.859 9.274 ( -0.002 0.761 -3.082) 3.174 9.335 ( 3.003 0.591 -3.311) 4.509 9.496 ( -3.976 -3.780 2.070) 5.864 9.671 ( 5.641 2.978 -5.656) 8.525 10.356 ( -3.293 -0.950 0.376) 3.448 10.476 ( -3.692 0.295 2.810) 4.649 10.812 ( -0.032 -1.514 2.300) 2.754 10.856 ( 6.980 1.041 3.441) 7.852 10.953 ( -5.306 -0.784 6.066) 8.097 11.121 ( -1.504 2.109 5.516) 6.094 11.433 ( -6.669 -3.315 -0.604) 7.472 11.622 ( 1.718 0.220 2.263) 2.850 11.997 ( -2.652 0.779 0.425) 2.797 12.262 ( 0.459 1.336 4.023) 4.264 12.299 ( -4.552 -0.360 2.996) 5.462 12.363 ( 7.326 3.657 1.828) 8.390 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -26.515 -14.051 -2.821) 30.140 2.647 ( -32.768 -2.149 -3.856) 33.064 4.068 ( 5.780 0.204 1.046) 5.877 4.133 ( -18.592 -4.935 4.125) 19.673 4.656 ( -1.567 4.757 -1.812) 5.326 4.905 ( 9.615 0.815 -4.665) 10.718 4.994 ( 18.172 11.894 -0.132) 21.719 5.469 ( 16.706 4.490 -5.900) 18.278 5.757 ( 9.762 -8.690 -4.820) 13.930 6.126 ( -0.841 5.250 -8.465) 9.997 6.337 ( -3.474 -4.140 6.846) 8.722 6.683 ( 2.124 2.521 0.113) 3.299 8.482 ( -2.593 -1.499 1.566) 3.380 8.550 ( -4.586 -0.035 -2.626) 5.285 9.240 ( -2.469 1.553 -3.510) 4.563 9.406 ( -2.276 -3.461 3.254) 5.268 9.414 ( 3.769 0.975 -1.278) 4.097 9.694 ( -2.131 1.449 -5.944) 6.478 10.301 ( -1.867 1.547 -0.164) 2.430 10.438 ( -2.071 -3.697 5.512) 6.953 10.796 ( -0.639 -1.701 0.458) 1.874 10.902 ( -4.099 -2.044 6.221) 7.725 10.964 ( -1.303 0.961 3.049) 3.452 11.209 ( 9.027 1.890 1.687) 9.376 11.282 ( -7.057 -2.384 0.223) 7.453 11.654 ( 1.188 -0.392 0.420) 1.320 11.986 ( -1.234 1.305 2.036) 2.715 12.151 ( -7.319 -4.615 3.605) 9.374 12.340 ( 0.953 2.127 0.337) 2.354 12.574 ( 10.977 2.945 1.938) 11.529 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -31.140 -6.718 1.734) 31.904 2.020 ( -37.329 0.809 -2.704) 37.436 3.340 ( -48.086 -11.789 11.936) 50.928 4.395 ( 17.102 -0.658 -1.082) 17.149 4.771 ( 6.229 6.771 -2.612) 9.564 5.039 ( 8.025 0.682 -2.727) 8.503 5.484 ( 23.498 8.981 2.717) 25.302 5.720 ( 12.769 1.430 -5.589) 14.012 5.798 ( 4.406 -2.395 -6.487) 8.200 6.080 ( -1.821 0.502 -5.341) 5.665 6.266 ( -6.391 0.204 5.076) 8.164 6.733 ( 2.810 1.217 -2.325) 3.845 8.431 ( -0.290 -1.407 -2.500) 2.884 8.531 ( -1.183 2.541 5.121) 5.838 9.182 ( -3.157 1.270 -3.972) 5.230 9.313 ( -4.945 -3.257 2.858) 6.574 9.509 ( 2.753 0.946 -1.905) 3.480 9.570 ( -7.532 1.576 -2.012) 7.954 10.318 ( 1.430 0.982 -0.158) 1.742 10.408 ( -1.111 -3.689 5.069) 6.367 10.776 ( -0.031 -2.071 1.093) 2.342 10.853 ( -2.961 -1.635 4.204) 5.396 10.906 ( -4.807 -1.410 1.036) 5.115 11.163 ( -6.204 -0.874 3.307) 7.085 11.434 ( 12.014 3.142 -0.619) 12.433 11.665 ( 1.326 -0.688 -1.147) 1.883 11.955 ( -6.765 -1.604 2.466) 7.377 12.037 ( -0.794 -2.873 0.331) 2.999 12.362 ( 1.025 0.637 -2.970) 3.206 12.790 ( 10.462 1.318 1.229) 10.617 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.000 13.534 29.081) 32.076 2.127 ( -0.000 16.312 28.430) 32.777 3.441 ( -0.000 28.645 19.944) 34.904 4.507 ( 0.000 -4.935 -11.411) 12.432 4.589 ( 0.000 -11.145 -5.093) 12.254 4.964 ( 0.000 -6.066 -15.586) 16.724 5.376 ( 0.000 -9.691 -6.976) 11.941 5.691 ( 0.000 -5.482 -2.949) 6.225 5.811 ( 0.000 -16.362 -9.162) 18.752 6.037 ( -0.000 -10.222 4.684) 11.244 6.340 ( -0.000 9.098 5.485) 10.623 6.579 ( 0.000 -0.019 -7.910) 7.910 8.480 ( -0.000 -2.841 5.339) 6.048 8.710 ( -0.000 2.134 5.353) 5.763 9.018 ( 0.000 -0.501 -2.894) 2.937 9.310 ( -0.000 6.028 -0.664) 6.064 9.353 ( 0.000 3.278 -0.826) 3.380 9.562 ( 0.000 -3.998 -0.732) 4.064 10.370 ( -0.000 -2.437 2.467) 3.467 10.603 ( -0.000 4.764 6.170) 7.795 10.869 ( 0.000 4.397 -0.994) 4.508 10.876 ( -0.000 2.144 3.245) 3.890 10.922 ( -0.000 2.681 2.903) 3.952 11.344 ( -0.000 1.359 9.819) 9.913 11.489 ( 0.000 -1.476 0.109) 1.480 11.631 ( 0.000 -5.752 -4.354) 7.214 11.959 ( -0.000 10.030 2.859) 10.429 12.002 ( 0.000 6.492 -1.029) 6.573 12.130 ( 0.000 4.334 -9.160) 10.133 12.884 ( 0.000 -6.296 -4.183) 7.559 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 7.601 18.951 21.064) 29.336 2.582 ( 12.540 15.325 25.823) 32.542 3.824 ( 5.837 18.081 8.271) 20.722 4.209 ( -12.771 -6.453 -7.251) 16.041 4.609 ( 8.950 -7.291 -6.648) 13.322 4.752 ( -3.050 -9.004 -18.057) 20.407 5.215 ( 0.860 -12.890 -10.588) 16.703 5.452 ( -9.984 -18.240 -6.000) 21.642 5.690 ( 6.359 -7.733 1.579) 10.135 5.994 ( -0.775 -4.588 1.221) 4.811 6.446 ( -1.227 6.752 3.748) 7.819 6.571 ( 2.567 1.408 -4.687) 5.526 8.498 ( 0.914 -2.476 6.664) 7.167 8.779 ( 0.904 1.949 5.778) 6.164 9.021 ( 3.368 0.159 -3.797) 5.078 9.327 ( -1.033 3.007 -2.356) 3.957 9.409 ( 2.883 0.928 -2.223) 3.757 9.538 ( 1.963 -1.435 -1.059) 2.652 10.364 ( 0.135 -2.853 3.341) 4.396 10.631 ( -5.601 2.895 5.553) 8.402 10.881 ( -1.801 3.533 -2.473) 4.674 10.903 ( -0.393 1.366 4.788) 4.995 11.007 ( 0.188 8.103 2.972) 8.633 11.411 ( -0.465 0.645 6.703) 6.750 11.483 ( -1.155 -5.955 2.323) 6.495 11.556 ( 0.085 1.777 -2.593) 3.145 11.978 ( -1.842 3.574 -1.967) 4.476 12.104 ( -2.006 10.344 1.346) 10.622 12.175 ( 2.727 7.807 -2.736) 8.711 12.762 ( -3.502 -6.405 -4.026) 8.337 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 14.492 19.722 12.142) 27.320 3.118 ( 14.690 13.978 21.089) 29.257 3.898 ( -11.732 -5.551 -2.128) 13.153 4.055 ( 1.530 7.224 -2.280) 7.728 4.497 ( -1.958 -7.280 -17.015) 18.610 4.610 ( 2.693 -4.753 -7.419) 9.214 5.008 ( -1.646 -14.850 -8.907) 17.395 5.154 ( 2.124 -14.636 -8.798) 17.209 5.791 ( 12.058 -9.470 5.430) 16.265 5.928 ( -4.628 0.716 -1.036) 4.796 6.484 ( -3.267 5.029 1.920) 6.297 6.587 ( 0.206 0.491 -1.866) 1.940 8.548 ( 2.345 -2.210 6.492) 7.248 8.831 ( -1.648 2.035 5.476) 6.070 9.080 ( 5.921 0.088 -4.602) 7.500 9.315 ( 0.516 0.070 -2.620) 2.671 9.437 ( 1.863 1.035 -2.385) 3.199 9.570 ( 3.534 -1.070 -3.465) 5.064 10.356 ( -1.040 -2.169 3.810) 4.506 10.586 ( -4.810 1.015 5.852) 7.643 10.851 ( -2.784 2.323 -3.044) 4.734 10.933 ( -3.131 2.781 4.891) 6.439 11.107 ( 0.020 7.360 3.672) 8.225 11.315 ( -7.297 -3.877 0.066) 8.263 11.500 ( 1.080 1.133 4.913) 5.156 11.595 ( 1.211 0.191 2.131) 2.458 11.993 ( 0.966 3.378 -0.915) 3.631 12.141 ( -2.288 6.251 -2.495) 7.109 12.285 ( -0.825 9.500 2.556) 9.872 12.610 ( -4.796 -5.355 -1.877) 7.430 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 16.854 14.291 6.434) 23.014 3.461 ( -7.176 2.009 5.143) 9.055 3.759 ( 5.294 2.915 9.534) 11.288 3.965 ( -11.797 0.687 -3.225) 12.249 4.407 ( 5.544 -0.114 -13.272) 14.383 4.539 ( 2.217 -1.406 -10.205) 10.537 4.860 ( 4.685 -7.964 -5.333) 10.669 5.092 ( 11.257 -12.560 -9.146) 19.187 5.824 ( -8.218 1.024 -2.447) 8.636 5.944 ( 12.303 -9.414 2.950) 15.770 6.440 ( -7.064 3.578 0.552) 7.938 6.593 ( 0.604 0.805 1.290) 1.636 8.596 ( 1.440 -2.727 4.034) 5.078 8.831 ( -4.861 2.532 4.342) 6.992 9.137 ( 5.783 -2.293 -5.115) 8.054 9.329 ( 0.845 2.114 -0.966) 2.474 9.475 ( 3.523 2.026 -4.003) 5.705 9.567 ( 1.261 -3.164 -3.187) 4.664 10.351 ( -0.292 -0.200 3.530) 3.548 10.578 ( -1.164 -0.135 4.667) 4.812 10.807 ( -2.270 1.067 -1.467) 2.906 10.894 ( -6.307 0.416 2.954) 6.977 11.172 ( -6.927 -1.256 2.724) 7.549 11.187 ( -1.126 5.033 4.343) 6.742 11.554 ( 1.120 0.297 3.119) 3.328 11.599 ( -1.662 -1.584 1.887) 2.972 12.061 ( 2.712 2.975 -0.461) 4.052 12.125 ( -1.950 3.471 -1.916) 4.418 12.354 ( -2.711 7.173 3.064) 8.258 12.489 ( -4.351 -3.277 1.325) 5.606 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.149 ( -19.613 -7.255 -1.047) 20.938 3.440 ( 8.152 2.361 3.306) 9.108 3.654 ( -14.425 3.668 -1.235) 14.935 4.125 ( 11.027 8.932 8.869) 16.734 4.477 ( 9.587 3.875 -8.675) 13.497 4.583 ( 9.006 3.393 -8.390) 12.767 4.944 ( 12.480 -0.717 -4.558) 13.306 5.116 ( 6.599 -7.356 -6.249) 11.692 5.610 ( -12.376 -2.312 -3.852) 13.166 6.040 ( 7.890 -5.276 -3.159) 10.004 6.386 ( -3.129 0.443 4.947) 5.870 6.631 ( 1.244 1.727 0.942) 2.328 8.586 ( -1.845 -2.325 2.341) 3.780 8.759 ( -6.862 0.532 -0.792) 6.928 9.193 ( 5.556 -0.555 -1.282) 5.729 9.346 ( -1.621 3.368 -1.197) 3.925 9.502 ( -0.099 -3.963 -0.907) 4.066 9.569 ( 5.152 2.776 -4.485) 7.373 10.382 ( 0.389 -0.388 3.882) 3.920 10.572 ( -3.622 2.035 -1.342) 4.365 10.786 ( 0.315 -2.625 3.362) 4.277 10.814 ( -1.066 -1.736 0.947) 2.246 11.084 ( -6.132 -0.441 5.035) 7.946 11.215 ( -2.680 1.575 3.854) 4.952 11.511 ( -5.693 -1.900 0.140) 6.003 11.604 ( 1.752 -0.959 1.941) 2.785 12.055 ( -3.003 2.145 -0.923) 3.804 12.216 ( 7.066 1.548 1.532) 7.394 12.377 ( -2.565 3.633 2.003) 4.878 12.400 ( -4.897 -2.352 2.974) 6.194 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( -24.699 -3.384 1.812) 24.995 3.139 ( -27.786 -0.419 -1.014) 27.808 3.822 ( 15.327 1.521 -1.132) 15.444 4.333 ( 1.487 -0.692 1.639) 2.318 4.672 ( 12.772 3.854 -4.381) 14.042 4.803 ( 8.820 8.180 -4.174) 12.733 4.908 ( -12.186 0.373 -3.593) 12.710 5.204 ( 14.073 3.922 -1.683) 14.706 5.510 ( 7.318 -1.866 -2.183) 7.862 6.081 ( 3.820 -0.666 -6.075) 7.207 6.382 ( -1.537 -1.603 5.851) 6.259 6.670 ( 1.668 0.524 -0.606) 1.850 8.526 ( -4.199 -1.601 0.126) 4.496 8.642 ( -5.392 1.033 -0.041) 5.490 9.270 ( 1.040 2.382 -1.598) 3.051 9.347 ( 1.277 2.227 -0.002) 2.567 9.441 ( -2.255 -3.797 1.610) 4.701 9.663 ( 4.391 3.586 -4.855) 7.464 10.375 ( -3.608 0.925 1.098) 3.883 10.475 ( -4.972 -2.989 1.304) 5.946 10.778 ( 0.805 -2.266 -0.862) 2.555 10.900 ( 8.124 -1.050 2.669) 8.615 11.008 ( -5.407 -2.264 5.903) 8.319 11.182 ( -2.448 -1.695 2.294) 3.759 11.389 ( -6.746 -0.694 0.955) 6.848 11.627 ( 1.377 -1.285 0.191) 1.893 12.028 ( -1.912 1.289 0.318) 2.327 12.249 ( -5.872 -4.317 2.736) 7.785 12.366 ( -1.648 0.881 0.452) 1.923 12.426 ( 8.939 0.334 1.740) 9.113 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( -28.353 5.286 6.671) 29.603 2.633 ( -32.757 3.899 0.034) 32.989 4.010 ( -19.280 -2.273 -0.732) 19.427 4.091 ( 3.230 -4.332 -1.079) 5.510 4.720 ( 2.759 0.638 -1.073) 3.028 4.874 ( 9.357 3.932 -4.566) 11.129 5.155 ( 18.355 -0.940 0.210) 18.380 5.512 ( 14.918 8.322 0.551) 17.092 5.668 ( 8.738 5.056 -3.077) 10.554 6.065 ( -0.603 -0.266 -6.908) 6.940 6.368 ( -2.605 -0.708 4.471) 5.223 6.686 ( 1.720 -1.026 -2.287) 3.040 8.439 ( -3.213 -0.336 -0.952) 3.368 8.620 ( -1.986 2.387 4.796) 5.714 9.242 ( -3.818 3.259 -3.759) 6.271 9.365 ( -2.766 -3.121 1.928) 4.595 9.445 ( 4.034 2.229 0.796) 4.677 9.691 ( -2.993 4.273 -3.445) 6.252 10.323 ( -2.056 0.843 -0.854) 2.380 10.403 ( -0.987 -5.371 3.633) 6.559 10.762 ( 0.205 -2.549 0.976) 2.737 10.922 ( -3.829 -2.551 3.505) 5.784 10.955 ( -2.952 -3.593 -0.036) 4.650 11.242 ( 9.709 -0.651 1.795) 9.895 11.299 ( -5.050 0.906 3.986) 6.497 11.629 ( 0.942 -1.050 -1.663) 2.181 12.013 ( -0.836 -0.270 -0.185) 0.898 12.090 ( -8.620 -4.783 1.883) 10.036 12.340 ( -0.466 -1.117 -2.199) 2.510 12.609 ( 11.290 -1.419 1.084) 11.431 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -0.000 16.132 24.376) 29.230 2.802 ( -0.000 17.518 24.933) 30.472 3.959 ( -0.000 13.952 -1.554) 14.038 4.305 ( 0.000 -1.995 -9.196) 9.410 4.331 ( 0.000 -9.290 -2.256) 9.560 4.545 ( 0.000 -9.209 -23.984) 25.691 5.021 ( 0.000 -15.847 -6.047) 16.961 5.352 ( 0.000 -17.074 -10.290) 19.935 5.468 ( -0.000 -19.154 6.846) 20.341 5.997 ( -0.000 0.029 3.529) 3.529 6.522 ( 0.000 2.557 -5.175) 5.772 6.577 ( -0.000 7.862 4.331) 8.976 8.507 ( -0.000 -3.116 7.294) 7.932 8.835 ( -0.000 2.341 7.186) 7.558 8.965 ( 0.000 0.569 -4.740) 4.774 9.340 ( 0.000 -1.961 -2.911) 3.510 9.384 ( 0.000 4.623 -4.313) 6.322 9.497 ( -0.000 -2.269 0.796) 2.405 10.357 ( -0.000 -2.387 3.120) 3.929 10.756 ( -0.000 3.679 4.023) 5.452 10.916 ( 0.000 2.956 -2.885) 4.130 10.925 ( -0.000 0.026 4.677) 4.677 11.113 ( -0.000 9.678 1.785) 9.841 11.446 ( -0.000 -4.890 0.837) 4.961 11.473 ( -0.000 0.466 7.134) 7.149 11.571 ( 0.000 3.880 -0.923) 3.988 12.028 ( 0.000 3.443 -1.505) 3.758 12.148 ( 0.000 7.244 -5.891) 9.337 12.295 ( -0.000 12.035 5.162) 13.096 12.700 ( 0.000 -6.311 -4.774) 7.913 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 5.265 14.283 19.079) 24.408 3.199 ( 8.796 15.070 21.897) 27.999 4.032 ( -7.449 -0.482 -3.019) 8.052 4.082 ( -2.530 6.620 -7.129) 10.052 4.305 ( 0.846 -4.559 -24.783) 25.213 4.417 ( 8.594 -4.910 -4.185) 10.746 4.823 ( -0.517 -15.772 -4.878) 16.518 5.020 ( -8.059 -17.128 -4.574) 19.473 5.476 ( 13.171 -17.157 6.159) 22.489 6.004 ( -2.575 1.595 1.527) 3.392 6.535 ( 1.451 2.604 -2.488) 3.883 6.643 ( -3.041 5.322 1.972) 6.439 8.533 ( 1.308 -3.313 6.925) 7.788 8.905 ( 0.769 1.162 7.056) 7.192 8.975 ( 2.395 2.140 -4.990) 5.935 9.288 ( 0.060 -2.516 -1.954) 3.186 9.405 ( 1.389 2.590 -5.213) 5.984 9.501 ( 1.320 -1.107 0.116) 1.727 10.360 ( 0.452 -2.268 3.538) 4.227 10.734 ( -6.660 1.506 3.141) 7.516 10.895 ( -2.306 2.376 -3.771) 5.018 10.994 ( 1.931 1.146 4.310) 4.860 11.204 ( -0.704 8.338 0.611) 8.389 11.376 ( -3.618 -2.814 -0.116) 4.585 11.519 ( 0.627 -0.704 5.176) 5.261 11.613 ( 0.215 2.968 1.331) 3.260 12.031 ( -1.615 3.574 -0.972) 4.041 12.198 ( 0.051 7.228 -4.531) 8.531 12.418 ( -1.214 8.817 3.674) 9.628 12.595 ( -1.731 -5.243 -3.590) 6.586 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 9.583 8.855 10.612) 16.818 3.601 ( 5.114 8.709 10.926) 14.879 3.795 ( -6.537 -4.773 2.561) 8.490 4.115 ( -3.351 9.527 -5.538) 11.518 4.225 ( 5.161 3.096 -14.226) 15.446 4.429 ( 1.804 -3.648 -7.733) 8.739 4.682 ( 2.720 -10.116 -1.066) 10.529 4.793 ( 3.160 -11.003 -3.408) 11.944 5.614 ( 15.434 -12.722 4.467) 20.494 5.955 ( -5.639 1.422 -0.176) 5.819 6.577 ( 1.887 1.682 -0.871) 2.674 6.601 ( -6.865 2.725 0.320) 7.393 8.569 ( 1.879 -3.352 5.332) 6.572 8.958 ( -3.649 1.449 -2.616) 4.717 8.994 ( 4.956 -0.355 3.076) 5.844 9.310 ( 3.887 0.523 1.239) 4.113 9.416 ( 1.963 1.533 -5.954) 6.454 9.504 ( 0.480 -0.652 -1.548) 1.747 10.372 ( 0.407 -1.930 4.429) 4.848 10.649 ( -5.188 -0.673 2.530) 5.811 10.845 ( -2.759 1.672 -3.639) 4.864 11.012 ( -4.016 0.757 1.017) 4.211 11.243 ( -1.920 1.598 0.408) 2.531 11.299 ( -3.954 1.961 1.625) 4.703 11.546 ( 1.122 -1.796 2.894) 3.586 11.633 ( -1.400 0.649 1.293) 2.013 12.053 ( 1.091 2.799 -0.064) 3.005 12.200 ( -3.738 5.085 -3.715) 7.323 12.467 ( -1.716 2.846 1.520) 3.655 12.518 ( -2.100 -1.071 -0.431) 2.396 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.279 ( 10.663 0.690 3.124) 11.133 3.414 ( -15.686 -1.417 -2.255) 15.910 3.970 ( -8.027 1.922 3.726) 9.056 4.021 ( 4.192 -4.264 2.390) 6.439 4.315 ( 7.008 7.608 -2.749) 10.703 4.464 ( 7.749 9.215 -7.152) 14.004 4.733 ( 8.887 -0.389 1.083) 8.961 4.853 ( 11.377 -1.942 -2.601) 11.831 5.777 ( 12.743 -6.997 -0.048) 14.538 5.821 ( -10.883 0.417 -1.672) 11.018 6.505 ( -6.511 1.072 2.485) 7.052 6.611 ( 1.737 0.222 -1.394) 2.238 8.593 ( 0.767 -2.695 4.181) 5.033 8.846 ( -5.070 -1.551 -6.301) 8.235 9.120 ( 4.579 2.085 6.609) 8.306 9.396 ( 1.951 2.491 1.908) 3.695 9.424 ( 1.812 0.009 -5.799) 6.076 9.502 ( 2.018 1.115 -2.831) 3.651 10.396 ( 0.709 -1.390 5.358) 5.581 10.592 ( -1.133 -1.764 0.090) 2.099 10.800 ( -1.251 -0.012 -1.751) 2.152 10.889 ( -8.880 -0.792 -1.941) 9.125 11.194 ( -4.317 -1.930 3.681) 5.992 11.278 ( -2.406 0.445 0.059) 2.448 11.566 ( 1.870 -1.976 1.161) 2.958 11.587 ( -4.223 -0.766 0.276) 4.301 12.118 ( 2.879 2.091 0.318) 3.572 12.150 ( -2.862 1.969 -1.335) 3.721 12.447 ( -2.045 -1.820 1.173) 2.979 12.471 ( -3.813 0.593 0.210) 3.865 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( -19.204 2.676 3.166) 19.646 3.426 ( 1.099 -3.746 -1.123) 4.062 3.715 ( -11.113 2.194 -0.014) 11.328 4.125 ( 12.433 -11.826 -4.231) 17.673 4.554 ( 8.215 9.963 2.688) 13.190 4.678 ( 9.190 6.538 -3.277) 11.745 4.940 ( 7.935 7.879 0.369) 11.189 5.051 ( 10.898 4.437 -2.337) 11.996 5.598 ( -13.048 3.963 1.600) 13.730 5.912 ( 9.826 -2.349 -4.718) 11.150 6.451 ( -3.634 -0.570 5.359) 6.500 6.621 ( 1.963 -1.795 -2.602) 3.721 8.588 ( -2.668 -1.049 3.140) 4.252 8.710 ( -3.769 -1.152 -4.510) 5.989 9.254 ( 3.233 3.004 5.119) 6.758 9.390 ( -1.767 0.590 -3.383) 3.862 9.441 ( -0.062 1.206 1.968) 2.309 9.573 ( 5.917 2.971 -3.930) 7.699 10.421 ( -0.684 -1.856 5.039) 5.414 10.549 ( -3.361 -0.387 -4.735) 5.819 10.742 ( -3.093 -1.688 -0.843) 3.623 10.797 ( 3.112 -2.853 1.586) 4.509 11.109 ( -5.530 -3.479 4.231) 7.784 11.211 ( -3.038 -3.876 -1.114) 5.049 11.499 ( -5.531 0.248 0.722) 5.584 11.583 ( 1.906 -2.087 -0.187) 2.832 12.095 ( -4.008 2.050 0.437) 4.523 12.219 ( 5.872 -2.022 -0.089) 6.211 12.380 ( -3.142 -3.147 1.610) 4.729 12.404 ( -2.965 -1.833 -0.331) 3.501 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -22.216 8.658 7.231) 24.915 3.172 ( -24.069 3.531 2.452) 24.450 3.757 ( 11.735 -3.580 -4.057) 12.923 4.156 ( 6.652 -10.510 -6.097) 13.852 4.751 ( 0.149 5.495 -4.195) 6.915 4.795 ( 3.224 3.688 -3.249) 5.878 4.976 ( -1.162 3.065 0.303) 3.292 5.331 ( 15.375 5.116 1.322) 16.258 5.652 ( 3.681 12.774 7.514) 15.271 5.995 ( 4.549 1.820 -7.872) 9.272 6.422 ( -2.464 -1.700 4.714) 5.584 6.607 ( 2.283 -4.414 -3.462) 6.056 8.517 ( -5.365 0.976 0.663) 5.493 8.674 ( 0.204 -0.151 1.590) 1.611 9.308 ( -2.307 2.942 -2.276) 4.377 9.366 ( 0.377 -0.893 0.836) 1.280 9.465 ( -0.993 3.569 3.398) 5.027 9.683 ( 5.301 3.464 -3.526) 7.248 10.393 ( -4.381 0.320 -0.487) 4.420 10.416 ( -4.859 -3.155 0.542) 5.819 10.723 ( 1.388 -2.428 0.274) 2.810 10.870 ( 5.992 -3.447 -0.455) 6.927 11.007 ( -5.015 -4.630 4.673) 8.272 11.123 ( 1.128 -4.920 -0.126) 5.049 11.428 ( -5.202 1.474 2.701) 6.044 11.588 ( 1.475 -1.496 -1.235) 2.437 12.047 ( -3.575 -0.037 0.964) 3.702 12.185 ( -5.524 -3.306 -0.518) 6.459 12.316 ( -1.289 -4.492 -1.557) 4.926 12.423 ( 8.061 -2.731 1.455) 8.635 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( -0.000 5.341 19.468) 20.187 3.374 ( -0.000 9.527 15.564) 18.248 4.077 ( 0.000 13.314 -14.041) 19.349 4.107 ( 0.000 -2.384 -21.945) 22.075 4.202 ( 0.000 1.551 -5.864) 6.066 4.236 ( -0.000 0.135 4.666) 4.668 4.650 ( 0.000 -15.729 -0.948) 15.758 4.981 ( 0.000 -8.491 -3.354) 9.129 5.177 ( -0.000 -22.970 12.809) 26.300 6.051 ( -0.000 1.050 1.403) 1.752 6.529 ( 0.000 3.108 -2.883) 4.239 6.730 ( -0.000 3.372 1.428) 3.661 8.529 ( -0.000 -4.202 6.525) 7.761 8.883 ( 0.000 -1.479 -2.558) 2.955 9.023 ( -0.000 5.675 5.205) 7.701 9.234 ( 0.000 -4.431 -1.750) 4.764 9.380 ( 0.000 2.853 -6.828) 7.400 9.501 ( -0.000 -0.181 3.381) 3.385 10.352 ( -0.000 -2.092 2.534) 3.286 10.819 ( 0.000 1.611 -3.778) 4.107 10.937 ( -0.000 1.872 -0.010) 1.872 10.975 ( -0.000 -0.637 2.682) 2.756 11.288 ( 0.000 7.232 -1.466) 7.379 11.379 ( 0.000 -1.767 -0.709) 1.903 11.531 ( -0.000 -2.492 4.273) 4.947 11.648 ( -0.000 2.540 0.917) 2.700 12.073 ( 0.000 2.517 -1.192) 2.785 12.248 ( 0.000 8.984 -3.823) 9.764 12.523 ( -0.000 5.710 1.888) 6.014 12.528 ( 0.000 -5.149 -4.153) 6.615 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.999 ( 4.284 -3.722 11.626) 12.937 3.556 ( 8.714 -2.003 4.916) 10.203 3.876 ( -9.020 -3.683 -11.245) 14.879 4.172 ( 2.932 17.636 -11.225) 21.110 4.216 ( 1.778 10.731 -4.784) 11.883 4.337 ( 1.138 1.827 1.718) 2.754 4.571 ( 2.407 -4.802 7.895) 9.549 4.771 ( -9.374 -9.211 6.252) 14.554 5.253 ( 16.034 -13.232 7.510) 22.104 6.038 ( -2.851 0.278 0.257) 2.876 6.555 ( 1.277 2.376 -1.795) 3.240 6.717 ( -4.001 0.749 -0.507) 4.102 8.536 ( 1.455 -4.573 5.194) 7.071 8.865 ( 2.165 -1.993 -5.819) 6.521 9.093 ( -1.874 3.286 6.879) 7.851 9.231 ( 4.029 -1.491 1.187) 4.457 9.374 ( 1.111 3.004 -6.306) 7.073 9.519 ( -0.829 0.416 2.918) 3.062 10.357 ( 1.215 -2.390 2.700) 3.805 10.741 ( -5.446 -0.453 -3.817) 6.666 10.893 ( -3.664 1.414 -2.402) 4.604 11.030 ( 2.185 -1.003 0.672) 2.496 11.298 ( -3.105 2.310 -2.881) 4.825 11.359 ( -0.950 0.915 -0.651) 1.471 11.522 ( 0.414 -4.030 2.221) 4.620 11.665 ( -0.683 0.752 0.558) 1.159 12.072 ( -0.947 1.439 -1.073) 2.030 12.297 ( -2.529 8.114 -3.273) 9.107 12.456 ( 0.250 -3.708 -2.248) 4.343 12.557 ( -0.924 1.440 -0.575) 1.805 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 9.243 -8.963 2.166) 13.056 3.621 ( -8.212 -5.795 -5.733) 11.571 3.673 ( 9.747 -8.257 -2.120) 12.949 4.276 ( -12.334 3.425 1.895) 12.940 4.367 ( 2.765 15.990 1.895) 16.338 4.386 ( 8.097 11.113 -4.209) 14.379 4.689 ( 2.400 0.536 10.503) 10.787 4.728 ( 5.498 5.948 7.552) 11.074 5.467 ( 15.341 -5.763 2.194) 16.534 5.968 ( -5.856 0.338 -0.087) 5.867 6.574 ( 0.516 -0.054 -2.689) 2.739 6.629 ( -5.377 0.139 0.229) 5.384 8.556 ( 2.574 -4.263 4.048) 6.417 8.816 ( -0.371 -2.539 -7.705) 8.121 9.160 ( 1.262 2.408 8.998) 9.400 9.300 ( 4.272 -1.275 -1.232) 4.625 9.415 ( 2.732 5.212 -2.601) 6.434 9.515 ( -1.837 1.200 0.833) 2.347 10.383 ( 2.232 -2.902 4.236) 5.599 10.615 ( -4.694 -2.288 -2.501) 5.790 10.824 ( -3.378 1.121 -3.828) 5.227 10.992 ( -4.875 -1.014 -2.771) 5.699 11.236 ( -2.408 -1.467 -1.000) 2.992 11.317 ( -3.259 -1.790 -1.693) 4.085 11.510 ( 1.945 -3.380 0.069) 3.900 11.640 ( -2.483 -0.649 0.037) 2.567 12.071 ( 1.367 -0.323 -0.865) 1.650 12.270 ( -5.750 4.914 -0.833) 7.609 12.437 ( 0.785 -1.697 -1.225) 2.235 12.515 ( -2.518 -2.028 -2.029) 3.817 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 12.800 -10.087 -3.418) 16.652 3.417 ( -10.225 0.346 -0.456) 10.241 3.735 ( 11.989 -12.361 -2.834) 17.452 4.046 ( -18.039 2.246 3.456) 18.504 4.585 ( 3.484 9.604 6.035) 11.866 4.600 ( 6.914 9.085 -1.191) 11.479 4.884 ( 9.722 4.630 5.802) 12.231 4.985 ( 5.874 14.840 4.563) 16.600 5.664 ( 12.916 -0.821 -4.968) 13.863 5.850 ( -9.586 3.161 1.422) 10.193 6.530 ( -0.949 -2.838 -0.064) 2.993 6.574 ( -3.018 0.253 -0.409) 3.056 8.589 ( 2.945 -3.601 3.219) 5.657 8.718 ( -3.312 -1.184 -5.905) 6.873 9.278 ( 2.984 1.348 7.347) 8.044 9.340 ( 2.781 0.251 -2.416) 3.692 9.494 ( 2.904 1.533 -3.134) 4.540 9.515 ( -1.075 5.835 1.565) 6.136 10.424 ( 2.139 -3.300 5.689) 6.916 10.523 ( -1.235 -2.911 -2.967) 4.336 10.757 ( -1.817 -0.637 -3.268) 3.793 10.846 ( -8.248 0.329 -2.673) 8.676 11.168 ( -2.796 -4.100 0.705) 5.013 11.202 ( -4.010 -5.257 -2.654) 7.125 11.517 ( 2.640 -2.825 -1.163) 4.037 11.580 ( -3.671 -0.316 0.152) 3.688 12.105 ( 4.229 -1.958 -0.532) 4.690 12.209 ( -5.671 2.439 1.098) 6.270 12.405 ( -2.034 -2.578 -0.509) 3.323 12.419 ( -3.197 -3.800 -2.166) 5.418 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) 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: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.270 ( 10.230 -8.031 -5.188) 14.002 3.270 ( -12.070 4.844 5.188) 14.002 3.802 ( 10.163 -10.684 -6.405) 16.076 3.802 ( -14.334 3.460 6.405) 16.076 4.748 ( 2.800 6.104 -2.508) 7.168 4.748 ( 3.886 5.477 2.508) 7.168 5.136 ( -5.974 11.036 -4.701) 13.401 5.136 ( 12.545 0.344 4.701) 13.401 5.835 ( 10.987 4.364 -9.431) 15.123 5.835 ( -1.714 11.697 9.431) 15.123 6.498 ( -0.066 -4.573 -5.981) 7.529 6.498 ( -3.927 -2.344 5.981) 7.529 8.624 ( -0.615 -0.989 -4.062) 4.225 8.624 ( -0.549 -1.028 4.062) 4.225 9.349 ( -0.623 0.916 -2.339) 2.588 9.349 ( 1.104 -0.081 2.339) 2.588 9.571 ( 5.875 2.083 -4.339) 7.595 9.571 ( -1.134 6.129 4.339) 7.595 10.448 ( -2.071 -1.980 -5.999) 6.648 10.448 ( -0.679 -2.783 5.999) 6.648 10.736 ( 0.884 -1.553 -1.275) 2.196 10.736 ( -1.787 -0.011 1.275) 2.196 11.069 ( -1.853 -6.621 -3.271) 7.613 11.069 ( -4.807 -4.915 3.271) 7.613 11.527 ( 2.571 -2.397 -1.416) 3.790 11.527 ( -3.362 1.028 1.416) 3.790 12.143 ( 2.942 -3.893 -2.692) 5.573 12.143 ( -4.842 0.601 2.692) 5.573 12.326 ( -3.541 -2.646 -0.594) 4.460 12.326 ( -0.521 -4.389 0.594) 4.460 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( -0.000 -15.747 7.837) 17.590 3.395 ( 0.000 -15.897 -2.836) 16.148 3.872 ( 0.000 5.555 -13.952) 15.018 4.193 ( 0.000 5.824 -2.837) 6.478 4.312 ( 0.000 24.250 -8.916) 25.837 4.448 ( -0.000 7.347 6.937) 10.104 4.647 ( -0.000 7.754 15.779) 17.582 4.902 ( -0.000 -23.037 12.991) 26.447 5.000 ( -0.000 6.799 10.181) 12.243 6.055 ( 0.000 -1.284 -0.571) 1.406 6.563 ( 0.000 2.675 -0.640) 2.751 6.733 ( 0.000 -2.257 -2.601) 3.444 8.503 ( -0.000 -5.270 4.142) 6.703 8.790 ( 0.000 -2.071 -6.327) 6.658 9.132 ( -0.000 -2.895 3.283) 4.377 9.252 ( -0.000 5.435 7.024) 8.881 9.353 ( 0.000 3.172 -5.416) 6.277 9.550 ( -0.000 -0.628 3.769) 3.821 10.332 ( -0.000 -2.276 0.925) 2.457 10.750 ( 0.000 0.756 -8.188) 8.223 10.950 ( 0.000 -2.890 -1.056) 3.077 10.965 ( 0.000 0.734 -0.419) 0.845 11.334 ( 0.000 1.471 -5.323) 5.523 11.345 ( 0.000 -0.705 -1.941) 2.065 11.481 ( -0.000 -5.648 0.980) 5.732 11.675 ( -0.000 -0.317 0.186) 0.368 12.083 ( 0.000 0.424 -1.748) 1.799 12.386 ( 0.000 6.976 -3.255) 7.697 12.400 ( 0.000 -0.980 -2.095) 2.313 12.548 ( 0.000 -2.593 -2.631) 3.694 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 6.027 -20.286 1.832) 21.242 3.232 ( 8.664 -25.189 -5.764) 27.254 3.831 ( -7.435 11.942 -5.242) 15.012 4.308 ( 6.750 6.694 -2.080) 9.732 4.515 ( -5.713 8.173 4.241) 10.836 4.539 ( 1.332 23.978 -2.750) 24.172 4.716 ( -1.855 -14.182 14.294) 20.221 4.867 ( 1.381 12.879 14.295) 19.290 5.267 ( 8.643 6.288 9.790) 14.494 6.021 ( -1.344 -1.617 -0.227) 2.115 6.569 ( -1.744 0.262 -1.843) 2.551 6.669 ( -1.044 -2.329 -2.080) 3.292 8.492 ( 1.846 -5.050 3.143) 6.228 8.737 ( 1.106 -2.169 -6.958) 7.372 9.155 ( 3.040 -2.386 4.179) 5.692 9.309 ( -2.058 3.860 2.371) 4.975 9.410 ( 2.953 4.703 1.261) 5.695 9.551 ( -0.691 -1.082 1.706) 2.135 10.332 ( 2.020 -2.574 1.084) 3.447 10.658 ( -4.865 -0.947 -5.696) 7.550 10.874 ( -3.263 0.303 -3.192) 4.574 10.989 ( 0.996 -1.475 -1.547) 2.358 11.251 ( -3.335 -1.833 -6.045) 7.143 11.317 ( -1.253 -2.702 -3.029) 4.248 11.439 ( 1.419 -4.473 -1.113) 4.823 11.660 ( -1.021 -1.217 0.204) 1.602 12.058 ( -0.981 -0.603 -1.694) 2.048 12.360 ( -0.031 -3.038 -0.224) 3.046 12.426 ( -2.651 4.679 -3.349) 6.335 12.493 ( -0.309 -1.417 -3.644) 3.922 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 13.250 -19.105 -4.290) 23.642 3.151 ( 14.208 -24.420 -3.816) 28.509 3.791 ( -8.938 10.992 1.492) 14.246 4.325 ( -8.178 -2.834 2.504) 9.010 4.594 ( 3.101 11.473 3.283) 12.329 4.686 ( 1.912 0.617 8.763) 8.990 4.840 ( 4.651 11.910 2.497) 13.027 5.125 ( 2.702 16.898 8.540) 19.125 5.481 ( 6.286 6.206 -0.358) 8.841 5.988 ( -3.077 0.578 2.924) 4.284 6.487 ( -1.486 -3.240 -4.590) 5.811 6.647 ( -1.952 0.525 1.551) 2.548 8.503 ( 3.015 -4.668 1.564) 5.773 8.696 ( 0.750 -1.145 -5.265) 5.440 9.228 ( 4.678 -1.798 3.306) 6.004 9.340 ( 0.205 3.610 1.620) 3.962 9.464 ( 0.005 -0.801 -1.023) 1.299 9.582 ( 1.642 4.796 2.827) 5.805 10.360 ( 3.424 -3.594 2.180) 5.422 10.523 ( -4.552 -3.384 -3.213) 6.518 10.798 ( -4.080 0.915 -3.431) 5.408 10.943 ( -4.007 0.341 -1.548) 4.309 11.131 ( -1.965 -5.184 -6.062) 8.215 11.224 ( -3.894 -2.795 -1.949) 5.174 11.425 ( 2.913 -3.761 -2.667) 5.454 11.623 ( -2.164 -1.025 0.521) 2.451 12.039 ( 1.132 -1.392 -0.693) 1.923 12.290 ( -3.400 -5.377 -0.560) 6.386 12.378 ( 0.068 -4.187 -1.487) 4.444 12.469 ( -4.407 6.307 -2.462) 8.078 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.000 -27.367 3.047) 27.536 2.840 ( 0.000 -28.800 -7.721) 29.817 4.031 ( 0.000 17.326 -3.086) 17.599 4.267 ( 0.000 -0.883 -0.455) 0.993 4.587 ( -0.000 -18.896 6.132) 19.866 4.689 ( -0.000 9.368 6.783) 11.566 4.764 ( -0.000 27.463 -3.430) 27.676 5.086 ( -0.000 15.511 13.622) 20.643 5.431 ( -0.000 13.077 19.025) 23.086 5.995 ( 0.000 -3.057 -1.287) 3.317 6.590 ( 0.000 -6.336 -5.466) 8.368 6.615 ( -0.000 2.054 1.485) 2.534 8.449 ( -0.000 -4.331 3.030) 5.285 8.658 ( 0.000 -1.926 -7.246) 7.498 9.132 ( -0.000 -2.189 4.388) 4.904 9.379 ( 0.000 4.539 -2.235) 5.059 9.450 ( -0.000 3.025 8.523) 9.044 9.533 ( 0.000 -4.043 0.043) 4.043 10.296 ( 0.000 -1.142 -0.561) 1.273 10.659 ( 0.000 -0.999 -6.850) 6.923 10.862 ( 0.000 -2.934 -2.434) 3.812 10.973 ( 0.000 1.525 -0.958) 1.801 11.196 ( 0.000 -6.656 -7.085) 9.721 11.292 ( 0.000 0.794 -4.848) 4.913 11.369 ( 0.000 -4.797 -2.383) 5.356 11.659 ( -0.000 -1.294 0.709) 1.476 12.052 ( 0.000 -0.567 -2.292) 2.361 12.321 ( 0.000 -1.939 0.008) 1.939 12.373 ( 0.000 -9.099 -5.337) 10.548 12.557 ( 0.000 10.439 -2.110) 10.650 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 7.796 -27.721 -0.815) 28.808 2.624 ( 13.004 -29.282 -3.698) 32.253 4.071 ( -7.461 8.293 0.647) 11.174 4.201 ( 3.673 -18.614 -2.637) 19.155 4.601 ( 6.792 2.226 4.207) 8.294 4.793 ( -4.064 10.411 6.402) 12.880 5.020 ( 0.194 25.997 -2.410) 26.109 5.324 ( -0.118 16.763 10.056) 19.549 5.599 ( -5.352 8.204 10.983) 14.717 6.006 ( 3.206 -0.482 3.295) 4.622 6.455 ( -2.635 -5.540 -5.403) 8.175 6.664 ( 1.229 1.113 1.797) 2.445 8.440 ( 0.951 -3.407 2.471) 4.315 8.616 ( 2.133 -1.122 -6.494) 6.926 9.166 ( 3.011 -1.904 4.151) 5.470 9.403 ( -1.364 4.828 0.538) 5.045 9.448 ( -1.571 -4.540 -0.432) 4.824 9.578 ( 4.570 0.562 4.749) 6.615 10.301 ( 1.494 -0.520 -0.192) 1.594 10.548 ( -4.705 -3.268 -5.635) 8.035 10.821 ( -0.952 -1.429 -2.637) 3.147 10.969 ( -0.593 -0.999 -0.633) 1.322 11.064 ( -1.454 -7.216 -6.374) 9.737 11.266 ( -2.719 4.629 -3.894) 6.632 11.319 ( 2.016 -4.742 -3.608) 6.290 11.646 ( -1.076 -0.759 1.214) 1.792 12.022 ( -0.648 -0.678 -1.496) 1.765 12.230 ( -1.451 -10.121 -4.320) 11.100 12.330 ( 1.495 -1.306 1.106) 2.273 12.615 ( -3.577 10.087 -1.882) 10.867 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -0.000 -33.620 6.591) 34.260 2.155 ( 0.000 -31.926 -6.301) 32.542 3.747 ( 0.000 -40.860 -9.688) 41.993 4.342 ( -0.000 16.592 -1.682) 16.677 4.610 ( -0.000 6.917 6.079) 9.208 4.965 ( -0.000 9.641 4.690) 10.722 5.262 ( 0.000 27.745 -3.865) 28.013 5.553 ( -0.000 14.632 10.772) 18.170 5.863 ( -0.000 7.180 15.502) 17.084 5.938 ( -0.000 -1.245 0.281) 1.276 6.368 ( 0.000 -8.586 -6.367) 10.690 6.685 ( -0.000 2.685 2.700) 3.808 8.432 ( -0.000 -1.691 3.686) 4.055 8.543 ( 0.000 -0.434 -6.792) 6.806 9.150 ( -0.000 -1.816 4.309) 4.677 9.399 ( 0.000 -5.784 -2.529) 6.313 9.477 ( -0.000 5.127 -0.048) 5.127 9.538 ( -0.000 -5.052 6.651) 8.352 10.296 ( 0.000 2.004 -0.480) 2.061 10.514 ( 0.000 -3.994 -7.158) 8.197 10.801 ( 0.000 -0.598 -1.191) 1.333 10.944 ( 0.000 -3.515 -2.028) 4.058 10.955 ( 0.000 -7.419 -6.635) 9.953 11.224 ( 0.000 -5.794 -3.726) 6.889 11.351 ( -0.000 9.950 -0.846) 9.986 11.661 ( -0.000 0.309 1.400) 1.434 12.005 ( 0.000 -1.892 -3.197) 3.714 12.120 ( 0.000 -8.516 -3.189) 9.093 12.328 ( -0.000 0.625 2.878) 2.945 12.736 ( 0.000 10.461 -1.855) 10.624 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) 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: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.000 0.000 39.603) 39.603 1.593 ( -0.000 0.000 39.603) 39.603 2.074 ( -0.000 0.000 50.573) 50.573 4.858 ( 0.000 -0.000 -16.140) 16.140 4.858 ( 0.000 -0.000 -16.140) 16.140 4.980 ( 0.000 -0.000 -3.743) 3.743 5.778 ( -0.000 0.000 6.215) 6.215 5.778 ( -0.000 0.000 6.215) 6.215 5.784 ( 0.000 -0.000 -8.442) 8.442 6.335 ( 0.000 -0.000 -2.494) 2.494 6.335 ( 0.000 -0.000 -2.494) 2.494 6.653 ( 0.000 -0.000 -12.066) 12.066 8.568 ( -0.000 0.000 3.129) 3.129 8.568 ( -0.000 0.000 3.129) 3.129 9.099 ( -0.000 0.000 1.470) 1.470 9.099 ( -0.000 0.000 1.470) 1.470 9.215 ( -0.000 0.000 2.947) 2.947 9.673 ( 0.000 -0.000 -0.912) 0.912 10.423 ( -0.000 0.000 4.162) 4.162 10.423 ( -0.000 0.000 4.162) 4.162 10.764 ( -0.000 0.000 0.277) 0.277 10.764 ( -0.000 0.000 0.277) 0.277 11.015 ( -0.000 0.000 0.841) 0.841 11.288 ( -0.000 0.000 13.041) 13.041 11.584 ( 0.000 -0.000 -3.060) 3.060 11.584 ( 0.000 -0.000 -3.060) 3.060 11.877 ( 0.000 -0.000 -1.295) 1.295 11.877 ( 0.000 -0.000 -1.295) 1.295 12.101 ( 0.000 -0.000 -15.597) 15.597 13.054 ( 0.000 -0.000 -4.580) 4.580 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -7.985 -4.610 38.468) 39.558 2.010 ( 11.865 6.850 35.126) 37.703 2.813 ( 26.204 15.129 38.451) 48.928 4.534 ( -11.486 -6.631 -13.258) 18.753 4.896 ( 5.291 3.055 -17.707) 18.731 4.947 ( -0.976 -0.564 -7.224) 7.312 5.573 ( -8.390 -4.844 1.117) 9.752 5.768 ( 1.394 0.805 -3.772) 4.101 6.018 ( 5.945 3.433 4.292) 8.096 6.070 ( -15.420 -8.903 -4.292) 18.315 6.347 ( -1.309 -0.756 -3.364) 3.688 6.607 ( 2.625 1.515 -8.794) 9.302 8.535 ( -1.959 -1.131 5.132) 5.609 8.663 ( 3.544 2.046 3.022) 5.087 9.058 ( -0.786 -0.454 0.120) 0.915 9.175 ( 3.076 1.776 0.606) 3.603 9.304 ( 5.845 3.375 1.349) 6.883 9.635 ( -2.528 -1.459 -1.621) 3.339 10.432 ( -0.198 -0.114 5.116) 5.121 10.483 ( 0.570 0.329 4.867) 4.911 10.773 ( 0.700 0.404 0.335) 0.875 10.787 ( 1.204 0.695 0.570) 1.503 10.970 ( -3.841 -2.218 1.598) 4.714 11.332 ( -1.532 -0.884 11.373) 11.509 11.621 ( 1.652 0.954 -1.928) 2.713 11.624 ( 5.237 3.023 1.447) 6.217 11.786 ( -6.174 -3.565 -4.599) 8.484 11.876 ( 1.336 0.771 -3.018) 3.389 12.064 ( 4.107 2.371 -11.784) 12.703 12.978 ( -3.661 -2.114 -5.713) 7.107 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 11.891 6.865 24.479) 28.067 2.536 ( 16.151 9.325 27.907) 33.565 3.555 ( 20.383 11.768 23.795) 33.469 4.187 ( -12.220 -7.055 -10.717) 17.719 4.837 ( -3.365 -1.943 -11.867) 12.487 4.838 ( -2.079 -1.200 -13.550) 13.761 5.440 ( -1.644 -0.949 -7.126) 7.374 5.656 ( -16.947 -9.785 -3.136) 19.819 5.825 ( 4.877 2.816 0.327) 5.641 6.005 ( -6.378 -3.682 -2.720) 7.851 6.349 ( 2.575 1.487 -1.809) 3.481 6.629 ( 1.698 0.980 -2.449) 3.137 8.551 ( -0.251 -0.145 7.550) 7.556 8.751 ( 2.100 1.212 2.633) 3.579 9.072 ( 2.635 1.521 -1.518) 3.400 9.243 ( 2.982 1.722 -1.735) 3.856 9.462 ( 7.665 4.426 -0.913) 8.898 9.553 ( -3.070 -1.772 -2.775) 4.502 10.475 ( -4.358 -2.516 4.252) 6.589 10.479 ( 0.614 0.355 7.738) 7.771 10.786 ( 0.294 0.170 -0.407) 0.530 10.817 ( 0.374 0.216 2.104) 2.148 10.926 ( -0.384 -0.222 3.484) 3.513 11.393 ( 1.389 0.802 7.730) 7.895 11.530 ( -7.868 -4.543 -6.547) 11.199 11.688 ( -0.448 -0.259 1.010) 1.134 11.783 ( 5.867 3.387 6.289) 9.244 11.895 ( 2.434 1.405 -2.697) 3.895 12.092 ( 3.582 2.068 -8.016) 9.020 12.827 ( -6.313 -3.645 -5.265) 8.992 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 22.690 13.100 12.434) 29.001 3.058 ( 15.524 8.963 19.957) 26.826 3.871 ( -10.120 -5.843 -6.161) 13.210 3.982 ( 6.435 3.715 9.609) 12.147 4.646 ( -4.717 -2.723 -18.255) 19.051 4.649 ( -6.477 -3.739 -7.746) 10.768 5.246 ( -11.210 -6.472 -5.716) 14.151 5.475 ( 5.641 3.257 -14.132) 15.561 5.812 ( -8.301 -4.793 -2.146) 9.823 6.007 ( 8.906 5.142 6.132) 11.973 6.350 ( -1.626 -0.939 -4.206) 4.606 6.633 ( -1.362 -0.786 2.068) 2.598 8.617 ( 1.281 0.740 8.710) 8.835 8.770 ( -1.648 -0.952 1.513) 2.431 9.155 ( 5.311 3.066 -1.983) 6.445 9.280 ( 2.017 1.165 -4.362) 4.945 9.479 ( -1.071 -0.618 -4.309) 4.483 9.608 ( 5.505 3.178 -3.078) 7.062 10.377 ( -5.061 -2.922 4.140) 7.162 10.544 ( -0.308 -0.178 8.681) 8.688 10.780 ( -0.089 -0.051 -0.511) 0.521 10.828 ( -0.988 -0.570 4.151) 4.305 10.989 ( 2.423 1.399 5.559) 6.223 11.300 ( -8.710 -5.029 -3.477) 10.642 11.482 ( 2.298 1.327 6.065) 6.620 11.680 ( -1.647 -0.951 1.825) 2.636 11.926 ( 4.086 2.359 2.611) 5.392 11.989 ( 5.725 3.305 3.842) 7.646 12.104 ( 1.017 0.587 -5.436) 5.562 12.647 ( -6.833 -3.945 -2.598) 8.307 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 24.697 14.259 6.348) 29.215 3.362 ( -1.531 -0.884 6.725) 6.953 3.764 ( 5.080 2.933 5.368) 7.951 3.881 ( -16.630 -9.601 -0.106) 19.203 4.433 ( -0.999 -0.577 -22.038) 22.068 4.591 ( 4.833 2.790 -4.635) 7.254 5.043 ( -2.673 -1.543 -6.126) 6.859 5.557 ( 10.199 5.888 -18.394) 21.841 5.600 ( -10.809 -6.241 -0.671) 12.499 6.221 ( -6.180 -3.568 -5.733) 9.154 6.267 ( 9.607 5.546 6.713) 12.966 6.599 ( -3.538 -2.043 5.332) 6.718 8.697 ( 0.574 0.331 6.454) 6.488 8.706 ( -4.418 -2.550 1.062) 5.210 9.247 ( 2.914 1.683 -1.726) 3.782 9.279 ( 1.277 0.737 -6.840) 6.997 9.471 ( 3.852 2.224 -6.151) 7.591 9.638 ( -1.208 -0.698 -1.743) 2.233 10.363 ( 1.801 1.040 4.112) 4.608 10.524 ( -4.538 -2.620 1.173) 5.369 10.813 ( 1.462 0.844 5.595) 5.844 10.832 ( -1.173 -0.677 5.472) 5.637 11.077 ( 1.426 0.824 7.264) 7.448 11.117 ( -6.637 -3.832 1.385) 7.788 11.566 ( 2.018 1.165 4.655) 5.205 11.625 ( -4.244 -2.450 1.154) 5.035 12.054 ( 6.165 3.559 2.714) 7.618 12.065 ( -1.860 -1.074 -2.788) 3.519 12.144 ( 5.140 2.967 4.790) 7.626 12.502 ( -5.752 -3.321 1.534) 6.817 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.138 ( -16.645 -9.610 -1.077) 19.250 3.382 ( -25.038 -14.456 -1.478) 28.949 3.522 ( 21.470 12.395 3.181) 24.994 4.039 ( 11.681 6.744 6.352) 14.909 4.405 ( 9.973 5.758 -14.819) 18.767 4.699 ( 6.682 3.858 -6.045) 9.802 5.066 ( 8.272 4.776 -6.580) 11.599 5.252 ( -19.812 -11.438 -3.192) 23.098 5.681 ( 11.225 6.481 -18.982) 22.985 6.059 ( -4.960 -2.863 -1.911) 6.037 6.493 ( 7.165 4.137 3.684) 9.056 6.546 ( -4.589 -2.650 6.526) 8.407 8.608 ( -4.762 -2.749 2.332) 5.972 8.681 ( -3.876 -2.238 -1.271) 4.653 9.254 ( -0.504 -0.291 -2.740) 2.801 9.282 ( 3.100 1.790 -4.396) 5.669 9.559 ( 6.531 3.771 -7.180) 10.413 9.574 ( -3.908 -2.257 2.172) 5.008 10.396 ( -5.589 -3.227 -1.792) 6.698 10.468 ( 3.518 2.031 4.365) 5.962 10.859 ( -1.244 -0.718 3.930) 4.184 10.861 ( 1.332 0.769 4.439) 4.698 11.036 ( -3.166 -1.828 7.982) 8.780 11.138 ( -0.171 -0.099 7.400) 7.403 11.503 ( -6.624 -3.824 -0.233) 7.653 11.628 ( 1.292 0.746 2.931) 3.289 12.011 ( -1.883 -1.087 0.861) 2.338 12.219 ( 5.088 2.938 4.408) 7.345 12.291 ( 6.916 3.993 2.500) 8.368 12.393 ( -6.107 -3.526 4.432) 8.328 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -23.928 -13.815 -6.059) 28.286 2.770 ( -27.932 -16.127 -0.339) 32.255 3.976 ( 17.073 9.857 3.047) 19.948 4.243 ( -2.147 -1.240 2.132) 3.270 4.619 ( 0.247 0.142 -1.706) 1.730 4.806 ( 1.401 0.809 -3.674) 4.014 4.818 ( 7.805 4.507 -6.628) 11.188 5.289 ( 14.346 8.283 -7.807) 18.313 5.801 ( 9.550 5.514 -18.215) 21.293 5.977 ( -2.495 -1.440 0.575) 2.938 6.474 ( -5.711 -3.297 6.554) 9.297 6.629 ( 3.873 2.236 0.234) 4.479 8.541 ( -2.876 -1.660 4.733) 5.782 8.542 ( -5.051 -2.916 -5.763) 8.199 9.209 ( -1.384 -0.799 -3.645) 3.980 9.362 ( 4.894 2.826 -0.919) 5.726 9.498 ( -4.552 -2.628 3.336) 6.225 9.618 ( 2.182 1.260 -8.424) 8.793 10.293 ( -2.213 -1.278 -0.255) 2.568 10.529 ( -1.329 -0.767 6.569) 6.746 10.826 ( -2.130 -1.230 1.191) 2.732 10.942 ( 2.529 1.460 2.091) 3.592 11.026 ( -4.228 -2.441 9.932) 11.067 11.191 ( 2.681 1.548 5.059) 5.931 11.346 ( -6.727 -3.884 0.130) 7.769 11.659 ( 0.404 0.233 0.752) 0.885 11.998 ( -0.543 -0.313 3.070) 3.134 12.270 ( -7.705 -4.448 5.126) 10.267 12.308 ( 1.752 1.011 1.314) 2.412 12.506 ( 9.722 5.613 2.818) 11.575 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -0.000 -10.208 41.157) 42.404 2.121 ( -0.000 5.926 35.745) 36.233 3.067 ( -0.000 26.722 34.424) 43.579 4.518 ( 0.000 -5.165 -15.471) 16.310 4.678 ( 0.000 -2.889 -15.387) 15.656 4.910 ( 0.000 -0.743 -12.101) 12.124 5.601 ( -0.000 -13.394 3.531) 13.852 5.687 ( 0.000 0.235 -4.929) 4.935 6.067 ( 0.000 -14.727 -7.027) 16.318 6.091 ( -0.000 10.013 5.106) 11.240 6.321 ( -0.000 -3.529 0.828) 3.625 6.505 ( 0.000 1.293 -11.868) 11.938 8.569 ( -0.000 -2.258 5.947) 6.362 8.678 ( -0.000 3.435 3.435) 4.858 9.042 ( 0.000 -2.752 -0.745) 2.851 9.193 ( 0.000 5.155 -1.159) 5.284 9.293 ( -0.000 3.032 2.375) 3.851 9.624 ( 0.000 -2.963 -1.721) 3.427 10.440 ( -0.000 -2.430 4.609) 5.210 10.549 ( -0.000 4.358 5.639) 7.127 10.794 ( 0.000 2.521 -0.439) 2.559 10.796 ( -0.000 3.570 1.044) 3.720 10.987 ( -0.000 -3.209 2.053) 3.810 11.421 ( -0.000 -2.362 11.945) 12.176 11.502 ( 0.000 -1.680 -1.405) 2.190 11.733 ( 0.000 -6.959 -6.497) 9.520 11.746 ( -0.000 12.147 3.859) 12.745 11.897 ( 0.000 3.715 -3.392) 5.031 11.972 ( 0.000 4.847 -11.710) 12.674 12.939 ( 0.000 -3.231 -7.510) 8.176 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -3.580 3.019 35.120) 35.431 2.554 ( 12.967 6.987 31.447) 34.726 3.584 ( 10.788 16.561 22.355) 29.840 4.250 ( -10.881 -4.730 -12.769) 17.430 4.649 ( 7.727 -2.668 -17.348) 19.178 4.770 ( -2.225 -5.620 -15.550) 16.683 5.420 ( -4.992 -11.434 -0.858) 12.506 5.713 ( -0.433 -6.419 -4.945) 8.114 5.774 ( -5.202 -9.945 -0.971) 11.265 6.093 ( -6.874 -1.461 -1.248) 7.137 6.340 ( 1.201 5.620 1.501) 5.940 6.530 ( 6.583 -0.434 -5.305) 8.466 8.592 ( 0.127 -1.750 7.992) 8.182 8.753 ( 1.859 3.085 3.177) 4.803 9.023 ( 1.779 -1.627 -1.811) 3.015 9.231 ( 0.380 4.316 -2.725) 5.119 9.378 ( 4.924 2.003 0.331) 5.327 9.564 ( -1.918 -2.347 -2.179) 3.733 10.458 ( 1.430 -3.597 5.415) 6.657 10.605 ( -3.004 3.518 5.603) 7.266 10.806 ( -1.009 2.582 -1.177) 3.012 10.851 ( -0.123 5.161 1.336) 5.332 10.964 ( -1.056 -0.771 4.036) 4.243 11.442 ( -0.816 0.679 6.837) 6.919 11.537 ( -0.596 -2.346 -4.129) 4.786 11.608 ( 1.015 -5.630 0.005) 5.721 11.881 ( -0.272 5.072 -1.383) 5.264 11.906 ( -1.180 10.663 3.955) 11.434 12.011 ( 4.242 5.442 -7.674) 10.320 12.826 ( -3.047 -3.985 -7.729) 9.214 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 8.215 12.491 23.897) 28.188 3.042 ( 13.479 9.034 24.249) 29.177 3.951 ( -7.367 -2.190 -6.593) 10.127 3.968 ( 5.159 3.693 8.889) 10.922 4.523 ( -2.150 -8.231 -22.251) 23.822 4.619 ( 0.475 -1.958 -13.093) 13.247 5.222 ( -2.921 -12.025 -6.904) 14.170 5.370 ( -7.854 -12.577 -6.426) 16.160 5.872 ( 3.368 -0.007 2.778) 4.365 5.955 ( -1.586 -0.569 -0.372) 1.726 6.390 ( -2.880 4.933 -0.391) 5.725 6.598 ( 4.391 -1.874 -0.600) 4.812 8.644 ( 1.410 -1.915 8.942) 9.253 8.813 ( -0.800 2.293 2.714) 3.642 9.061 ( 5.349 -0.038 -2.357) 5.845 9.251 ( 0.547 3.109 -4.834) 5.773 9.443 ( 1.393 -2.448 -1.980) 3.443 9.536 ( 2.852 2.035 -3.132) 4.699 10.451 ( -2.714 -4.151 5.385) 7.321 10.611 ( -2.114 0.930 6.935) 7.310 10.794 ( -1.303 1.548 -1.531) 2.537 10.891 ( -1.866 3.818 2.478) 4.919 11.022 ( 1.637 4.011 5.502) 7.002 11.369 ( -7.275 -3.139 -4.978) 9.357 11.503 ( 1.276 1.504 5.614) 5.950 11.651 ( 2.981 -3.231 3.540) 5.644 11.913 ( 2.071 3.682 -2.063) 4.701 12.012 ( 0.572 5.631 0.657) 5.698 12.109 ( 1.115 9.221 1.242) 9.371 12.678 ( -4.298 -3.891 -5.500) 7.991 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.815 ( 16.281 15.215 13.879) 26.252 3.429 ( 4.052 5.967 13.131) 14.982 3.779 ( -2.162 0.448 2.486) 3.326 4.016 ( -7.227 -6.896 -0.876) 10.027 4.306 ( -0.414 -1.482 -20.265) 20.323 4.508 ( 0.734 -0.674 -9.256) 9.310 4.992 ( -2.859 -9.322 -7.795) 12.483 5.234 ( 8.397 -8.497 -12.327) 17.165 5.770 ( -9.326 1.947 -2.519) 9.854 6.095 ( 9.327 -4.566 1.656) 10.516 6.353 ( -5.152 5.800 0.531) 7.776 6.627 ( 1.101 -2.561 2.552) 3.779 8.693 ( 0.659 -3.428 6.028) 6.965 8.809 ( -3.990 2.148 3.231) 5.565 9.144 ( 5.892 -1.075 -3.271) 6.825 9.257 ( 0.695 3.520 -4.771) 5.970 9.413 ( 0.486 0.739 -4.780) 4.861 9.591 ( 3.648 -1.049 -3.040) 4.863 10.400 ( -2.543 -1.570 6.146) 6.834 10.602 ( -4.269 -0.107 1.259) 4.452 10.809 ( 2.166 -0.512 4.416) 4.945 10.896 ( -2.605 1.243 2.936) 4.117 11.130 ( 1.024 4.125 6.477) 7.747 11.208 ( -6.466 -1.323 -0.274) 6.606 11.572 ( 1.540 0.497 4.578) 4.856 11.658 ( -1.202 -2.717 1.986) 3.573 12.003 ( 4.948 3.167 -0.031) 5.875 12.047 ( 0.283 2.314 -1.832) 2.965 12.222 ( -0.934 8.419 5.448) 10.071 12.555 ( -3.654 -2.917 -0.987) 4.778 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -5.165 -2.384 0.399) 5.703 3.329 ( 8.558 5.685 6.504) 12.160 3.684 ( -21.721 -7.328 0.385) 22.927 3.985 ( 9.641 9.035 8.110) 15.503 4.236 ( 6.360 8.890 -16.334) 19.654 4.552 ( 7.836 -0.979 -5.805) 9.801 4.915 ( 6.267 -0.959 -7.779) 10.035 5.236 ( 8.179 -9.813 -13.046) 18.259 5.573 ( -11.259 2.371 -7.873) 13.941 6.090 ( -1.016 -3.084 -3.822) 5.015 6.424 ( 4.106 1.545 5.685) 7.181 6.627 ( -1.038 -1.014 3.669) 3.946 8.662 ( -3.064 -3.335 3.112) 5.495 8.749 ( -6.019 -0.307 -0.883) 6.091 9.194 ( 4.113 -0.403 -1.610) 4.436 9.272 ( -0.777 2.821 -2.677) 3.966 9.446 ( 5.301 3.744 -7.009) 9.552 9.589 ( 0.217 -3.134 -0.493) 3.180 10.424 ( -0.049 -1.097 4.863) 4.986 10.513 ( -4.354 2.454 -1.299) 5.164 10.863 ( -1.329 -2.929 2.128) 3.857 10.883 ( 2.111 -2.134 6.729) 7.368 11.121 ( -4.067 -0.141 4.947) 6.406 11.214 ( -0.906 2.251 6.623) 7.054 11.566 ( -4.856 -3.489 0.330) 5.988 11.632 ( 0.841 -0.133 2.682) 2.814 12.028 ( -0.739 0.017 -0.068) 0.743 12.172 ( 7.775 4.155 2.558) 9.179 12.305 ( -0.866 5.113 4.380) 6.788 12.475 ( -3.983 -2.708 3.041) 5.696 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( -22.042 -11.482 -2.318) 24.961 3.182 ( -29.439 -5.227 -0.067) 29.900 3.756 ( 18.314 5.685 2.658) 19.359 4.258 ( 5.605 8.762 3.508) 10.977 4.497 ( 16.114 13.976 -2.396) 21.465 4.647 ( 9.648 0.122 -6.830) 11.822 4.953 ( -16.761 -8.964 -9.369) 21.191 5.072 ( 11.520 5.572 -7.494) 14.830 5.508 ( 9.057 0.315 -13.301) 16.095 6.037 ( -1.648 0.928 -2.455) 3.099 6.495 ( 1.024 -4.954 5.716) 7.633 6.639 ( -0.045 2.437 1.276) 2.751 8.568 ( -5.699 -3.124 -2.665) 7.024 8.633 ( -4.824 0.170 2.345) 5.366 9.220 ( -1.682 1.172 -2.723) 3.409 9.303 ( 4.107 2.190 0.270) 4.662 9.512 ( 1.620 -0.729 -4.604) 4.935 9.562 ( 1.053 1.080 -1.612) 2.207 10.353 ( -5.484 0.645 -0.788) 5.577 10.548 ( 1.460 -1.468 4.993) 5.405 10.833 ( 0.589 -3.296 1.202) 3.557 10.935 ( 1.599 0.250 3.804) 4.134 11.105 ( -2.016 -2.891 8.498) 9.200 11.233 ( -2.172 -0.491 5.554) 5.984 11.428 ( -6.676 -2.933 0.088) 7.292 11.655 ( 0.566 -0.858 0.986) 1.425 12.021 ( -0.625 -0.127 1.858) 1.964 12.334 ( -0.575 2.922 2.843) 4.117 12.358 ( 0.171 -3.176 3.230) 4.533 12.418 ( 3.155 1.445 3.765) 5.120 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -0.000 2.360 36.912) 36.987 2.714 ( -0.000 10.290 31.800) 33.424 3.754 ( -0.000 11.301 12.570) 16.903 4.264 ( 0.000 -1.412 -13.789) 13.861 4.383 ( 0.000 -4.087 -21.166) 21.557 4.611 ( 0.000 -9.880 -14.268) 17.355 5.324 ( 0.000 -17.024 0.154) 17.024 5.640 ( 0.000 -18.017 -8.323) 19.846 5.669 ( -0.000 -0.805 1.004) 1.287 6.130 ( -0.000 -8.245 4.715) 9.498 6.417 ( 0.000 3.601 -8.737) 9.450 6.435 ( -0.000 9.233 4.331) 10.198 8.622 ( -0.000 -2.608 8.986) 9.356 8.795 ( -0.000 4.190 3.612) 5.532 8.972 ( 0.000 -2.359 -2.074) 3.141 9.257 ( 0.000 5.128 -4.861) 7.066 9.349 ( -0.000 0.079 0.480) 0.486 9.543 ( 0.000 -2.571 -1.217) 2.845 10.442 ( -0.000 -3.529 4.980) 6.103 10.701 ( -0.000 4.099 3.539) 5.415 10.838 ( 0.000 3.215 -1.713) 3.643 10.925 ( -0.000 6.640 1.280) 6.763 10.990 ( -0.000 0.150 4.572) 4.574 11.496 ( 0.000 1.165 -4.230) 4.387 11.522 ( -0.000 -0.519 8.225) 8.241 11.540 ( 0.000 -3.692 -0.415) 3.715 11.932 ( 0.000 4.635 -3.271) 5.673 11.959 ( 0.000 6.998 -8.260) 10.826 12.085 ( -0.000 13.025 7.615) 15.088 12.757 ( 0.000 -4.095 -8.994) 9.882 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -1.418 9.239 31.282) 32.648 3.107 ( 9.018 10.495 27.620) 30.893 3.923 ( 5.136 2.832 1.431) 6.037 4.051 ( -8.217 -0.079 -9.168) 12.312 4.257 ( 2.950 -7.513 -28.646) 29.762 4.474 ( 3.250 -5.094 -8.428) 10.370 5.120 ( -3.661 -16.523 -0.897) 16.947 5.322 ( -8.214 -17.725 -6.714) 20.657 5.744 ( 8.672 -5.097 3.624) 10.691 6.027 ( -6.016 -2.855 1.733) 6.881 6.469 ( 5.298 1.412 -2.942) 6.223 6.527 ( -2.112 7.744 1.867) 8.241 8.658 ( 0.601 -3.374 9.395) 10.001 8.869 ( 0.487 4.471 3.039) 5.427 8.964 ( 3.036 -1.659 -1.501) 3.771 9.255 ( -0.883 3.583 -5.646) 6.745 9.373 ( 3.128 -1.616 -0.932) 3.642 9.511 ( -0.630 -0.618 -1.628) 1.852 10.452 ( 1.115 -3.960 5.578) 6.931 10.717 ( -3.589 1.993 2.150) 4.634 10.831 ( -2.350 2.232 -1.464) 3.556 10.977 ( -1.084 4.311 1.533) 4.702 11.064 ( 1.995 5.148 3.835) 6.722 11.408 ( -3.866 -1.712 -5.875) 7.238 11.545 ( -0.310 1.541 5.392) 5.617 11.605 ( 2.814 -0.795 4.758) 5.585 11.931 ( -1.043 5.261 -2.712) 6.010 12.023 ( 2.195 6.841 -5.741) 9.197 12.248 ( -0.540 11.238 6.634) 13.061 12.646 ( -1.558 -3.666 -7.938) 8.881 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) 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: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 4.760 12.144 22.450) 25.964 3.506 ( 7.049 9.205 16.329) 20.026 3.875 ( -7.058 1.591 -1.104) 7.318 3.970 ( -0.050 -4.034 -12.947) 13.561 4.113 ( 8.608 -2.185 -11.568) 14.584 4.431 ( 0.266 -1.030 -11.582) 11.631 4.895 ( -3.822 -13.062 -2.227) 13.790 5.011 ( -2.367 -14.561 -6.584) 16.155 5.872 ( 10.607 -9.101 2.886) 14.271 5.919 ( -6.906 2.091 -0.203) 7.219 6.516 ( -5.520 5.747 1.471) 8.103 6.560 ( 4.024 -0.561 -1.038) 4.193 8.689 ( 0.627 -4.063 7.657) 8.690 8.906 ( -2.329 2.645 -0.103) 3.526 9.022 ( 5.174 -0.772 1.085) 5.343 9.250 ( 0.726 4.082 -5.104) 6.575 9.393 ( 1.314 -1.098 -0.715) 1.855 9.495 ( 1.715 -0.591 -4.138) 4.518 10.459 ( -0.888 -3.109 6.553) 7.307 10.671 ( -3.617 -0.062 0.341) 3.633 10.811 ( -0.686 0.470 1.379) 1.610 10.978 ( -3.682 2.834 -1.119) 4.779 11.180 ( 2.473 4.413 4.074) 6.495 11.296 ( -4.965 0.104 -1.602) 5.218 11.587 ( 0.383 0.100 4.298) 4.316 11.651 ( 0.716 -1.408 2.401) 2.874 11.977 ( 2.046 4.440 -0.297) 4.897 12.068 ( -0.230 5.430 -4.247) 6.897 12.363 ( -1.566 8.163 4.917) 9.658 12.552 ( -1.072 -2.465 -4.016) 4.833 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.240 ( 9.959 8.187 12.481) 17.944 3.470 ( -12.547 -6.428 -4.887) 14.921 3.926 ( -6.742 5.152 -0.010) 8.485 3.989 ( 7.015 8.995 11.263) 16.031 4.148 ( 3.259 4.692 -10.520) 11.971 4.356 ( 5.599 -3.125 -9.063) 11.102 4.764 ( 2.564 -4.215 -3.960) 6.327 4.910 ( 8.101 -7.992 -9.494) 14.820 5.773 ( -11.820 1.937 -3.103) 12.374 5.955 ( 7.487 -8.329 -0.595) 11.215 6.484 ( -3.710 3.363 3.221) 5.954 6.609 ( 2.741 -1.337 0.382) 3.074 8.692 ( -1.077 -3.622 5.795) 6.918 8.830 ( -5.154 -0.778 -5.070) 7.272 9.128 ( 4.419 1.102 4.939) 6.718 9.289 ( 1.508 4.975 -4.779) 7.061 9.392 ( -0.109 2.305 -2.818) 3.642 9.504 ( 3.972 -3.021 -2.955) 5.800 10.465 ( -0.750 -1.327 7.649) 7.799 10.593 ( -4.368 0.549 -3.675) 5.735 10.845 ( 2.826 -2.908 5.680) 6.979 10.894 ( -4.919 -1.428 -2.487) 5.694 11.228 ( -4.501 1.199 2.358) 5.221 11.266 ( 1.033 1.396 3.581) 3.980 11.605 ( -1.614 -1.452 1.655) 2.730 11.629 ( -0.664 -2.207 1.008) 2.516 12.052 ( -0.273 3.299 -0.148) 3.314 12.105 ( 4.457 2.931 -0.054) 5.335 12.416 ( -2.619 4.651 3.225) 6.237 12.506 ( -1.018 -2.086 0.388) 2.354 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) 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: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -17.862 -3.880 -1.431) 18.334 3.514 ( 5.646 -3.365 4.755) 8.112 3.647 ( -17.416 3.337 0.435) 17.738 4.264 ( 7.166 4.214 4.653) 9.527 4.354 ( 12.130 9.440 -2.887) 15.639 4.442 ( 11.064 6.752 -5.697) 14.158 4.842 ( 7.883 1.969 -6.255) 10.254 4.939 ( 7.351 -0.127 -11.643) 13.770 5.531 ( -13.430 3.158 -4.113) 14.397 5.981 ( 4.500 -4.759 -1.851) 6.806 6.496 ( -0.792 -0.688 5.332) 5.435 6.635 ( 1.891 -1.110 -0.279) 2.211 8.634 ( -6.082 -2.080 -0.674) 6.463 8.712 ( -3.034 -0.957 0.336) 3.199 9.234 ( 1.866 1.985 4.327) 5.113 9.300 ( -1.156 3.845 -4.471) 6.009 9.433 ( 3.997 2.990 -4.330) 6.608 9.524 ( 2.757 -1.709 -0.520) 3.285 10.457 ( -5.342 0.780 -0.370) 5.411 10.539 ( 0.530 -1.111 2.028) 2.373 10.793 ( -1.175 -3.781 -0.250) 3.967 10.903 ( 3.484 -4.499 5.840) 8.154 11.182 ( -4.007 -0.924 4.380) 6.008 11.279 ( -1.265 -2.456 2.550) 3.760 11.512 ( -5.660 -1.485 -0.051) 5.852 11.632 ( 1.110 -2.225 0.961) 2.666 12.054 ( -1.736 1.736 0.689) 2.550 12.246 ( 8.307 0.076 1.491) 8.440 12.410 ( -3.094 1.362 1.538) 3.714 12.463 ( -2.720 -3.130 3.218) 5.249 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -0.000 6.867 31.953) 32.682 3.310 ( -0.000 9.969 25.797) 27.656 3.874 ( 0.000 0.621 -6.514) 6.543 3.949 ( 0.000 -1.653 -29.939) 29.984 4.119 ( 0.000 1.923 -9.969) 10.153 4.340 ( 0.000 -6.202 -1.552) 6.393 4.982 ( 0.000 -18.174 0.700) 18.187 5.194 ( 0.000 -15.934 -5.732) 16.934 5.601 ( -0.000 -11.894 6.423) 13.518 6.077 ( -0.000 -3.124 4.600) 5.561 6.416 ( 0.000 5.489 -5.933) 8.082 6.645 ( -0.000 6.642 2.609) 7.136 8.677 ( -0.000 -4.725 9.816) 10.894 8.882 ( 0.000 0.047 -3.535) 3.535 8.964 ( -0.000 3.712 5.792) 6.880 9.264 ( 0.000 4.114 -7.752) 8.776 9.307 ( 0.000 -3.705 -0.522) 3.741 9.515 ( -0.000 0.098 1.008) 1.013 10.435 ( -0.000 -3.789 4.876) 6.175 10.754 ( 0.000 1.584 -4.748) 5.006 10.893 ( -0.000 3.009 1.108) 3.206 11.010 ( -0.000 -0.015 3.206) 3.206 11.126 ( -0.000 7.768 0.008) 7.768 11.389 ( 0.000 -0.705 -5.568) 5.613 11.600 ( -0.000 -1.324 5.899) 6.046 11.605 ( -0.000 2.471 2.951) 3.849 11.991 ( 0.000 4.693 -2.029) 5.113 12.033 ( 0.000 9.530 -5.750) 11.130 12.394 ( -0.000 9.132 5.055) 10.437 12.568 ( 0.000 -3.197 -8.733) 9.300 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.121 ( -1.434 3.999 26.464) 26.803 3.540 ( 5.406 3.768 1.097) 6.680 3.843 ( 2.416 5.270 -12.121) 13.436 3.899 ( 7.086 0.918 -4.191) 8.283 4.017 ( -6.088 3.960 -3.795) 8.194 4.335 ( 2.638 -0.948 -3.996) 4.881 4.800 ( -1.477 -15.158 1.485) 15.302 4.961 ( -8.125 -10.880 -0.278) 13.582 5.609 ( 9.776 -14.104 6.626) 18.395 6.038 ( -4.571 0.014 1.975) 4.979 6.475 ( 3.947 3.528 -3.530) 6.363 6.671 ( -4.309 4.072 0.656) 5.965 8.688 ( 0.331 -5.608 8.522) 10.207 8.870 ( 2.061 -1.794 -4.682) 5.421 9.048 ( -0.204 4.936 6.617) 8.258 9.247 ( 0.275 3.673 -5.274) 6.433 9.305 ( 3.623 -3.215 -1.665) 5.122 9.512 ( -2.298 1.440 0.954) 2.875 10.446 ( 1.930 -3.975 5.226) 6.844 10.705 ( -2.095 0.141 -6.566) 6.894 10.873 ( -4.239 0.853 1.965) 4.750 11.035 ( -0.525 1.061 -1.066) 1.593 11.197 ( 1.243 4.965 -0.570) 5.150 11.342 ( -1.636 0.684 -3.193) 3.652 11.608 ( -0.467 -2.228 4.001) 4.603 11.649 ( 0.540 0.895 1.489) 1.819 12.010 ( -0.614 4.283 -0.891) 4.418 12.104 ( 0.325 8.437 -4.835) 9.729 12.473 ( -0.912 2.908 0.213) 3.055 12.503 ( 0.564 0.615 -3.992) 4.078 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.260 ( 2.585 -3.133 13.988) 14.565 3.519 ( -3.947 1.644 -13.883) 14.527 3.963 ( 7.619 -8.243 5.969) 12.713 4.009 ( 8.275 12.994 -4.404) 16.022 4.098 ( 2.941 12.734 2.997) 13.409 4.287 ( -5.051 0.394 -5.663) 7.599 4.717 ( 1.589 -3.699 2.405) 4.690 4.766 ( -5.339 -3.496 2.940) 7.026 5.700 ( 11.155 -12.215 4.356) 17.106 5.950 ( -7.779 1.312 -0.200) 7.892 6.541 ( 3.297 0.812 -2.501) 4.217 6.610 ( -5.604 2.184 0.260) 6.021 8.694 ( 0.861 -5.356 7.260) 9.063 8.821 ( -1.109 -2.705 -7.046) 7.629 9.148 ( 1.712 4.014 8.267) 9.348 9.267 ( 1.185 4.556 -7.631) 8.966 9.355 ( 5.558 -2.101 1.826) 6.216 9.479 ( -3.779 2.517 -0.522) 4.570 10.482 ( 2.021 -3.512 6.378) 7.556 10.616 ( -2.719 -0.861 -6.377) 6.986 10.830 ( -1.404 -2.056 2.761) 3.718 10.966 ( -5.842 0.930 -5.341) 7.970 11.251 ( 2.107 -0.139 -0.018) 2.112 11.310 ( -2.374 1.314 -0.754) 2.816 11.595 ( 0.394 -3.713 2.015) 4.243 11.647 ( -1.843 -0.340 -0.246) 1.890 12.052 ( 2.356 2.023 0.021) 3.105 12.133 ( -2.278 6.606 -2.891) 7.562 12.468 ( 1.789 -1.507 -1.752) 2.922 12.508 ( -1.993 1.850 -0.075) 2.720 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 0.50 0.20) 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: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( -10.338 2.884 -3.964) 11.442 3.350 ( 7.667 -7.511 3.964) 11.442 4.019 ( 10.640 -14.423 -2.095) 18.045 4.019 ( -17.811 2.003 2.095) 18.045 4.350 ( 9.575 14.023 -4.732) 17.627 4.350 ( 7.357 15.304 4.732) 17.627 4.787 ( 5.078 5.255 -3.876) 8.272 4.787 ( 2.012 7.025 3.876) 8.272 5.786 ( -10.627 2.046 -1.316) 10.902 5.786 ( 7.085 -8.180 1.316) 10.902 6.565 ( 2.544 -1.979 -3.131) 4.493 6.565 ( -2.986 1.214 3.131) 4.493 8.705 ( -3.476 -2.024 -7.096) 8.157 8.705 ( -0.015 -4.022 7.096) 8.157 9.279 ( 2.101 3.236 -8.595) 9.421 9.279 ( 1.752 3.437 8.595) 9.421 9.444 ( 0.926 1.864 -2.903) 3.572 9.444 ( 1.151 1.734 2.903) 3.572 10.522 ( -2.562 -0.599 -6.525) 7.036 10.522 ( 0.763 -2.518 6.525) 7.036 10.825 ( -6.149 -0.554 -3.650) 7.172 10.825 ( 2.594 -5.602 3.650) 7.172 11.257 ( -1.029 -2.855 -2.308) 3.813 11.257 ( -1.958 -2.319 2.308) 3.813 11.584 ( -3.772 -0.633 -0.629) 3.876 11.584 ( 1.338 -3.583 0.629) 3.876 12.129 ( 0.930 2.110 -0.800) 2.440 12.129 ( 1.362 1.860 0.800) 2.440 12.466 ( -2.549 -1.372 -0.708) 2.980 12.466 ( 0.086 -2.894 0.708) 2.980 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( -0.000 -9.966 22.465) 24.576 3.458 ( 0.000 4.339 -12.572) 13.300 3.836 ( 0.000 13.887 -8.488) 16.276 3.842 ( 0.000 -5.367 0.529) 5.393 4.073 ( 0.000 5.483 -7.734) 9.480 4.345 ( -0.000 6.135 6.738) 9.112 4.720 ( -0.000 -7.694 7.035) 10.425 5.003 ( -0.000 -1.989 6.056) 6.374 5.402 ( -0.000 -18.653 9.979) 21.154 6.080 ( -0.000 -1.658 1.771) 2.426 6.466 ( 0.000 5.832 -3.726) 6.921 6.733 ( 0.000 1.054 -1.119) 1.537 8.673 ( -0.000 -7.315 7.724) 10.638 8.804 ( 0.000 -2.545 -4.173) 4.888 9.147 ( -0.000 5.337 5.631) 7.759 9.240 ( -0.000 -2.250 2.703) 3.517 9.243 ( 0.000 4.035 -6.675) 7.799 9.564 ( -0.000 1.432 2.972) 3.299 10.413 ( -0.000 -4.304 3.698) 5.674 10.671 ( 0.000 0.634 -9.720) 9.741 10.946 ( 0.000 1.105 -0.174) 1.118 11.006 ( 0.000 -2.696 -0.019) 2.696 11.230 ( 0.000 5.066 -4.211) 6.588 11.332 ( 0.000 0.598 -4.221) 4.263 11.600 ( -0.000 -4.743 2.822) 5.519 11.664 ( -0.000 1.285 0.273) 1.314 12.044 ( 0.000 2.512 -1.429) 2.890 12.166 ( 0.000 10.395 -4.229) 11.222 12.419 ( 0.000 -1.590 -6.970) 7.149 12.540 ( -0.000 2.144 0.025) 2.144 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.224 ( -0.447 -16.553 9.203) 18.944 3.502 ( 3.263 9.466 -9.632) 13.894 3.717 ( 2.402 -18.815 -3.141) 19.226 4.047 ( 6.283 19.905 0.869) 20.891 4.123 ( 3.501 9.654 -5.887) 11.837 4.434 ( -4.541 6.715 6.604) 10.456 4.750 ( -0.889 3.950 9.011) 9.878 4.957 ( -10.421 0.898 13.623) 17.175 5.417 ( 11.484 -13.949 8.659) 20.036 6.047 ( -2.839 -1.102 0.962) 3.194 6.508 ( 0.767 3.990 -3.214) 5.181 6.688 ( -3.029 -0.866 -2.471) 4.004 8.654 ( 1.139 -7.542 6.173) 9.813 8.754 ( 0.699 -3.301 -4.886) 5.937 9.210 ( 1.815 0.748 4.186) 4.624 9.235 ( -0.397 2.811 -3.951) 4.865 9.318 ( 2.366 5.207 4.704) 7.405 9.566 ( -2.896 0.847 1.887) 3.558 10.421 ( 3.274 -4.707 3.507) 6.721 10.603 ( -1.728 1.030 -8.639) 8.870 10.879 ( -4.549 -1.726 -0.048) 4.865 10.997 ( -0.506 -0.863 -4.162) 4.280 11.218 ( -0.579 0.797 -4.936) 5.034 11.319 ( 0.455 0.266 -3.832) 3.869 11.556 ( -0.144 -6.113 1.294) 6.250 11.666 ( -0.766 0.300 -0.719) 1.093 12.045 ( -0.251 0.869 -1.466) 1.723 12.229 ( -1.710 9.654 -3.441) 10.391 12.391 ( 2.625 -1.141 -4.241) 5.117 12.528 ( -0.817 -1.489 -2.288) 2.850 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( -0.000 -23.219 6.047) 23.993 3.359 ( 0.000 -23.852 -0.307) 23.854 3.647 ( 0.000 15.688 -9.091) 18.132 4.139 ( 0.000 9.285 -3.377) 9.880 4.222 ( -0.000 22.751 1.782) 22.821 4.583 ( -0.000 6.407 6.379) 9.041 4.899 ( -0.000 10.236 10.651) 14.772 5.126 ( -0.000 -23.317 9.581) 25.209 5.302 ( -0.000 12.490 19.389) 23.064 6.045 ( 0.000 -2.915 -0.188) 2.921 6.542 ( 0.000 5.456 -1.625) 5.693 6.659 ( 0.000 -4.153 -4.986) 6.489 8.606 ( -0.000 -7.814 5.714) 9.680 8.678 ( 0.000 -3.980 -4.912) 6.322 9.195 ( -0.000 -1.623 3.245) 3.629 9.268 ( 0.000 4.873 -2.659) 5.551 9.407 ( -0.000 6.601 8.342) 10.637 9.595 ( -0.000 -1.943 0.571) 2.025 10.359 ( -0.000 -4.729 1.786) 5.055 10.586 ( 0.000 3.063 -7.873) 8.448 10.918 ( 0.000 -3.984 -2.316) 4.608 10.933 ( 0.000 0.399 -2.824) 2.852 11.201 ( 0.000 -0.057 -8.236) 8.236 11.270 ( 0.000 -0.795 -5.756) 5.811 11.496 ( 0.000 -7.573 0.584) 7.596 11.669 ( 0.000 0.147 -1.116) 1.125 12.043 ( 0.000 -0.122 -2.169) 2.173 12.307 ( 0.000 5.880 -4.589) 7.459 12.347 ( 0.000 4.982 -3.106) 5.871 12.480 ( 0.000 -5.066 -4.270) 6.626 ======================= Grid point 342 (98/116) ======================= q-point: ( 0.30 0.30 0.30) 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: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -0.000 0.000 36.645) 36.645 2.329 ( -0.000 0.000 36.645) 36.645 2.989 ( -0.000 0.000 43.888) 43.888 4.513 ( 0.000 -0.000 -19.711) 19.711 4.513 ( 0.000 -0.000 -19.711) 19.711 4.871 ( 0.000 -0.000 -7.886) 7.886 5.655 ( 0.000 -0.000 -4.066) 4.066 5.894 ( -0.000 0.000 5.749) 5.749 5.894 ( -0.000 0.000 5.749) 5.749 6.274 ( 0.000 -0.000 -3.817) 3.817 6.274 ( 0.000 -0.000 -3.817) 3.817 6.384 ( 0.000 -0.000 -15.374) 15.374 8.646 ( -0.000 0.000 5.026) 5.026 8.646 ( -0.000 0.000 5.026) 5.026 9.098 ( 0.000 -0.000 -1.872) 1.872 9.098 ( 0.000 -0.000 -1.872) 1.872 9.281 ( -0.000 0.000 4.007) 4.007 9.642 ( 0.000 -0.000 -2.419) 2.419 10.519 ( -0.000 0.000 5.675) 5.675 10.519 ( -0.000 0.000 5.675) 5.675 10.768 ( -0.000 0.000 0.059) 0.059 10.768 ( -0.000 0.000 0.059) 0.059 11.032 ( -0.000 0.000 1.453) 1.453 11.548 ( 0.000 -0.000 -0.549) 0.549 11.548 ( 0.000 -0.000 -0.549) 0.549 11.597 ( -0.000 0.000 18.262) 18.262 11.780 ( 0.000 -0.000 -17.039) 17.039 11.826 ( 0.000 -0.000 -3.911) 3.911 11.826 ( 0.000 -0.000 -3.911) 3.911 12.914 ( 0.000 -0.000 -10.002) 10.002 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.335 ( -12.034 -6.948 39.091) 41.487 2.668 ( 7.486 4.322 32.800) 33.920 3.494 ( 15.652 9.037 31.731) 36.517 4.242 ( -7.867 -4.542 -17.272) 19.515 4.498 ( 5.723 3.304 -23.253) 24.174 4.770 ( -3.757 -2.169 -11.532) 12.320 5.584 ( -7.514 -4.338 0.784) 8.711 5.761 ( -1.206 -0.696 2.635) 2.980 5.985 ( -14.656 -8.462 -4.252) 17.449 6.062 ( -1.174 -0.678 -1.583) 2.084 6.247 ( 2.928 1.690 -4.774) 5.850 6.470 ( 7.746 4.472 -5.312) 10.403 8.661 ( -0.407 -0.235 7.763) 7.777 8.726 ( 2.613 1.508 3.736) 4.802 9.037 ( -0.991 -0.572 -2.598) 2.839 9.146 ( 2.743 1.584 -3.738) 4.899 9.345 ( 3.442 1.987 3.010) 4.985 9.591 ( -2.859 -1.650 -2.983) 4.449 10.549 ( 0.967 0.558 6.793) 6.884 10.582 ( 0.096 0.055 5.139) 5.140 10.774 ( 0.351 0.203 -0.410) 0.576 10.791 ( 1.782 1.029 -0.184) 2.066 11.014 ( -2.244 -1.296 3.405) 4.279 11.479 ( -1.665 -0.961 4.252) 4.667 11.554 ( -3.316 -1.915 -7.707) 8.606 11.673 ( 1.448 0.836 -3.772) 4.126 11.788 ( 4.160 2.402 12.512) 13.402 11.807 ( 2.006 1.158 -1.874) 2.979 11.876 ( 5.066 2.925 -7.505) 9.515 12.818 ( -2.307 -1.332 -10.860) 11.181 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -1.034 -0.597 34.162) 34.183 3.063 ( 10.202 5.890 26.325) 28.841 3.952 ( 10.080 5.820 17.274) 20.830 3.960 ( -7.653 -4.419 -13.487) 16.124 4.464 ( 4.604 2.658 -24.174) 24.752 4.549 ( -7.521 -4.342 -17.568) 19.597 5.376 ( -10.000 -5.773 -0.301) 11.551 5.547 ( -15.822 -9.135 -6.566) 19.413 5.911 ( 6.513 3.760 7.118) 10.355 5.921 ( -5.788 -3.342 -5.336) 8.552 6.314 ( 1.478 0.853 -1.702) 2.410 6.593 ( 5.018 2.897 -1.641) 6.022 8.722 ( 0.551 0.318 9.850) 9.870 8.795 ( 1.224 0.706 2.222) 2.633 9.034 ( 2.588 1.494 -2.641) 3.988 9.170 ( 1.974 1.140 -5.819) 6.249 9.457 ( 5.137 2.966 0.504) 5.953 9.490 ( -3.805 -2.197 -3.549) 5.648 10.562 ( -4.551 -2.627 4.627) 7.002 10.634 ( 1.494 0.863 7.222) 7.425 10.770 ( 0.246 0.142 -0.831) 0.878 10.844 ( 2.422 1.398 0.805) 2.910 11.020 ( 0.661 0.382 6.226) 6.273 11.386 ( -5.452 -3.148 -7.935) 10.129 11.515 ( 1.439 0.831 5.310) 5.564 11.710 ( 0.947 0.547 1.122) 1.567 11.831 ( 3.483 2.011 -3.197) 5.138 11.950 ( 5.216 3.011 -6.483) 8.848 11.989 ( 4.402 2.541 13.354) 14.288 12.687 ( -3.164 -1.827 -9.068) 9.777 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 10.515 6.071 24.250) 27.119 3.426 ( 7.633 4.407 17.637) 19.717 3.776 ( -1.698 -0.981 -4.594) 4.995 4.135 ( -2.375 -1.371 4.675) 5.420 4.223 ( -8.586 -4.957 -23.913) 25.887 4.410 ( 4.308 2.487 -16.237) 16.982 5.105 ( -11.632 -6.716 -6.642) 14.984 5.261 ( -3.697 -2.135 -8.391) 9.415 5.765 ( -6.334 -3.657 -2.641) 7.776 6.148 ( 9.042 5.221 7.815) 13.042 6.263 ( -3.754 -2.168 -4.697) 6.392 6.668 ( 1.675 0.967 1.281) 2.320 8.794 ( -0.224 -0.129 8.625) 8.629 8.795 ( -1.980 -1.143 1.277) 2.619 9.117 ( 5.609 3.238 -2.206) 6.842 9.161 ( 1.251 0.722 -6.962) 7.110 9.390 ( -2.511 -1.450 -4.527) 5.376 9.563 ( 4.159 2.401 -1.731) 5.104 10.484 ( -4.370 -2.523 6.763) 8.438 10.619 ( -4.013 -2.317 -1.962) 5.031 10.845 ( 3.687 2.128 7.578) 8.692 10.892 ( 0.912 0.527 2.267) 2.500 11.115 ( 3.106 1.793 7.383) 8.208 11.232 ( -4.675 -2.699 -3.612) 6.496 11.586 ( 1.698 0.980 4.496) 4.905 11.709 ( -1.765 -1.019 0.743) 2.169 11.927 ( 6.134 3.541 -0.397) 7.094 12.010 ( 2.857 1.649 -3.975) 5.165 12.154 ( 3.303 1.907 10.925) 11.572 12.580 ( -2.219 -1.281 -4.235) 4.949 ======================= Grid point 346 (102/116) ======================= q-point: ( 0.70 0.30 0.30) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 16.437 9.490 13.955) 23.558 3.472 ( -11.075 -6.394 3.673) 13.306 3.882 ( -18.098 -10.449 -0.693) 20.910 3.901 ( 9.489 5.479 5.791) 12.393 3.983 ( 4.803 2.773 -19.605) 20.374 4.487 ( 6.882 3.973 -6.681) 10.382 4.883 ( -2.335 -1.348 -9.342) 9.724 5.218 ( 5.980 3.453 -15.550) 17.015 5.548 ( -12.283 -7.092 -5.037) 15.051 6.130 ( -4.386 -2.532 -3.621) 6.226 6.382 ( 7.558 4.363 5.111) 10.113 6.687 ( -1.299 -0.750 3.588) 3.889 8.739 ( -3.722 -2.149 2.494) 4.970 8.771 ( -4.752 -2.743 -0.542) 5.514 9.175 ( 3.053 1.763 -1.348) 3.774 9.213 ( 2.590 1.495 -2.029) 3.614 9.342 ( 2.559 1.477 -6.798) 7.413 9.611 ( 1.084 0.626 -1.780) 2.176 10.487 ( 0.393 0.227 8.526) 8.538 10.487 ( -5.305 -3.063 -3.657) 7.135 10.916 ( -0.174 -0.101 3.008) 3.015 10.948 ( -0.144 -0.083 6.211) 6.213 11.155 ( -0.988 -0.570 2.846) 3.066 11.221 ( 1.627 0.939 7.082) 7.327 11.634 ( -4.903 -2.831 -0.567) 5.690 11.642 ( 1.111 0.641 2.770) 3.052 12.032 ( 0.644 0.372 -0.479) 0.884 12.099 ( 8.277 4.779 2.640) 9.916 12.273 ( 1.883 1.087 7.694) 7.995 12.529 ( -1.982 -1.144 1.094) 2.537 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( -0.000 -8.636 37.519) 38.500 2.797 ( -0.000 3.428 34.243) 34.414 3.665 ( -0.000 10.699 27.366) 29.383 4.188 ( 0.000 -1.667 -18.901) 18.974 4.274 ( 0.000 -0.774 -25.387) 25.398 4.687 ( 0.000 -5.779 -12.225) 13.522 5.651 ( -0.000 1.703 1.564) 2.312 5.671 ( -0.000 -16.866 3.569) 17.240 5.926 ( 0.000 -16.082 -7.323) 17.671 6.184 ( -0.000 7.945 4.501) 9.132 6.272 ( 0.000 4.338 -11.967) 12.729 6.324 ( -0.000 2.820 -0.359) 2.843 8.708 ( -0.000 -0.555 8.243) 8.262 8.752 ( -0.000 2.548 4.438) 5.117 9.003 ( 0.000 -2.494 -3.447) 4.255 9.130 ( 0.000 4.348 -5.315) 6.867 9.351 ( -0.000 0.834 3.680) 3.773 9.578 ( 0.000 -2.177 -3.136) 3.818 10.547 ( -0.000 -3.157 6.212) 6.968 10.651 ( -0.000 3.620 4.667) 5.906 10.779 ( 0.000 1.629 -1.070) 1.949 10.806 ( -0.000 4.427 -0.275) 4.435 11.045 ( -0.000 -1.428 4.245) 4.479 11.477 ( 0.000 -2.481 -5.114) 5.684 11.574 ( 0.000 -0.986 -5.056) 5.151 11.582 ( -0.000 -0.163 4.825) 4.827 11.795 ( 0.000 3.920 -7.150) 8.154 11.819 ( 0.000 3.985 -4.528) 6.032 11.929 ( -0.000 8.675 14.708) 17.076 12.744 ( 0.000 -1.820 -12.647) 12.778 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( -8.475 -1.588 37.292) 38.276 3.142 ( 7.408 5.008 29.098) 30.441 3.920 ( 0.850 -0.894 -3.028) 3.270 3.984 ( 0.008 1.919 -0.563) 2.000 4.183 ( 6.777 -2.690 -27.053) 28.019 4.508 ( -4.347 -5.394 -13.328) 15.021 5.437 ( -7.717 -14.396 2.236) 16.486 5.598 ( -8.848 -14.001 -5.854) 17.567 5.817 ( 8.153 -3.347 4.452) 9.874 6.032 ( -10.711 2.485 -4.825) 12.007 6.371 ( -1.227 9.117 1.750) 9.364 6.454 ( 10.333 -0.272 -2.836) 10.719 8.764 ( 0.590 -1.106 9.295) 9.379 8.816 ( 0.966 2.821 3.675) 4.733 8.976 ( 1.889 -0.872 -2.981) 3.635 9.136 ( 0.331 3.745 -6.905) 7.862 9.401 ( 3.154 -0.470 2.092) 3.814 9.514 ( -2.763 -1.350 -3.005) 4.299 10.572 ( 1.580 -4.144 6.031) 7.486 10.694 ( -1.268 1.793 2.748) 3.518 10.782 ( -0.947 2.284 -0.439) 2.511 10.857 ( 0.346 5.763 -0.857) 5.837 11.064 ( 0.007 0.203 6.326) 6.329 11.382 ( -2.934 -1.414 -9.243) 9.800 11.551 ( -0.553 1.497 4.901) 5.155 11.658 ( 3.472 -1.323 2.359) 4.401 11.807 ( 1.436 4.779 -3.893) 6.329 11.868 ( 3.464 5.212 -5.532) 8.352 12.108 ( 0.295 8.284 12.974) 15.396 12.635 ( -0.916 -1.761 -11.942) 12.106 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( -1.753 5.195 32.074) 32.539 3.478 ( 6.546 5.561 20.053) 21.815 3.749 ( -1.745 1.849 -16.371) 16.567 4.035 ( 0.657 -9.686 -21.242) 23.356 4.155 ( 6.919 -2.135 6.345) 9.627 4.311 ( -4.352 2.871 -17.322) 18.089 5.161 ( -9.834 -14.554 -0.209) 17.566 5.247 ( -8.648 -12.886 -5.737) 16.545 5.868 ( -7.964 2.414 -2.225) 8.614 6.001 ( 10.204 -3.606 3.491) 11.372 6.388 ( -5.998 7.676 0.416) 9.750 6.588 ( 7.403 -1.408 -0.650) 7.564 8.802 ( -0.328 -2.402 5.876) 6.356 8.868 ( -0.708 1.592 3.166) 3.614 9.025 ( 4.926 0.945 -0.490) 5.040 9.128 ( 0.579 3.613 -7.341) 8.202 9.410 ( -3.325 -1.087 -1.597) 3.845 9.486 ( 4.149 -0.429 -1.585) 4.462 10.564 ( -2.499 -3.157 6.082) 7.294 10.661 ( -3.691 -0.280 -2.860) 4.678 10.831 ( 3.203 0.899 5.923) 6.793 10.905 ( 0.349 3.320 -0.964) 3.474 11.145 ( 2.324 2.762 7.008) 7.883 11.266 ( -3.911 0.153 -5.472) 6.728 11.603 ( 0.641 1.277 4.454) 4.677 11.695 ( 1.554 -1.827 0.242) 2.411 11.885 ( 3.618 5.197 -0.299) 6.340 11.947 ( 3.561 3.949 -3.887) 6.587 12.257 ( -0.366 6.609 10.461) 12.379 12.548 ( 0.188 -0.878 -7.725) 7.777 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 5.571 8.291 22.430) 24.554 3.579 ( -5.946 -7.743 -6.604) 11.787 3.748 ( 6.046 8.528 -8.727) 13.618 3.914 ( 4.493 1.889 4.700) 6.771 4.083 ( -11.559 0.106 -8.551) 14.378 4.323 ( 9.034 1.001 -6.038) 10.912 4.860 ( -7.113 -8.644 -4.938) 12.235 5.035 ( 0.893 -9.686 -7.709) 12.412 5.711 ( -12.111 1.374 -3.938) 12.809 6.080 ( 3.457 -6.069 -2.186) 7.319 6.403 ( -0.595 7.048 3.724) 7.993 6.665 ( 3.859 -2.547 1.223) 4.783 8.787 ( -2.400 -2.178 4.157) 5.271 8.823 ( -4.547 -1.848 -3.805) 6.210 9.131 ( 4.241 1.617 3.623) 5.808 9.164 ( 3.832 4.369 -5.178) 7.783 9.331 ( -3.482 1.175 -3.154) 4.842 9.541 ( 4.483 -1.843 -2.133) 5.296 10.539 ( -4.098 -1.054 2.300) 4.816 10.558 ( -3.265 -0.171 1.412) 3.562 10.909 ( 0.400 -1.345 -0.580) 1.518 10.947 ( 3.906 -1.970 6.793) 8.080 11.198 ( -2.507 2.091 -0.266) 3.275 11.256 ( 1.996 2.471 5.578) 6.419 11.643 ( 0.468 -0.097 2.305) 2.354 11.665 ( -2.106 -2.194 -1.490) 3.386 12.007 ( 2.298 1.557 -0.378) 2.802 12.031 ( 6.779 5.010 1.928) 8.647 12.354 ( -1.287 4.274 7.528) 8.752 12.527 ( 1.114 -0.339 -1.856) 2.191 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -0.000 -0.919 34.499) 34.512 3.328 ( -0.000 6.886 30.855) 31.614 3.816 ( 0.000 -5.506 -33.279) 33.731 3.885 ( 0.000 -1.802 -7.655) 7.865 4.034 ( 0.000 0.271 -0.463) 0.537 4.420 ( 0.000 -5.048 -8.803) 10.147 5.354 ( -0.000 -18.573 2.740) 18.773 5.500 ( 0.000 -18.557 -5.984) 19.498 5.724 ( -0.000 -0.075 4.266) 4.267 6.214 ( -0.000 -5.213 3.865) 6.490 6.245 ( 0.000 6.808 -9.108) 11.371 6.506 ( -0.000 9.385 3.124) 9.891 8.809 ( -0.000 -1.899 9.864) 10.045 8.851 ( -0.000 1.788 1.677) 2.451 8.940 ( 0.000 0.921 -0.567) 1.081 9.128 ( 0.000 4.388 -8.136) 9.244 9.373 ( -0.000 -2.603 1.989) 3.276 9.514 ( 0.000 -0.299 -1.754) 1.780 10.552 ( -0.000 -4.299 6.095) 7.458 10.713 ( 0.000 0.136 -2.210) 2.214 10.831 ( -0.000 4.028 1.014) 4.153 10.914 ( 0.000 7.439 -2.550) 7.863 11.098 ( -0.000 -0.560 6.473) 6.497 11.340 ( 0.000 0.167 -9.321) 9.322 11.595 ( -0.000 0.945 3.083) 3.224 11.653 ( -0.000 0.017 5.297) 5.297 11.821 ( 0.000 7.859 -5.665) 9.689 11.870 ( 0.000 5.967 -2.641) 6.525 12.267 ( -0.000 8.094 10.904) 13.580 12.543 ( 0.000 -1.417 -12.994) 13.071 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) 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: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.219 ( -4.695 3.762 32.764) 33.312 3.487 ( 3.169 -2.976 -15.638) 16.231 3.683 ( 1.267 6.635 4.314) 8.015 3.836 ( 2.053 1.302 -13.616) 13.831 4.059 ( 4.982 -5.755 6.564) 10.051 4.309 ( -3.187 -0.539 -8.442) 9.040 5.144 ( -5.201 -17.737 2.790) 18.694 5.216 ( -7.976 -16.046 -3.708) 18.299 5.814 ( 8.198 -4.745 3.333) 10.041 6.042 ( -9.755 2.140 -0.550) 10.002 6.413 ( 10.182 -0.033 -2.242) 10.426 6.567 ( -4.542 7.372 1.658) 8.816 8.829 ( -0.842 -3.122 6.722) 7.460 8.872 ( 1.155 -0.543 -1.526) 1.990 8.999 ( 2.177 3.564 4.648) 6.249 9.116 ( -0.138 4.507 -7.815) 9.023 9.379 ( 3.126 -3.632 1.325) 4.972 9.483 ( -3.269 1.317 -1.007) 3.665 10.567 ( 1.695 -4.316 5.940) 7.536 10.675 ( -1.252 -1.052 -5.002) 5.263 10.861 ( -1.048 2.326 2.974) 3.918 10.944 ( -1.836 5.544 -4.424) 7.326 11.160 ( 2.703 0.748 5.502) 6.176 11.281 ( -1.255 1.783 -6.964) 7.297 11.634 ( 1.081 0.667 2.828) 3.101 11.670 ( -0.634 -0.255 1.624) 1.762 11.893 ( 1.962 6.645 -0.584) 6.953 11.931 ( 1.633 6.475 -3.201) 7.405 12.392 ( -0.734 6.047 8.053) 10.097 12.465 ( 1.573 -0.402 -10.527) 10.652 ======================= Grid point 366 (109/116) ======================= q-point: ( 0.70 0.50 0.30) 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: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 4.644 -0.867 -26.046) 26.471 3.384 ( -3.073 3.588 26.046) 26.471 3.833 ( 5.555 5.025 -4.549) 8.764 3.833 ( 1.574 7.323 4.549) 8.764 4.186 ( -5.620 3.426 -11.894) 13.594 4.186 ( 5.776 -3.154 11.894) 13.594 4.910 ( -5.483 -13.237 -3.394) 14.724 4.910 ( -8.722 -11.367 3.394) 14.724 5.908 ( -7.445 1.516 -1.042) 7.669 5.908 ( 5.035 -5.690 1.042) 7.669 6.541 ( 7.147 -1.860 -1.088) 7.465 6.541 ( -5.185 5.260 1.088) 7.465 8.826 ( -2.164 -2.210 -6.220) 6.946 8.826 ( -0.832 -2.979 6.220) 6.946 9.123 ( 1.206 4.836 -7.143) 8.710 9.123 ( 3.586 3.463 7.143) 8.710 9.421 ( 0.036 -0.495 -3.077) 3.116 9.421 ( -0.447 -0.216 3.077) 3.116 10.590 ( -2.936 -1.000 -6.523) 7.223 10.590 ( 0.602 -3.042 6.523) 7.223 10.903 ( -2.626 1.230 -5.684) 6.381 10.903 ( 2.378 -1.659 5.684) 6.381 11.253 ( -1.253 3.245 -3.099) 4.659 11.253 ( 3.437 0.538 3.099) 4.659 11.655 ( -0.389 -0.961 -2.135) 2.374 11.655 ( -0.638 -0.817 2.135) 2.374 11.998 ( 1.805 5.162 -2.609) 6.059 11.998 ( 3.568 4.144 2.609) 6.059 12.462 ( 3.666 0.384 -5.143) 6.327 12.462 ( -1.501 3.367 5.143) 6.327 ======================= Grid point 376 (110/116) ======================= q-point: ( 0.60 0.60 0.30) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( 0.000 0.435 -29.368) 29.371 3.496 ( -0.000 5.470 27.825) 28.357 3.712 ( 0.000 -2.174 -11.210) 11.419 3.910 ( -0.000 6.199 23.481) 24.285 3.968 ( 0.000 -4.007 -2.156) 4.550 4.300 ( 0.000 1.053 -2.615) 2.819 5.021 ( -0.000 -18.754 2.829) 18.966 5.153 ( -0.000 -10.344 2.042) 10.544 5.703 ( -0.000 -7.684 4.094) 8.707 6.170 ( -0.000 -5.035 4.940) 7.053 6.292 ( 0.000 8.311 -6.963) 10.842 6.676 ( -0.000 4.675 0.568) 4.710 8.827 ( 0.000 -1.747 -2.144) 2.766 8.847 ( -0.000 -5.174 5.628) 7.645 9.059 ( -0.000 6.221 3.992) 7.392 9.119 ( 0.000 4.438 -5.200) 6.836 9.322 ( -0.000 -4.152 2.217) 4.707 9.536 ( -0.000 2.701 1.166) 2.942 10.537 ( -0.000 -5.024 5.369) 7.353 10.626 ( 0.000 -2.057 -7.571) 7.845 10.912 ( -0.000 2.554 0.179) 2.560 10.987 ( 0.000 4.618 -5.566) 7.232 11.161 ( -0.000 -0.341 3.550) 3.566 11.261 ( 0.000 2.565 -7.412) 7.843 11.637 ( 0.000 1.409 -0.361) 1.454 11.690 ( -0.000 -2.261 3.014) 3.768 11.945 ( 0.000 9.557 -2.813) 9.963 11.968 ( -0.000 4.877 0.202) 4.881 12.373 ( 0.000 0.246 -11.177) 11.179 12.491 ( -0.000 3.756 4.943) 6.208 ======================= Grid point 457 (111/116) ======================= q-point: ( 0.40 0.40 0.40) 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: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -0.000 0.000 32.854) 32.854 3.000 ( -0.000 0.000 32.854) 32.854 3.746 ( -0.000 0.000 34.246) 34.246 4.094 ( 0.000 -0.000 -23.835) 23.835 4.094 ( 0.000 -0.000 -23.835) 23.835 4.661 ( 0.000 -0.000 -14.322) 14.322 5.652 ( -0.000 0.000 4.040) 4.040 6.000 ( -0.000 0.000 5.323) 5.323 6.000 ( -0.000 0.000 5.323) 5.323 6.080 ( 0.000 -0.000 -15.645) 15.645 6.192 ( 0.000 -0.000 -4.584) 4.584 6.192 ( 0.000 -0.000 -4.584) 4.584 8.760 ( -0.000 0.000 6.745) 6.745 8.760 ( -0.000 0.000 6.745) 6.745 9.025 ( 0.000 -0.000 -5.547) 5.547 9.025 ( 0.000 -0.000 -5.547) 5.547 9.371 ( -0.000 0.000 5.306) 5.306 9.577 ( 0.000 -0.000 -4.350) 4.350 10.630 ( -0.000 0.000 5.512) 5.512 10.630 ( -0.000 0.000 5.512) 5.512 10.760 ( 0.000 -0.000 -1.090) 1.090 10.760 ( 0.000 -0.000 -1.090) 1.090 11.089 ( -0.000 0.000 4.807) 4.807 11.468 ( 0.000 -0.000 -14.748) 14.748 11.565 ( -0.000 0.000 2.324) 2.324 11.565 ( -0.000 0.000 2.324) 2.324 11.734 ( 0.000 -0.000 -5.307) 5.307 11.734 ( 0.000 -0.000 -5.307) 5.307 11.969 ( -0.000 0.000 19.835) 19.835 12.671 ( 0.000 -0.000 -15.069) 15.069 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) 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: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( -9.843 -5.683 36.259) 37.998 3.263 ( 4.104 2.370 28.696) 29.084 3.855 ( -4.742 -2.738 -23.234) 23.871 3.994 ( 4.631 2.673 -14.813) 15.749 4.039 ( 5.161 2.980 10.659) 12.212 4.499 ( -5.498 -3.174 -16.449) 17.632 5.634 ( -7.588 -4.381 4.352) 9.784 5.820 ( -11.074 -6.394 1.232) 12.847 5.925 ( -3.004 -1.734 -10.010) 10.594 5.937 ( -4.667 -2.694 1.396) 5.566 6.234 ( 5.679 3.279 1.634) 6.758 6.384 ( 9.596 5.540 -4.004) 11.782 8.810 ( 0.777 0.449 4.995) 5.075 8.825 ( 1.229 0.710 8.945) 9.057 8.959 ( -0.087 -0.050 -5.106) 5.107 9.037 ( 2.255 1.302 -7.281) 7.732 9.418 ( 1.306 0.754 4.364) 4.617 9.520 ( -2.449 -1.414 -4.261) 5.114 10.672 ( -0.720 -0.416 3.878) 3.967 10.676 ( 1.651 0.953 5.600) 5.915 10.749 ( -0.072 -0.041 -2.162) 2.164 10.779 ( 2.439 1.408 -1.088) 3.020 11.112 ( -0.829 -0.479 6.909) 6.975 11.348 ( -2.305 -1.331 -11.236) 11.547 11.558 ( 0.077 0.045 4.524) 4.525 11.667 ( 3.864 2.231 1.573) 4.731 11.710 ( 2.082 1.202 -5.115) 5.652 11.757 ( 4.182 2.414 -5.103) 7.025 12.122 ( 1.968 1.136 18.088) 18.230 12.565 ( -0.306 -0.176 -15.132) 15.136 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) 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: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( -6.354 -3.669 36.424) 37.156 3.534 ( 5.006 2.890 21.084) 21.862 3.619 ( -1.940 -1.120 -22.387) 22.499 3.942 ( 6.426 3.710 -29.276) 30.202 4.219 ( -9.798 -5.657 -14.666) 18.523 4.228 ( 2.172 1.254 11.696) 11.962 5.403 ( -12.432 -7.178 1.858) 14.475 5.437 ( -17.994 -10.389 -3.601) 21.087 5.818 ( -2.525 -1.458 -5.215) 5.975 6.070 ( 7.280 4.203 8.914) 12.253 6.275 ( -1.464 -0.845 -2.506) 3.023 6.557 ( 7.263 4.193 -2.196) 8.670 8.839 ( -0.544 -0.314 2.145) 2.235 8.904 ( -0.105 -0.061 6.661) 6.663 8.974 ( 3.747 2.163 -3.221) 5.394 9.039 ( 2.446 1.412 -5.465) 6.152 9.424 ( -3.728 -2.152 -3.208) 5.368 9.480 ( 2.334 1.348 1.657) 3.164 10.648 ( -2.958 -1.708 4.155) 5.379 10.658 ( -3.179 -1.835 -4.110) 5.510 10.829 ( 5.294 3.057 5.801) 8.428 10.848 ( 3.498 2.020 -0.400) 4.059 11.164 ( 1.207 0.697 8.554) 8.667 11.235 ( -2.217 -1.280 -7.604) 8.023 11.602 ( 1.040 0.601 3.033) 3.262 11.718 ( 0.711 0.411 -1.058) 1.340 11.776 ( 5.898 3.405 -1.457) 6.964 11.859 ( 6.016 3.474 -2.295) 7.316 12.269 ( 1.448 0.836 14.947) 15.040 12.487 ( 1.416 0.818 -11.369) 11.486 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) 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: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.334 ( -0.000 -5.565 30.857) 31.355 3.431 ( -0.000 3.251 31.221) 31.390 3.723 ( 0.000 -5.573 -31.398) 31.888 3.768 ( 0.000 1.019 -23.348) 23.370 4.140 ( -0.000 -1.353 20.769) 20.813 4.412 ( 0.000 -2.370 -16.709) 16.876 5.713 ( 0.000 -16.044 -1.224) 16.091 5.745 ( -0.000 0.772 7.776) 7.814 5.815 ( 0.000 -16.145 -2.198) 16.294 6.060 ( 0.000 4.408 -9.545) 10.514 6.250 ( -0.000 3.850 1.291) 4.061 6.323 ( -0.000 10.791 1.370) 10.878 8.848 ( -0.000 0.597 5.237) 5.271 8.875 ( -0.000 0.976 8.651) 8.706 8.917 ( 0.000 -0.460 -4.918) 4.940 8.997 ( 0.000 3.456 -8.055) 8.765 9.432 ( -0.000 -1.297 4.621) 4.800 9.504 ( 0.000 -0.622 -4.362) 4.406 10.662 ( -0.000 -2.767 5.179) 5.872 10.714 ( -0.000 -0.193 0.750) 0.775 10.759 ( -0.000 3.200 -0.166) 3.205 10.776 ( 0.000 4.319 -2.995) 5.256 11.160 ( -0.000 -0.891 7.892) 7.943 11.283 ( 0.000 -0.956 -10.653) 10.696 11.600 ( -0.000 0.489 3.385) 3.420 11.657 ( -0.000 2.292 3.520) 4.201 11.674 ( 0.000 3.267 -4.969) 5.947 11.736 ( 0.000 5.380 -3.561) 6.452 12.249 ( -0.000 3.039 17.224) 17.490 12.460 ( 0.000 -0.034 -16.533) 16.533 ======================= Grid point 470 (115/116) ======================= q-point: ( 0.60 0.50 0.40) 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: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( 0.295 -6.768 -31.979) 32.688 3.426 ( -6.008 -3.128 31.979) 32.688 3.674 ( 4.148 2.428 -24.170) 24.643 3.674 ( 0.029 4.806 24.170) 24.643 4.246 ( -6.100 -0.169 -13.780) 15.071 4.246 ( 2.903 -5.368 13.780) 15.071 5.500 ( -9.294 -15.055 -4.232) 18.192 5.500 ( -8.391 -15.576 4.232) 18.192 5.923 ( -9.386 6.395 -6.012) 12.851 5.923 ( 10.231 -4.931 6.012) 12.851 6.408 ( 10.125 1.466 -2.099) 10.443 6.408 ( -3.793 9.501 2.099) 10.443 8.877 ( 1.414 -1.127 -2.369) 2.980 8.877 ( -1.683 0.661 2.369) 2.980 8.983 ( 0.619 3.505 -7.589) 8.382 8.983 ( 2.726 2.289 7.589) 8.382 9.453 ( -2.811 0.240 -3.097) 4.189 9.453 ( 1.613 -2.314 3.097) 4.189 10.673 ( -2.612 -1.123 -3.957) 4.873 10.673 ( 0.334 -2.824 3.957) 4.873 10.819 ( 1.981 3.994 -2.898) 5.318 10.819 ( 2.469 3.713 2.898) 5.318 11.207 ( -0.885 0.271 -8.491) 8.541 11.207 ( 0.677 -0.631 8.491) 8.541 11.643 ( 1.518 0.565 -4.009) 4.324 11.643 ( -0.269 1.597 4.009) 4.324 11.788 ( 2.774 5.782 -2.424) 6.856 11.788 ( 3.620 5.293 2.424) 6.856 12.378 ( 2.323 1.039 -14.275) 14.500 12.378 ( -0.262 2.531 14.275) 14.500 ======================= Grid point 580 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) 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: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.591 ( 0.000 -0.000 -28.433) 28.433 3.591 ( 0.000 -0.000 -28.433) 28.433 3.591 ( -0.000 0.000 28.433) 28.433 3.591 ( -0.000 0.000 28.433) 28.433 4.301 ( 0.000 -0.000 -23.440) 23.440 4.301 ( -0.000 0.000 23.440) 23.440 5.808 ( 0.000 -0.000 -11.760) 11.760 5.808 ( -0.000 0.000 11.760) 11.760 6.099 ( 0.000 -0.000 -4.983) 4.983 6.099 ( -0.000 0.000 4.983) 4.983 6.099 ( 0.000 -0.000 -4.983) 4.983 6.099 ( -0.000 0.000 4.983) 4.983 8.898 ( 0.000 -0.000 -7.227) 7.227 8.898 ( 0.000 -0.000 -7.227) 7.227 8.898 ( -0.000 0.000 7.227) 7.227 8.898 ( -0.000 0.000 7.227) 7.227 9.479 ( 0.000 -0.000 -5.630) 5.630 9.479 ( -0.000 0.000 5.630) 5.630 10.718 ( 0.000 -0.000 -3.397) 3.397 10.718 ( 0.000 -0.000 -3.397) 3.397 10.718 ( -0.000 0.000 3.397) 3.397 10.718 ( -0.000 0.000 3.397) 3.397 11.228 ( 0.000 -0.000 -9.873) 9.873 11.228 ( -0.000 0.000 9.873) 9.873 11.634 ( 0.000 -0.000 -4.664) 4.664 11.634 ( 0.000 -0.000 -4.664) 4.664 11.634 ( -0.000 0.000 4.664) 4.664 11.634 ( -0.000 0.000 4.664) 4.664 12.343 ( 0.000 -0.000 -18.596) 18.596 12.343 ( -0.000 0.000 18.596) 18.596 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30000 10.0 7475.775 7475.775 8598.481 0.000 -0.000 0.000 3/30000 20.0 4435.686 4435.686 5391.960 0.000 -0.000 0.000 3/30000 30.0 1874.598 1874.598 1962.589 0.000 -0.000 0.000 3/30000 40.0 940.805 940.805 974.776 0.000 -0.000 0.000 3/30000 50.0 568.838 568.838 593.716 0.000 -0.000 0.000 3/30000 60.0 383.701 383.701 401.251 0.000 -0.000 0.000 3/30000 70.0 276.937 276.937 289.303 0.000 -0.000 0.000 3/30000 80.0 209.860 209.860 218.845 0.000 -0.000 0.000 3/30000 90.0 165.267 165.267 172.059 0.000 -0.000 0.000 3/30000 100.0 134.319 134.319 139.656 0.000 -0.000 0.000 3/30000 110.0 112.063 112.063 116.403 0.000 -0.000 0.000 3/30000 120.0 95.557 95.557 99.193 0.000 -0.000 0.000 3/30000 130.0 82.982 82.982 86.102 0.000 -0.000 0.000 3/30000 140.0 73.170 73.170 75.902 0.000 -0.000 0.000 3/30000 150.0 65.352 65.352 67.785 0.000 -0.000 0.000 3/30000 160.0 59.007 59.007 61.202 0.000 -0.000 0.000 3/30000 170.0 53.772 53.772 55.775 0.000 -0.000 0.000 3/30000 180.0 49.389 49.389 51.234 0.000 -0.000 0.000 3/30000 190.0 45.673 45.673 47.385 0.000 -0.000 0.000 3/30000 200.0 42.486 42.486 44.085 0.000 -0.000 0.000 3/30000 210.0 39.725 39.725 41.227 0.000 -0.000 0.000 3/30000 220.0 37.310 37.310 38.727 0.000 -0.000 0.000 3/30000 230.0 35.182 35.182 36.524 0.000 -0.000 0.000 3/30000 240.0 33.291 33.291 34.567 0.000 -0.000 0.000 3/30000 250.0 31.601 31.601 32.818 0.000 -0.000 0.000 3/30000 260.0 30.081 30.081 31.245 0.000 -0.000 0.000 3/30000 270.0 28.707 28.707 29.822 0.000 -0.000 0.000 3/30000 280.0 27.458 27.458 28.529 0.000 -0.000 0.000 3/30000 290.0 26.317 26.317 27.348 0.000 -0.000 0.000 3/30000 300.0 25.272 25.272 26.265 0.000 -0.000 0.000 3/30000 310.0 24.310 24.310 25.269 0.000 -0.000 0.000 3/30000 320.0 23.422 23.422 24.349 0.000 -0.000 0.000 3/30000 330.0 22.599 22.599 23.497 0.000 -0.000 0.000 3/30000 340.0 21.835 21.835 22.705 0.000 -0.000 0.000 3/30000 350.0 21.122 21.122 21.966 0.000 -0.000 0.000 3/30000 360.0 20.457 20.457 21.277 0.000 -0.000 0.000 3/30000 370.0 19.834 19.834 20.631 0.000 -0.000 0.000 3/30000 380.0 19.249 19.249 20.024 0.000 -0.000 0.000 3/30000 390.0 18.699 18.699 19.454 0.000 -0.000 0.000 3/30000 400.0 18.181 18.181 18.917 0.000 -0.000 0.000 3/30000 410.0 17.691 17.691 18.409 0.000 -0.000 0.000 3/30000 420.0 17.229 17.229 17.929 0.000 -0.000 0.000 3/30000 430.0 16.791 16.791 17.475 0.000 -0.000 0.000 3/30000 440.0 16.375 16.375 17.043 0.000 -0.000 0.000 3/30000 450.0 15.980 15.980 16.633 0.000 -0.000 0.000 3/30000 460.0 15.604 15.604 16.243 0.000 -0.000 0.000 3/30000 470.0 15.246 15.246 15.872 0.000 -0.000 0.000 3/30000 480.0 14.905 14.905 15.517 0.000 -0.000 0.000 3/30000 490.0 14.579 14.579 15.179 0.000 -0.000 0.000 3/30000 500.0 14.267 14.267 14.855 0.000 -0.000 0.000 3/30000 510.0 13.969 13.969 14.546 0.000 -0.000 0.000 3/30000 520.0 13.683 13.683 14.249 0.000 -0.000 0.000 3/30000 530.0 13.410 13.410 13.965 0.000 -0.000 0.000 3/30000 540.0 13.147 13.147 13.692 0.000 -0.000 0.000 3/30000 550.0 12.894 12.894 13.429 0.000 -0.000 0.000 3/30000 560.0 12.652 12.652 13.177 0.000 -0.000 0.000 3/30000 570.0 12.418 12.418 12.935 0.000 -0.000 0.000 3/30000 580.0 12.193 12.193 12.701 0.000 -0.000 0.000 3/30000 590.0 11.976 11.976 12.476 0.000 -0.000 0.000 3/30000 600.0 11.768 11.768 12.259 0.000 -0.000 0.000 3/30000 610.0 11.566 11.566 12.049 0.000 -0.000 0.000 3/30000 620.0 11.371 11.371 11.847 0.000 -0.000 0.000 3/30000 630.0 11.183 11.183 11.651 0.000 -0.000 0.000 3/30000 640.0 11.001 11.001 11.462 0.000 -0.000 0.000 3/30000 650.0 10.825 10.825 11.279 0.000 -0.000 0.000 3/30000 660.0 10.655 10.655 11.102 0.000 -0.000 0.000 3/30000 670.0 10.490 10.490 10.931 0.000 -0.000 0.000 3/30000 680.0 10.330 10.330 10.764 0.000 -0.000 0.000 3/30000 690.0 10.176 10.176 10.603 0.000 -0.000 0.000 3/30000 700.0 10.025 10.025 10.447 0.000 -0.000 0.000 3/30000 710.0 9.879 9.879 10.296 0.000 -0.000 0.000 3/30000 720.0 9.738 9.738 10.148 0.000 -0.000 0.000 3/30000 730.0 9.600 9.600 10.005 0.000 -0.000 0.000 3/30000 740.0 9.467 9.467 9.866 0.000 -0.000 0.000 3/30000 750.0 9.337 9.337 9.731 0.000 -0.000 0.000 3/30000 760.0 9.211 9.211 9.600 0.000 -0.000 0.000 3/30000 770.0 9.088 9.088 9.472 0.000 -0.000 0.000 3/30000 780.0 8.968 8.968 9.348 0.000 -0.000 0.000 3/30000 790.0 8.852 8.852 9.226 0.000 -0.000 0.000 3/30000 800.0 8.738 8.738 9.108 0.000 -0.000 0.000 3/30000 810.0 8.628 8.628 8.993 0.000 -0.000 0.000 3/30000 820.0 8.520 8.520 8.881 0.000 -0.000 0.000 3/30000 830.0 8.415 8.415 8.772 0.000 -0.000 0.000 3/30000 840.0 8.313 8.313 8.665 0.000 -0.000 0.000 3/30000 850.0 8.213 8.213 8.561 0.000 -0.000 0.000 3/30000 860.0 8.115 8.115 8.460 0.000 -0.000 0.000 3/30000 870.0 8.020 8.020 8.361 0.000 -0.000 0.000 3/30000 880.0 7.927 7.927 8.264 0.000 -0.000 0.000 3/30000 890.0 7.836 7.836 8.169 0.000 -0.000 0.000 3/30000 900.0 7.747 7.747 8.077 0.000 -0.000 0.000 3/30000 910.0 7.661 7.661 7.987 0.000 -0.000 0.000 3/30000 920.0 7.576 7.576 7.898 0.000 -0.000 0.000 3/30000 930.0 7.493 7.493 7.812 0.000 -0.000 0.000 3/30000 940.0 7.412 7.412 7.728 0.000 -0.000 0.000 3/30000 950.0 7.332 7.332 7.645 0.000 -0.000 0.000 3/30000 960.0 7.255 7.255 7.564 0.000 -0.000 0.000 3/30000 970.0 7.179 7.179 7.485 0.000 -0.000 0.000 3/30000 980.0 7.104 7.104 7.408 0.000 -0.000 0.000 3/30000 990.0 7.032 7.032 7.332 0.000 -0.000 0.000 3/30000 1000.0 6.960 6.960 7.257 0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:36:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|