----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:22:49]------------------------- 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: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.065728084842232 1.192648665856230 9.492433736666655 b -2.065728084842227 1.192648665856230 9.492433736666655 c 0.000000000000001 -2.385297331712463 9.492433736666655 Atomic positions (fractional): *1 Bi 0.40036842359497 0.40036842359497 0.40036842359497 208.980 2 Bi 0.59963157640503 0.59963157640503 0.59963157640503 208.980 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Se 0.21099589776162 0.21099589776162 0.21099589776162 78.960 5 Se 0.78900410223838 0.78900410223838 0.78900410223838 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.131456169684459 0.000000000000000 0.000000000000000 b -2.065728084842228 3.577945997568693 0.000000000000000 c 0.000000000000000 0.000000000000000 28.477301209999997 Atomic positions (fractional): *1 Bi 0.66666666666667 0.33333333333333 0.73370175692830 208.980 > 1 2 Bi 0.66666666666667 0.33333333333333 0.93296490973836 208.980 > 2 3 Bi 0.33333333333333 0.66666666666667 0.06703509026164 208.980 > 1 4 Bi 0.33333333333333 0.66666666666667 0.26629824307169 208.980 > 2 5 Bi 0.00000000000000 0.00000000000000 0.40036842359497 208.980 > 1 6 Bi 0.00000000000000 0.00000000000000 0.59963157640503 208.980 > 2 *7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *8 Se 0.33333333333333 0.66666666666667 0.87766256442829 78.960 > 4 9 Se 0.00000000000000 0.00000000000000 0.78900410223838 78.960 > 5 10 Se 0.66666666666667 0.33333333333333 0.33333333333333 78.960 > 3 11 Se 0.00000000000000 0.00000000000000 0.21099589776162 78.960 > 4 12 Se 0.66666666666667 0.33333333333333 0.12233743557172 78.960 > 5 13 Se 0.33333333333333 0.66666666666667 0.66666666666667 78.960 > 3 14 Se 0.66666666666667 0.33333333333333 0.54432923109495 78.960 > 4 15 Se 0.33333333333333 0.66666666666667 0.45567076890505 78.960 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.394368509053379 0.000000000000000 0.000000000000000 b -6.197184254526684 10.733837992706079 0.000000000000000 c 0.000000000000000 0.000000000000000 28.477301209999997 Atomic positions (fractional): *1 Bi 0.22222222222222 0.11111111111111 0.73370175692830 208.980 > 1 2 Bi 0.55555555555556 0.11111111111111 0.73370175692830 208.980 > 1 3 Bi 0.88888888888889 0.11111111111111 0.73370175692830 208.980 > 1 4 Bi 0.22222222222222 0.44444444444444 0.73370175692830 208.980 > 1 5 Bi 0.55555555555556 0.44444444444444 0.73370175692830 208.980 > 1 6 Bi 0.88888888888889 0.44444444444444 0.73370175692830 208.980 > 1 7 Bi 0.22222222222222 0.77777777777778 0.73370175692830 208.980 > 1 8 Bi 0.55555555555556 0.77777777777778 0.73370175692830 208.980 > 1 9 Bi 0.88888888888889 0.77777777777778 0.73370175692830 208.980 > 1 10 Bi 0.22222222222222 0.11111111111111 0.93296490973836 208.980 > 2 11 Bi 0.55555555555556 0.11111111111111 0.93296490973836 208.980 > 2 12 Bi 0.88888888888889 0.11111111111111 0.93296490973836 208.980 > 2 13 Bi 0.22222222222222 0.44444444444444 0.93296490973836 208.980 > 2 14 Bi 0.55555555555556 0.44444444444444 0.93296490973836 208.980 > 2 15 Bi 0.88888888888889 0.44444444444444 0.93296490973836 208.980 > 2 16 Bi 0.22222222222222 0.77777777777778 0.93296490973836 208.980 > 2 17 Bi 0.55555555555556 0.77777777777778 0.93296490973836 208.980 > 2 18 Bi 0.88888888888889 0.77777777777778 0.93296490973836 208.980 > 2 19 Bi 0.11111111111111 0.22222222222222 0.06703509026164 208.980 > 1 20 Bi 0.44444444444444 0.22222222222222 0.06703509026164 208.980 > 1 21 Bi 0.77777777777778 0.22222222222222 0.06703509026164 208.980 > 1 22 Bi 0.11111111111111 0.55555555555556 0.06703509026164 208.980 > 1 23 Bi 0.44444444444444 0.55555555555556 0.06703509026164 208.980 > 1 24 Bi 0.77777777777778 0.55555555555556 0.06703509026164 208.980 > 1 25 Bi 0.11111111111111 0.88888888888889 0.06703509026164 208.980 > 1 26 Bi 0.44444444444444 0.88888888888889 0.06703509026164 208.980 > 1 27 Bi 0.77777777777778 0.88888888888889 0.06703509026164 208.980 > 1 28 Bi 0.11111111111111 0.22222222222222 0.26629824307169 208.980 > 2 29 Bi 0.44444444444444 0.22222222222222 0.26629824307169 208.980 > 2 30 Bi 0.77777777777778 0.22222222222222 0.26629824307169 208.980 > 2 31 Bi 0.11111111111111 0.55555555555556 0.26629824307169 208.980 > 2 32 Bi 0.44444444444444 0.55555555555556 0.26629824307169 208.980 > 2 33 Bi 0.77777777777778 0.55555555555556 0.26629824307169 208.980 > 2 34 Bi 0.11111111111111 0.88888888888889 0.26629824307169 208.980 > 2 35 Bi 0.44444444444444 0.88888888888889 0.26629824307169 208.980 > 2 36 Bi 0.77777777777778 0.88888888888889 0.26629824307169 208.980 > 2 37 Bi 0.00000000000000 0.00000000000000 0.40036842359497 208.980 > 1 38 Bi 0.33333333333333 0.00000000000000 0.40036842359497 208.980 > 1 39 Bi 0.66666666666667 0.00000000000000 0.40036842359497 208.980 > 1 40 Bi 0.00000000000000 0.33333333333333 0.40036842359497 208.980 > 1 41 Bi 0.33333333333333 0.33333333333333 0.40036842359497 208.980 > 1 42 Bi 0.66666666666667 0.33333333333333 0.40036842359497 208.980 > 1 43 Bi 0.00000000000000 0.66666666666667 0.40036842359497 208.980 > 1 44 Bi 0.33333333333333 0.66666666666667 0.40036842359497 208.980 > 1 45 Bi 0.66666666666667 0.66666666666667 0.40036842359497 208.980 > 1 46 Bi 0.00000000000000 0.00000000000000 0.59963157640503 208.980 > 2 47 Bi 0.33333333333333 0.00000000000000 0.59963157640503 208.980 > 2 48 Bi 0.66666666666667 0.00000000000000 0.59963157640503 208.980 > 2 49 Bi 0.00000000000000 0.33333333333333 0.59963157640503 208.980 > 2 50 Bi 0.33333333333333 0.33333333333333 0.59963157640503 208.980 > 2 51 Bi 0.66666666666667 0.33333333333333 0.59963157640503 208.980 > 2 52 Bi 0.00000000000000 0.66666666666667 0.59963157640503 208.980 > 2 53 Bi 0.33333333333333 0.66666666666667 0.59963157640503 208.980 > 2 54 Bi 0.66666666666667 0.66666666666667 0.59963157640503 208.980 > 2 *55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 *64 Se 0.11111111111111 0.22222222222222 0.87766256442829 78.960 > 4 65 Se 0.44444444444444 0.22222222222222 0.87766256442829 78.960 > 4 66 Se 0.77777777777778 0.22222222222222 0.87766256442829 78.960 > 4 67 Se 0.11111111111111 0.55555555555556 0.87766256442829 78.960 > 4 68 Se 0.44444444444444 0.55555555555556 0.87766256442829 78.960 > 4 69 Se 0.77777777777778 0.55555555555556 0.87766256442829 78.960 > 4 70 Se 0.11111111111111 0.88888888888889 0.87766256442829 78.960 > 4 71 Se 0.44444444444444 0.88888888888889 0.87766256442829 78.960 > 4 72 Se 0.77777777777778 0.88888888888889 0.87766256442829 78.960 > 4 73 Se 0.00000000000000 0.00000000000000 0.78900410223838 78.960 > 5 74 Se 0.33333333333333 0.00000000000000 0.78900410223838 78.960 > 5 75 Se 0.66666666666667 0.00000000000000 0.78900410223838 78.960 > 5 76 Se 0.00000000000000 0.33333333333333 0.78900410223838 78.960 > 5 77 Se 0.33333333333333 0.33333333333333 0.78900410223838 78.960 > 5 78 Se 0.66666666666667 0.33333333333333 0.78900410223838 78.960 > 5 79 Se 0.00000000000000 0.66666666666667 0.78900410223838 78.960 > 5 80 Se 0.33333333333333 0.66666666666667 0.78900410223838 78.960 > 5 81 Se 0.66666666666667 0.66666666666667 0.78900410223838 78.960 > 5 82 Se 0.22222222222222 0.11111111111111 0.33333333333333 78.960 > 3 83 Se 0.55555555555556 0.11111111111111 0.33333333333333 78.960 > 3 84 Se 0.88888888888889 0.11111111111111 0.33333333333333 78.960 > 3 85 Se 0.22222222222222 0.44444444444444 0.33333333333333 78.960 > 3 86 Se 0.55555555555556 0.44444444444444 0.33333333333333 78.960 > 3 87 Se 0.88888888888889 0.44444444444444 0.33333333333333 78.960 > 3 88 Se 0.22222222222222 0.77777777777778 0.33333333333333 78.960 > 3 89 Se 0.55555555555556 0.77777777777778 0.33333333333333 78.960 > 3 90 Se 0.88888888888889 0.77777777777778 0.33333333333333 78.960 > 3 91 Se 0.00000000000000 0.00000000000000 0.21099589776162 78.960 > 4 92 Se 0.33333333333333 0.00000000000000 0.21099589776162 78.960 > 4 93 Se 0.66666666666667 0.00000000000000 0.21099589776162 78.960 > 4 94 Se 0.00000000000000 0.33333333333333 0.21099589776162 78.960 > 4 95 Se 0.33333333333333 0.33333333333333 0.21099589776162 78.960 > 4 96 Se 0.66666666666667 0.33333333333333 0.21099589776162 78.960 > 4 97 Se 0.00000000000000 0.66666666666667 0.21099589776162 78.960 > 4 98 Se 0.33333333333333 0.66666666666667 0.21099589776162 78.960 > 4 99 Se 0.66666666666667 0.66666666666667 0.21099589776162 78.960 > 4 100 Se 0.22222222222222 0.11111111111111 0.12233743557172 78.960 > 5 101 Se 0.55555555555556 0.11111111111111 0.12233743557172 78.960 > 5 102 Se 0.88888888888889 0.11111111111111 0.12233743557172 78.960 > 5 103 Se 0.22222222222222 0.44444444444444 0.12233743557172 78.960 > 5 104 Se 0.55555555555556 0.44444444444444 0.12233743557172 78.960 > 5 105 Se 0.88888888888889 0.44444444444444 0.12233743557172 78.960 > 5 106 Se 0.22222222222222 0.77777777777778 0.12233743557172 78.960 > 5 107 Se 0.55555555555556 0.77777777777778 0.12233743557172 78.960 > 5 108 Se 0.88888888888889 0.77777777777778 0.12233743557172 78.960 > 5 109 Se 0.11111111111111 0.22222222222222 0.66666666666667 78.960 > 3 110 Se 0.44444444444444 0.22222222222222 0.66666666666667 78.960 > 3 111 Se 0.77777777777778 0.22222222222222 0.66666666666667 78.960 > 3 112 Se 0.11111111111111 0.55555555555556 0.66666666666667 78.960 > 3 113 Se 0.44444444444444 0.55555555555556 0.66666666666667 78.960 > 3 114 Se 0.77777777777778 0.55555555555556 0.66666666666667 78.960 > 3 115 Se 0.11111111111111 0.88888888888889 0.66666666666667 78.960 > 3 116 Se 0.44444444444444 0.88888888888889 0.66666666666667 78.960 > 3 117 Se 0.77777777777778 0.88888888888889 0.66666666666667 78.960 > 3 118 Se 0.22222222222222 0.11111111111111 0.54432923109495 78.960 > 4 119 Se 0.55555555555556 0.11111111111111 0.54432923109495 78.960 > 4 120 Se 0.88888888888889 0.11111111111111 0.54432923109495 78.960 > 4 121 Se 0.22222222222222 0.44444444444444 0.54432923109495 78.960 > 4 122 Se 0.55555555555556 0.44444444444444 0.54432923109495 78.960 > 4 123 Se 0.88888888888889 0.44444444444444 0.54432923109495 78.960 > 4 124 Se 0.22222222222222 0.77777777777778 0.54432923109495 78.960 > 4 125 Se 0.55555555555556 0.77777777777778 0.54432923109495 78.960 > 4 126 Se 0.88888888888889 0.77777777777778 0.54432923109495 78.960 > 4 127 Se 0.11111111111111 0.22222222222222 0.45567076890505 78.960 > 5 128 Se 0.44444444444444 0.22222222222222 0.45567076890505 78.960 > 5 129 Se 0.77777777777778 0.22222222222222 0.45567076890505 78.960 > 5 130 Se 0.11111111111111 0.55555555555556 0.45567076890505 78.960 > 5 131 Se 0.44444444444444 0.55555555555556 0.45567076890505 78.960 > 5 132 Se 0.77777777777778 0.55555555555556 0.45567076890505 78.960 > 5 133 Se 0.11111111111111 0.88888888888889 0.45567076890505 78.960 > 5 134 Se 0.44444444444444 0.88888888888889 0.45567076890505 78.960 > 5 135 Se 0.77777777777778 0.88888888888889 0.45567076890505 78.960 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.2302157 -0.0000000 0.0000000 0.0000000 23.2302157 0.0000000 0.0000000 0.0000000 84.7590444 -------------------------- Born effective charges -------------------------- 1 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 2 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 3 Se -4.9397490 0.0000000 0.0000000 -0.0000000 -4.9397490 0.0000000 0.0000000 0.0000000 -2.7164185 4 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 5 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 ---------------------------------------------------------------------------- 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: 405/405 Permutation basis: 4263/4263 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 319 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (78, 75), data: True |-- (100, 100), data: True |-- (144, 141), data: True ----- Solver_atoms: 1 -- 135 / 135 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.270 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.283 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 405/405 Permutation basis: 4263/4263 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 319 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: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (78, 75), data: True |-- (100, 100), data: True |-- (144, 141), 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 2026-01-08 10:22:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:22:55]------------------------- 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): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.065728084842232 1.192648665856230 9.492433736666655 b -2.065728084842227 1.192648665856230 9.492433736666655 c 0.000000000000001 -2.385297331712463 9.492433736666655 Atomic positions (fractional): 1 Bi 0.40036842359497 0.40036842359497 0.40036842359497 208.980 2 Bi 0.59963157640503 0.59963157640503 0.59963157640503 208.980 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Se 0.21099589776162 0.21099589776162 0.21099589776162 78.960 5 Se 0.78900410223838 0.78900410223838 0.78900410223838 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.394368509053379 0.000000000000000 0.000000000000000 b -6.197184254526684 10.733837992706079 0.000000000000000 c 0.000000000000000 0.000000000000000 28.477301209999997 Atomic positions (fractional): 1 Bi 0.22222222222222 0.11111111111111 0.73370175692830 208.980 > 1 2 Bi 0.55555555555556 0.11111111111111 0.73370175692830 208.980 > 1 3 Bi 0.88888888888889 0.11111111111111 0.73370175692830 208.980 > 1 4 Bi 0.22222222222222 0.44444444444444 0.73370175692830 208.980 > 1 5 Bi 0.55555555555556 0.44444444444444 0.73370175692830 208.980 > 1 6 Bi 0.88888888888889 0.44444444444444 0.73370175692830 208.980 > 1 7 Bi 0.22222222222222 0.77777777777778 0.73370175692830 208.980 > 1 8 Bi 0.55555555555556 0.77777777777778 0.73370175692830 208.980 > 1 9 Bi 0.88888888888889 0.77777777777778 0.73370175692830 208.980 > 1 10 Bi 0.22222222222222 0.11111111111111 0.93296490973836 208.980 > 10 11 Bi 0.55555555555556 0.11111111111111 0.93296490973836 208.980 > 10 12 Bi 0.88888888888889 0.11111111111111 0.93296490973836 208.980 > 10 13 Bi 0.22222222222222 0.44444444444444 0.93296490973836 208.980 > 10 14 Bi 0.55555555555556 0.44444444444444 0.93296490973836 208.980 > 10 15 Bi 0.88888888888889 0.44444444444444 0.93296490973836 208.980 > 10 16 Bi 0.22222222222222 0.77777777777778 0.93296490973836 208.980 > 10 17 Bi 0.55555555555556 0.77777777777778 0.93296490973836 208.980 > 10 18 Bi 0.88888888888889 0.77777777777778 0.93296490973836 208.980 > 10 19 Bi 0.11111111111111 0.22222222222222 0.06703509026164 208.980 > 1 20 Bi 0.44444444444444 0.22222222222222 0.06703509026164 208.980 > 1 21 Bi 0.77777777777778 0.22222222222222 0.06703509026164 208.980 > 1 22 Bi 0.11111111111111 0.55555555555556 0.06703509026164 208.980 > 1 23 Bi 0.44444444444444 0.55555555555556 0.06703509026164 208.980 > 1 24 Bi 0.77777777777778 0.55555555555556 0.06703509026164 208.980 > 1 25 Bi 0.11111111111111 0.88888888888889 0.06703509026164 208.980 > 1 26 Bi 0.44444444444444 0.88888888888889 0.06703509026164 208.980 > 1 27 Bi 0.77777777777778 0.88888888888889 0.06703509026164 208.980 > 1 28 Bi 0.11111111111111 0.22222222222222 0.26629824307169 208.980 > 10 29 Bi 0.44444444444444 0.22222222222222 0.26629824307169 208.980 > 10 30 Bi 0.77777777777778 0.22222222222222 0.26629824307169 208.980 > 10 31 Bi 0.11111111111111 0.55555555555556 0.26629824307169 208.980 > 10 32 Bi 0.44444444444444 0.55555555555556 0.26629824307169 208.980 > 10 33 Bi 0.77777777777778 0.55555555555556 0.26629824307169 208.980 > 10 34 Bi 0.11111111111111 0.88888888888889 0.26629824307169 208.980 > 10 35 Bi 0.44444444444444 0.88888888888889 0.26629824307169 208.980 > 10 36 Bi 0.77777777777778 0.88888888888889 0.26629824307169 208.980 > 10 37 Bi 0.00000000000000 0.00000000000000 0.40036842359497 208.980 > 1 38 Bi 0.33333333333333 0.00000000000000 0.40036842359497 208.980 > 1 39 Bi 0.66666666666667 0.00000000000000 0.40036842359497 208.980 > 1 40 Bi 0.00000000000000 0.33333333333333 0.40036842359497 208.980 > 1 41 Bi 0.33333333333333 0.33333333333333 0.40036842359497 208.980 > 1 42 Bi 0.66666666666667 0.33333333333333 0.40036842359497 208.980 > 1 43 Bi 0.00000000000000 0.66666666666667 0.40036842359497 208.980 > 1 44 Bi 0.33333333333333 0.66666666666667 0.40036842359497 208.980 > 1 45 Bi 0.66666666666667 0.66666666666667 0.40036842359497 208.980 > 1 46 Bi 0.00000000000000 0.00000000000000 0.59963157640503 208.980 > 10 47 Bi 0.33333333333333 0.00000000000000 0.59963157640503 208.980 > 10 48 Bi 0.66666666666667 0.00000000000000 0.59963157640503 208.980 > 10 49 Bi 0.00000000000000 0.33333333333333 0.59963157640503 208.980 > 10 50 Bi 0.33333333333333 0.33333333333333 0.59963157640503 208.980 > 10 51 Bi 0.66666666666667 0.33333333333333 0.59963157640503 208.980 > 10 52 Bi 0.00000000000000 0.66666666666667 0.59963157640503 208.980 > 10 53 Bi 0.33333333333333 0.66666666666667 0.59963157640503 208.980 > 10 54 Bi 0.66666666666667 0.66666666666667 0.59963157640503 208.980 > 10 55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 55 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 55 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 55 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 55 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 55 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 55 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 55 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 55 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 55 64 Se 0.11111111111111 0.22222222222222 0.87766256442829 78.960 > 64 65 Se 0.44444444444444 0.22222222222222 0.87766256442829 78.960 > 64 66 Se 0.77777777777778 0.22222222222222 0.87766256442829 78.960 > 64 67 Se 0.11111111111111 0.55555555555556 0.87766256442829 78.960 > 64 68 Se 0.44444444444444 0.55555555555556 0.87766256442829 78.960 > 64 69 Se 0.77777777777778 0.55555555555556 0.87766256442829 78.960 > 64 70 Se 0.11111111111111 0.88888888888889 0.87766256442829 78.960 > 64 71 Se 0.44444444444444 0.88888888888889 0.87766256442829 78.960 > 64 72 Se 0.77777777777778 0.88888888888889 0.87766256442829 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.78900410223838 78.960 > 73 74 Se 0.33333333333333 0.00000000000000 0.78900410223838 78.960 > 73 75 Se 0.66666666666667 0.00000000000000 0.78900410223838 78.960 > 73 76 Se 0.00000000000000 0.33333333333333 0.78900410223838 78.960 > 73 77 Se 0.33333333333333 0.33333333333333 0.78900410223838 78.960 > 73 78 Se 0.66666666666667 0.33333333333333 0.78900410223838 78.960 > 73 79 Se 0.00000000000000 0.66666666666667 0.78900410223838 78.960 > 73 80 Se 0.33333333333333 0.66666666666667 0.78900410223838 78.960 > 73 81 Se 0.66666666666667 0.66666666666667 0.78900410223838 78.960 > 73 82 Se 0.22222222222222 0.11111111111111 0.33333333333333 78.960 > 55 83 Se 0.55555555555556 0.11111111111111 0.33333333333333 78.960 > 55 84 Se 0.88888888888889 0.11111111111111 0.33333333333333 78.960 > 55 85 Se 0.22222222222222 0.44444444444444 0.33333333333333 78.960 > 55 86 Se 0.55555555555556 0.44444444444444 0.33333333333333 78.960 > 55 87 Se 0.88888888888889 0.44444444444444 0.33333333333333 78.960 > 55 88 Se 0.22222222222222 0.77777777777778 0.33333333333333 78.960 > 55 89 Se 0.55555555555556 0.77777777777778 0.33333333333333 78.960 > 55 90 Se 0.88888888888889 0.77777777777778 0.33333333333333 78.960 > 55 91 Se 0.00000000000000 0.00000000000000 0.21099589776162 78.960 > 64 92 Se 0.33333333333333 0.00000000000000 0.21099589776162 78.960 > 64 93 Se 0.66666666666667 0.00000000000000 0.21099589776162 78.960 > 64 94 Se 0.00000000000000 0.33333333333333 0.21099589776162 78.960 > 64 95 Se 0.33333333333333 0.33333333333333 0.21099589776162 78.960 > 64 96 Se 0.66666666666667 0.33333333333333 0.21099589776162 78.960 > 64 97 Se 0.00000000000000 0.66666666666667 0.21099589776162 78.960 > 64 98 Se 0.33333333333333 0.66666666666667 0.21099589776162 78.960 > 64 99 Se 0.66666666666667 0.66666666666667 0.21099589776162 78.960 > 64 100 Se 0.22222222222222 0.11111111111111 0.12233743557172 78.960 > 73 101 Se 0.55555555555556 0.11111111111111 0.12233743557172 78.960 > 73 102 Se 0.88888888888889 0.11111111111111 0.12233743557172 78.960 > 73 103 Se 0.22222222222222 0.44444444444444 0.12233743557172 78.960 > 73 104 Se 0.55555555555556 0.44444444444444 0.12233743557172 78.960 > 73 105 Se 0.88888888888889 0.44444444444444 0.12233743557172 78.960 > 73 106 Se 0.22222222222222 0.77777777777778 0.12233743557172 78.960 > 73 107 Se 0.55555555555556 0.77777777777778 0.12233743557172 78.960 > 73 108 Se 0.88888888888889 0.77777777777778 0.12233743557172 78.960 > 73 109 Se 0.11111111111111 0.22222222222222 0.66666666666667 78.960 > 55 110 Se 0.44444444444444 0.22222222222222 0.66666666666667 78.960 > 55 111 Se 0.77777777777778 0.22222222222222 0.66666666666667 78.960 > 55 112 Se 0.11111111111111 0.55555555555556 0.66666666666667 78.960 > 55 113 Se 0.44444444444444 0.55555555555556 0.66666666666667 78.960 > 55 114 Se 0.77777777777778 0.55555555555556 0.66666666666667 78.960 > 55 115 Se 0.11111111111111 0.88888888888889 0.66666666666667 78.960 > 55 116 Se 0.44444444444444 0.88888888888889 0.66666666666667 78.960 > 55 117 Se 0.77777777777778 0.88888888888889 0.66666666666667 78.960 > 55 118 Se 0.22222222222222 0.11111111111111 0.54432923109495 78.960 > 64 119 Se 0.55555555555556 0.11111111111111 0.54432923109495 78.960 > 64 120 Se 0.88888888888889 0.11111111111111 0.54432923109495 78.960 > 64 121 Se 0.22222222222222 0.44444444444444 0.54432923109495 78.960 > 64 122 Se 0.55555555555556 0.44444444444444 0.54432923109495 78.960 > 64 123 Se 0.88888888888889 0.44444444444444 0.54432923109495 78.960 > 64 124 Se 0.22222222222222 0.77777777777778 0.54432923109495 78.960 > 64 125 Se 0.55555555555556 0.77777777777778 0.54432923109495 78.960 > 64 126 Se 0.88888888888889 0.77777777777778 0.54432923109495 78.960 > 64 127 Se 0.11111111111111 0.22222222222222 0.45567076890505 78.960 > 73 128 Se 0.44444444444444 0.22222222222222 0.45567076890505 78.960 > 73 129 Se 0.77777777777778 0.22222222222222 0.45567076890505 78.960 > 73 130 Se 0.11111111111111 0.55555555555556 0.45567076890505 78.960 > 73 131 Se 0.44444444444444 0.55555555555556 0.45567076890505 78.960 > 73 132 Se 0.77777777777778 0.55555555555556 0.45567076890505 78.960 > 73 133 Se 0.11111111111111 0.88888888888889 0.45567076890505 78.960 > 73 134 Se 0.44444444444444 0.88888888888889 0.45567076890505 78.960 > 73 135 Se 0.77777777777778 0.88888888888889 0.45567076890505 78.960 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.2302157 -0.0000000 0.0000000 0.0000000 23.2302157 0.0000000 0.0000000 0.0000000 84.7590444 -------------------------- Born effective charges -------------------------- 1 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 2 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 3 Se -4.9397490 0.0000000 0.0000000 -0.0000000 -4.9397490 0.0000000 0.0000000 0.0000000 -2.7164185 4 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 5 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 ---------------------------------------------------------------------------- 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[ 55, 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[ 64, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yzz) 0.00000000 (yzz) 0.00000000 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-08 10:23:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:23:03]------------------------- 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): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.065728084842232 1.192648665856230 9.492433736666655 b -2.065728084842227 1.192648665856230 9.492433736666655 c 0.000000000000001 -2.385297331712463 9.492433736666655 Atomic positions (fractional): 1 Bi 0.40036842359497 0.40036842359497 0.40036842359497 208.980 2 Bi 0.59963157640503 0.59963157640503 0.59963157640503 208.980 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Se 0.21099589776162 0.21099589776162 0.21099589776162 78.960 5 Se 0.78900410223838 0.78900410223838 0.78900410223838 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.394368509053379 0.000000000000000 0.000000000000000 b -6.197184254526684 10.733837992706079 0.000000000000000 c 0.000000000000000 0.000000000000000 28.477301209999997 Atomic positions (fractional): 1 Bi 0.22222222222222 0.11111111111111 0.73370175692830 208.980 > 1 2 Bi 0.55555555555556 0.11111111111111 0.73370175692830 208.980 > 1 3 Bi 0.88888888888889 0.11111111111111 0.73370175692830 208.980 > 1 4 Bi 0.22222222222222 0.44444444444444 0.73370175692830 208.980 > 1 5 Bi 0.55555555555556 0.44444444444444 0.73370175692830 208.980 > 1 6 Bi 0.88888888888889 0.44444444444444 0.73370175692830 208.980 > 1 7 Bi 0.22222222222222 0.77777777777778 0.73370175692830 208.980 > 1 8 Bi 0.55555555555556 0.77777777777778 0.73370175692830 208.980 > 1 9 Bi 0.88888888888889 0.77777777777778 0.73370175692830 208.980 > 1 10 Bi 0.22222222222222 0.11111111111111 0.93296490973836 208.980 > 10 11 Bi 0.55555555555556 0.11111111111111 0.93296490973836 208.980 > 10 12 Bi 0.88888888888889 0.11111111111111 0.93296490973836 208.980 > 10 13 Bi 0.22222222222222 0.44444444444444 0.93296490973836 208.980 > 10 14 Bi 0.55555555555556 0.44444444444444 0.93296490973836 208.980 > 10 15 Bi 0.88888888888889 0.44444444444444 0.93296490973836 208.980 > 10 16 Bi 0.22222222222222 0.77777777777778 0.93296490973836 208.980 > 10 17 Bi 0.55555555555556 0.77777777777778 0.93296490973836 208.980 > 10 18 Bi 0.88888888888889 0.77777777777778 0.93296490973836 208.980 > 10 19 Bi 0.11111111111111 0.22222222222222 0.06703509026164 208.980 > 1 20 Bi 0.44444444444444 0.22222222222222 0.06703509026164 208.980 > 1 21 Bi 0.77777777777778 0.22222222222222 0.06703509026164 208.980 > 1 22 Bi 0.11111111111111 0.55555555555556 0.06703509026164 208.980 > 1 23 Bi 0.44444444444444 0.55555555555556 0.06703509026164 208.980 > 1 24 Bi 0.77777777777778 0.55555555555556 0.06703509026164 208.980 > 1 25 Bi 0.11111111111111 0.88888888888889 0.06703509026164 208.980 > 1 26 Bi 0.44444444444444 0.88888888888889 0.06703509026164 208.980 > 1 27 Bi 0.77777777777778 0.88888888888889 0.06703509026164 208.980 > 1 28 Bi 0.11111111111111 0.22222222222222 0.26629824307169 208.980 > 10 29 Bi 0.44444444444444 0.22222222222222 0.26629824307169 208.980 > 10 30 Bi 0.77777777777778 0.22222222222222 0.26629824307169 208.980 > 10 31 Bi 0.11111111111111 0.55555555555556 0.26629824307169 208.980 > 10 32 Bi 0.44444444444444 0.55555555555556 0.26629824307169 208.980 > 10 33 Bi 0.77777777777778 0.55555555555556 0.26629824307169 208.980 > 10 34 Bi 0.11111111111111 0.88888888888889 0.26629824307169 208.980 > 10 35 Bi 0.44444444444444 0.88888888888889 0.26629824307169 208.980 > 10 36 Bi 0.77777777777778 0.88888888888889 0.26629824307169 208.980 > 10 37 Bi 0.00000000000000 0.00000000000000 0.40036842359497 208.980 > 1 38 Bi 0.33333333333333 0.00000000000000 0.40036842359497 208.980 > 1 39 Bi 0.66666666666667 0.00000000000000 0.40036842359497 208.980 > 1 40 Bi 0.00000000000000 0.33333333333333 0.40036842359497 208.980 > 1 41 Bi 0.33333333333333 0.33333333333333 0.40036842359497 208.980 > 1 42 Bi 0.66666666666667 0.33333333333333 0.40036842359497 208.980 > 1 43 Bi 0.00000000000000 0.66666666666667 0.40036842359497 208.980 > 1 44 Bi 0.33333333333333 0.66666666666667 0.40036842359497 208.980 > 1 45 Bi 0.66666666666667 0.66666666666667 0.40036842359497 208.980 > 1 46 Bi 0.00000000000000 0.00000000000000 0.59963157640503 208.980 > 10 47 Bi 0.33333333333333 0.00000000000000 0.59963157640503 208.980 > 10 48 Bi 0.66666666666667 0.00000000000000 0.59963157640503 208.980 > 10 49 Bi 0.00000000000000 0.33333333333333 0.59963157640503 208.980 > 10 50 Bi 0.33333333333333 0.33333333333333 0.59963157640503 208.980 > 10 51 Bi 0.66666666666667 0.33333333333333 0.59963157640503 208.980 > 10 52 Bi 0.00000000000000 0.66666666666667 0.59963157640503 208.980 > 10 53 Bi 0.33333333333333 0.66666666666667 0.59963157640503 208.980 > 10 54 Bi 0.66666666666667 0.66666666666667 0.59963157640503 208.980 > 10 55 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 55 56 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 55 57 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 55 58 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 55 59 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 55 60 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 55 61 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 55 62 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 55 63 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 55 64 Se 0.11111111111111 0.22222222222222 0.87766256442829 78.960 > 64 65 Se 0.44444444444444 0.22222222222222 0.87766256442829 78.960 > 64 66 Se 0.77777777777778 0.22222222222222 0.87766256442829 78.960 > 64 67 Se 0.11111111111111 0.55555555555556 0.87766256442829 78.960 > 64 68 Se 0.44444444444444 0.55555555555556 0.87766256442829 78.960 > 64 69 Se 0.77777777777778 0.55555555555556 0.87766256442829 78.960 > 64 70 Se 0.11111111111111 0.88888888888889 0.87766256442829 78.960 > 64 71 Se 0.44444444444444 0.88888888888889 0.87766256442829 78.960 > 64 72 Se 0.77777777777778 0.88888888888889 0.87766256442829 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.78900410223838 78.960 > 73 74 Se 0.33333333333333 0.00000000000000 0.78900410223838 78.960 > 73 75 Se 0.66666666666667 0.00000000000000 0.78900410223838 78.960 > 73 76 Se 0.00000000000000 0.33333333333333 0.78900410223838 78.960 > 73 77 Se 0.33333333333333 0.33333333333333 0.78900410223838 78.960 > 73 78 Se 0.66666666666667 0.33333333333333 0.78900410223838 78.960 > 73 79 Se 0.00000000000000 0.66666666666667 0.78900410223838 78.960 > 73 80 Se 0.33333333333333 0.66666666666667 0.78900410223838 78.960 > 73 81 Se 0.66666666666667 0.66666666666667 0.78900410223838 78.960 > 73 82 Se 0.22222222222222 0.11111111111111 0.33333333333333 78.960 > 55 83 Se 0.55555555555556 0.11111111111111 0.33333333333333 78.960 > 55 84 Se 0.88888888888889 0.11111111111111 0.33333333333333 78.960 > 55 85 Se 0.22222222222222 0.44444444444444 0.33333333333333 78.960 > 55 86 Se 0.55555555555556 0.44444444444444 0.33333333333333 78.960 > 55 87 Se 0.88888888888889 0.44444444444444 0.33333333333333 78.960 > 55 88 Se 0.22222222222222 0.77777777777778 0.33333333333333 78.960 > 55 89 Se 0.55555555555556 0.77777777777778 0.33333333333333 78.960 > 55 90 Se 0.88888888888889 0.77777777777778 0.33333333333333 78.960 > 55 91 Se 0.00000000000000 0.00000000000000 0.21099589776162 78.960 > 64 92 Se 0.33333333333333 0.00000000000000 0.21099589776162 78.960 > 64 93 Se 0.66666666666667 0.00000000000000 0.21099589776162 78.960 > 64 94 Se 0.00000000000000 0.33333333333333 0.21099589776162 78.960 > 64 95 Se 0.33333333333333 0.33333333333333 0.21099589776162 78.960 > 64 96 Se 0.66666666666667 0.33333333333333 0.21099589776162 78.960 > 64 97 Se 0.00000000000000 0.66666666666667 0.21099589776162 78.960 > 64 98 Se 0.33333333333333 0.66666666666667 0.21099589776162 78.960 > 64 99 Se 0.66666666666667 0.66666666666667 0.21099589776162 78.960 > 64 100 Se 0.22222222222222 0.11111111111111 0.12233743557172 78.960 > 73 101 Se 0.55555555555556 0.11111111111111 0.12233743557172 78.960 > 73 102 Se 0.88888888888889 0.11111111111111 0.12233743557172 78.960 > 73 103 Se 0.22222222222222 0.44444444444444 0.12233743557172 78.960 > 73 104 Se 0.55555555555556 0.44444444444444 0.12233743557172 78.960 > 73 105 Se 0.88888888888889 0.44444444444444 0.12233743557172 78.960 > 73 106 Se 0.22222222222222 0.77777777777778 0.12233743557172 78.960 > 73 107 Se 0.55555555555556 0.77777777777778 0.12233743557172 78.960 > 73 108 Se 0.88888888888889 0.77777777777778 0.12233743557172 78.960 > 73 109 Se 0.11111111111111 0.22222222222222 0.66666666666667 78.960 > 55 110 Se 0.44444444444444 0.22222222222222 0.66666666666667 78.960 > 55 111 Se 0.77777777777778 0.22222222222222 0.66666666666667 78.960 > 55 112 Se 0.11111111111111 0.55555555555556 0.66666666666667 78.960 > 55 113 Se 0.44444444444444 0.55555555555556 0.66666666666667 78.960 > 55 114 Se 0.77777777777778 0.55555555555556 0.66666666666667 78.960 > 55 115 Se 0.11111111111111 0.88888888888889 0.66666666666667 78.960 > 55 116 Se 0.44444444444444 0.88888888888889 0.66666666666667 78.960 > 55 117 Se 0.77777777777778 0.88888888888889 0.66666666666667 78.960 > 55 118 Se 0.22222222222222 0.11111111111111 0.54432923109495 78.960 > 64 119 Se 0.55555555555556 0.11111111111111 0.54432923109495 78.960 > 64 120 Se 0.88888888888889 0.11111111111111 0.54432923109495 78.960 > 64 121 Se 0.22222222222222 0.44444444444444 0.54432923109495 78.960 > 64 122 Se 0.55555555555556 0.44444444444444 0.54432923109495 78.960 > 64 123 Se 0.88888888888889 0.44444444444444 0.54432923109495 78.960 > 64 124 Se 0.22222222222222 0.77777777777778 0.54432923109495 78.960 > 64 125 Se 0.55555555555556 0.77777777777778 0.54432923109495 78.960 > 64 126 Se 0.88888888888889 0.77777777777778 0.54432923109495 78.960 > 64 127 Se 0.11111111111111 0.22222222222222 0.45567076890505 78.960 > 73 128 Se 0.44444444444444 0.22222222222222 0.45567076890505 78.960 > 73 129 Se 0.77777777777778 0.22222222222222 0.45567076890505 78.960 > 73 130 Se 0.11111111111111 0.55555555555556 0.45567076890505 78.960 > 73 131 Se 0.44444444444444 0.55555555555556 0.45567076890505 78.960 > 73 132 Se 0.77777777777778 0.55555555555556 0.45567076890505 78.960 > 73 133 Se 0.11111111111111 0.88888888888889 0.45567076890505 78.960 > 73 134 Se 0.44444444444444 0.88888888888889 0.45567076890505 78.960 > 73 135 Se 0.77777777777778 0.88888888888889 0.45567076890505 78.960 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.2302157 -0.0000000 0.0000000 0.0000000 23.2302157 0.0000000 0.0000000 0.0000000 84.7590444 -------------------------- Born effective charges -------------------------- 1 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 2 Bi 6.4707910 -0.0000000 0.0000000 0.0000000 6.4707910 0.0000000 0.0000000 0.0000000 0.3996907 3 Se -4.9397490 0.0000000 0.0000000 -0.0000000 -4.9397490 0.0000000 0.0000000 0.0000000 -2.7164185 4 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 5 Se -4.0009165 0.0000000 0.0000000 -0.0000000 -4.0009165 0.0000000 0.0000000 0.0000000 0.9585185 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzz) 0.00000000 (yzz) 0.00000000 (yzz) 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 ... [ 14 14 14 ] 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: 0.80, Number of G-points: 315, Lambda: 0.55 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/288) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/288) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 11.107 6.412 10.051) 16.294 0.292 ( 12.749 7.360 6.647) 16.152 0.525 ( 22.707 13.110 -3.323) 26.430 1.313 ( 3.400 1.963 -1.454) 4.187 1.367 ( 7.561 4.365 0.473) 8.744 2.090 ( -1.371 -0.791 -0.709) 1.734 2.700 ( 5.823 3.362 4.253) 7.956 3.817 ( -6.491 -3.747 -2.455) 7.886 3.943 ( -4.368 -2.522 -2.999) 5.868 3.998 ( -6.988 -4.034 -0.593) 8.090 4.153 ( -0.512 -0.296 1.364) 1.487 4.401 ( 6.758 3.902 -5.553) 9.578 4.713 ( 7.252 4.187 -54.476) 55.115 4.784 ( -0.974 -0.563 3.614) 3.785 5.292 ( -5.516 -3.185 -0.115) 6.370 ======================= Grid point 2 (3/288) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 12.885 7.439 5.934) 16.019 0.622 ( 14.254 8.230 5.663) 17.406 1.016 ( 19.510 11.264 1.899) 22.608 1.397 ( 3.739 2.159 -1.576) 4.597 1.579 ( 10.052 5.804 -1.959) 11.771 2.051 ( -1.425 -0.823 -1.191) 2.031 2.885 ( 8.107 4.681 6.559) 11.430 3.601 ( -10.911 -6.299 4.135) 13.260 3.811 ( -5.651 -3.263 -4.339) 7.836 3.863 ( -5.310 -3.066 -2.679) 6.691 4.127 ( -2.022 -1.167 1.149) 2.602 4.500 ( 2.790 1.611 -5.262) 6.170 4.700 ( -1.677 -0.968 -10.129) 10.313 4.814 ( 4.044 2.335 -8.163) 9.404 5.116 ( -9.205 -5.315 -0.403) 10.637 ======================= Grid point 3 (4/288) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 12.798 7.389 2.878) 15.056 0.959 ( 13.359 7.713 4.194) 15.986 1.392 ( 11.029 6.368 5.087) 13.714 1.463 ( 2.120 1.224 -0.961) 2.630 1.777 ( 6.964 4.020 -4.189) 9.066 2.066 ( 4.631 2.674 -1.300) 5.503 3.052 ( 3.834 2.214 4.167) 6.080 3.384 ( -8.127 -4.692 4.658) 10.476 3.699 ( -2.181 -1.259 -2.530) 3.570 3.716 ( -6.973 -4.026 -3.224) 8.673 4.070 ( -2.940 -1.697 0.236) 3.403 4.491 ( -2.921 -1.687 -4.254) 5.429 4.614 ( -3.931 -2.270 -0.887) 4.625 4.884 ( -1.678 -0.969 -5.404) 5.740 4.905 ( -3.431 -1.981 -1.061) 4.101 ======================= Grid point 4 (5/288) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 9.334 5.389 0.669) 10.799 1.218 ( 7.083 4.090 1.894) 8.396 1.499 ( 1.669 0.963 0.008) 1.927 1.514 ( 0.348 0.201 1.033) 1.108 1.905 ( 5.720 3.302 -1.172) 6.708 2.263 ( 10.918 6.304 -0.822) 12.634 3.047 ( -3.699 -2.136 -3.144) 5.304 3.265 ( -3.190 -1.842 3.429) 5.033 3.532 ( -7.809 -4.509 -3.373) 9.628 3.722 ( 3.091 1.785 3.767) 5.190 4.004 ( -2.272 -1.312 -1.299) 2.927 4.356 ( -6.968 -4.023 -1.091) 8.120 4.519 ( -4.522 -2.611 -0.835) 5.287 4.727 ( -5.333 -3.079 -0.558) 6.184 4.949 ( 1.611 0.930 -2.661) 3.247 ======================= Grid point 5 (6/288) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -4.930 -2.847 -2.904) 6.391 1.272 ( 1.705 0.984 -0.986) 2.201 1.534 ( 1.934 1.116 0.941) 2.423 1.575 ( 4.920 2.841 0.984) 5.766 2.035 ( 5.525 3.190 -1.833) 6.638 2.490 ( 7.734 4.465 0.804) 8.966 2.923 ( -5.027 -2.902 -6.200) 8.493 3.204 ( -4.731 -2.731 0.974) 5.549 3.403 ( -0.299 -0.173 -1.472) 1.512 3.788 ( 0.443 0.256 5.824) 5.847 3.984 ( 1.346 0.777 -2.043) 2.566 4.204 ( -6.312 -3.644 0.362) 7.298 4.409 ( -4.046 -2.336 -1.718) 4.978 4.641 ( -2.068 -1.194 0.272) 2.404 4.949 ( -1.274 -0.736 -0.702) 1.630 ======================= Grid point 6 (7/288) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -6.473 -3.737 -3.959) 8.458 1.266 ( -0.957 -0.552 -0.885) 1.415 1.578 ( 1.390 0.803 0.899) 1.840 1.689 ( 3.873 2.236 0.668) 4.522 2.131 ( 2.979 1.720 -2.249) 4.110 2.610 ( 2.771 1.600 1.534) 3.548 2.813 ( -3.021 -1.744 -4.475) 5.674 3.068 ( -5.329 -3.076 -0.953) 6.226 3.512 ( 7.996 4.616 0.515) 9.247 3.780 ( -1.196 -0.691 2.767) 3.093 4.032 ( 2.104 1.215 -0.385) 2.460 4.036 ( -8.387 -4.842 -0.109) 9.685 4.346 ( -1.436 -0.829 -0.381) 1.701 4.642 ( 2.265 1.308 -0.814) 2.739 4.889 ( -3.693 -2.132 0.768) 4.332 ======================= Grid point 7 (8/288) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.001 0.001 0.001) 0.002 1.251 ( 0.000 0.000 -0.000) 0.000 1.597 ( 0.001 0.000 -0.001) 0.001 1.736 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.003 0.002 -0.000) 0.003 2.642 ( 0.002 0.001 -0.001) 0.003 2.772 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.001 0.001 0.001) 0.002 3.664 ( -0.000 -0.000 -0.000) 0.000 3.768 ( 0.000 0.000 -0.001) 0.001 3.884 ( 0.001 0.001 -0.001) 0.001 4.057 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.001 0.001 -0.000) 0.001 4.696 ( 0.003 0.002 -0.000) 0.003 4.823 ( -0.002 -0.001 0.001) 0.002 ======================= Grid point 16 (9/288) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( -0.000 13.351 -4.686) 14.149 0.239 ( -0.000 14.969 -6.307) 16.243 0.564 ( 0.000 23.253 6.251) 24.079 1.322 ( -0.000 4.199 0.786) 4.272 1.364 ( -0.000 9.445 -0.294) 9.450 2.090 ( -0.000 -1.305 -0.772) 1.516 2.687 ( -0.000 5.731 0.851) 5.794 3.781 ( -0.000 -5.174 -13.510) 14.466 3.967 ( 0.000 -4.132 3.403) 5.353 4.000 ( 0.000 -6.437 -1.594) 6.631 4.140 ( -0.000 -0.866 -2.012) 2.190 4.376 ( -0.000 12.245 -25.985) 28.726 4.554 ( -0.000 15.191 -48.797) 51.107 4.806 ( 0.000 0.816 0.409) 0.913 5.292 ( 0.000 -6.303 -0.044) 6.303 ======================= Grid point 17 (10/288) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 10.192 3.598 6.858) 12.801 0.610 ( 11.954 14.768 -1.308) 19.044 0.879 ( 11.035 17.445 -1.735) 20.715 1.417 ( 3.837 7.593 -0.384) 8.516 1.503 ( 3.708 9.630 1.776) 10.471 2.065 ( -1.164 -0.939 -0.488) 1.573 2.822 ( 6.665 6.235 3.901) 9.925 3.695 ( 1.405 -11.568 -5.022) 12.689 3.753 ( -11.523 -4.967 3.664) 13.072 4.000 ( -3.752 -0.947 0.402) 3.891 4.102 ( 0.204 -3.902 -0.644) 3.960 4.460 ( 3.222 6.969 -16.906) 18.568 4.639 ( 5.162 5.594 -23.042) 24.267 4.796 ( -1.744 0.097 2.569) 3.106 5.172 ( -5.057 -8.419 -0.008) 9.821 ======================= Grid point 18 (11/288) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 18.616 0.106 6.931) 19.865 0.933 ( 8.992 13.992 0.437) 16.638 1.200 ( 11.497 4.760 -1.721) 12.562 1.582 ( 0.959 15.008 0.529) 15.048 1.674 ( 7.490 4.322 -0.034) 8.647 2.053 ( 0.510 2.434 -0.383) 2.516 3.017 ( 6.400 5.294 5.043) 9.717 3.516 ( -9.980 -5.348 5.574) 12.621 3.590 ( 0.263 -10.013 -3.862) 10.736 3.880 ( -8.626 0.841 -2.480) 9.014 4.061 ( 0.022 -5.370 0.846) 5.436 4.511 ( -0.011 2.585 -6.779) 7.255 4.663 ( -2.583 1.447 -10.262) 10.680 4.804 ( 3.980 -1.306 -0.784) 4.261 4.970 ( -7.511 -8.598 -0.280) 11.420 ======================= Grid point 19 (12/288) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 17.789 1.195 4.724) 18.445 1.170 ( 4.917 6.265 -1.421) 8.090 1.365 ( 7.174 0.040 1.636) 7.358 1.688 ( -4.624 10.422 1.540) 11.505 1.828 ( 6.412 2.555 -0.969) 6.970 2.186 ( 7.477 9.995 -1.247) 12.545 3.113 ( -2.048 3.451 -0.099) 4.014 3.338 ( -7.002 -2.550 3.896) 8.409 3.518 ( 1.591 -8.372 -1.018) 8.582 3.751 ( -4.772 1.463 -1.182) 5.130 4.001 ( -0.953 -4.727 -0.388) 4.838 4.454 ( -6.664 -0.745 -1.843) 6.954 4.570 ( -4.754 -1.759 -2.106) 5.490 4.775 ( -5.647 -5.856 -0.868) 8.182 4.867 ( 5.326 -2.818 -3.247) 6.845 ======================= Grid point 20 (13/288) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 4.124 -3.436 0.458) 5.387 1.207 ( 6.170 1.360 0.176) 6.321 1.500 ( 4.530 4.060 1.554) 6.278 1.672 ( -6.121 7.762 -0.482) 9.897 1.962 ( 6.281 2.798 -0.135) 6.878 2.421 ( 7.315 8.525 -0.833) 11.264 3.041 ( -8.161 4.027 -4.598) 10.196 3.253 ( -2.571 -1.088 2.210) 3.561 3.405 ( -3.970 -5.737 -2.324) 7.354 3.781 ( 3.262 1.584 4.001) 5.400 3.945 ( 0.350 -3.597 -2.276) 4.271 4.297 ( -7.925 -2.224 0.438) 8.243 4.463 ( -4.881 -1.897 -1.779) 5.531 4.655 ( -2.683 -4.150 0.276) 4.949 4.901 ( 3.264 -4.547 -1.570) 5.814 ======================= Grid point 21 (14/288) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -3.397 -3.687 -1.844) 5.342 1.316 ( -0.961 3.368 -0.252) 3.511 1.586 ( 0.779 3.272 0.261) 3.374 1.685 ( 0.365 6.023 0.244) 6.039 2.088 ( 4.561 3.078 -1.420) 5.682 2.573 ( 3.681 2.903 0.584) 4.724 2.940 ( -7.894 7.049 -3.993) 11.311 3.147 ( -7.309 -2.314 -0.651) 7.694 3.384 ( 6.436 -2.121 -0.436) 6.790 3.817 ( -1.264 0.441 1.404) 1.940 3.956 ( 3.835 -2.657 -0.118) 4.667 4.155 ( -6.802 -1.118 0.229) 6.897 4.374 ( -3.163 -0.689 -0.923) 3.366 4.603 ( 1.107 -2.597 -0.187) 2.829 4.877 ( 0.425 -6.209 0.455) 6.240 ======================= Grid point 22 (15/288) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -3.585 2.318 -0.936) 4.371 1.298 ( -3.421 3.753 -0.219) 5.083 1.613 ( -0.549 2.292 -0.495) 2.409 1.753 ( 0.364 3.471 0.446) 3.519 2.162 ( 1.297 2.280 -1.061) 2.829 2.623 ( 1.030 -0.386 1.086) 1.545 2.897 ( -6.506 10.418 -1.001) 12.324 3.026 ( -3.606 -0.607 -0.695) 3.722 3.500 ( 8.799 -5.714 -0.135) 10.492 3.809 ( 1.736 -0.225 -1.537) 2.330 3.926 ( -5.609 -1.187 1.146) 5.846 4.083 ( -1.653 2.251 -0.131) 2.796 4.331 ( -0.917 -0.796 -0.090) 1.217 4.644 ( 4.693 -0.813 -0.678) 4.811 4.803 ( -0.995 -6.771 1.094) 6.930 ======================= Grid point 23 (16/288) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.780 4.068 1.778) 4.507 1.301 ( -1.284 4.780 0.585) 4.983 1.611 ( -1.789 1.841 -0.848) 2.703 1.751 ( -3.407 1.454 0.090) 3.706 2.172 ( -1.916 0.352 1.437) 2.421 2.619 ( -0.664 -1.251 -0.198) 1.431 2.909 ( -4.541 10.874 2.063) 11.963 3.032 ( 2.594 3.202 0.942) 4.227 3.494 ( 0.493 -10.526 -1.701) 10.674 3.817 ( -1.795 -0.747 0.387) 1.982 3.915 ( 4.440 3.506 -1.729) 5.916 4.084 ( -1.011 2.620 0.256) 2.820 4.331 ( 1.235 0.425 -0.118) 1.312 4.651 ( -1.565 -4.452 1.261) 4.885 4.796 ( 6.204 -2.632 -0.817) 6.789 ======================= Grid point 24 (17/288) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 5.217 0.099 2.670) 5.862 1.316 ( -2.491 1.325 -0.420) 2.853 1.582 ( -3.529 1.085 -0.775) 3.772 1.686 ( -5.446 3.441 0.403) 6.454 2.104 ( -5.168 -2.755 2.788) 6.486 2.568 ( -4.238 -1.175 -0.860) 4.481 2.973 ( -1.084 9.736 4.700) 10.866 3.152 ( 4.971 4.932 0.708) 7.038 3.383 ( -0.581 -6.254 -0.967) 6.355 3.797 ( -1.645 1.883 -3.733) 4.493 3.962 ( 1.548 -4.322 1.356) 4.787 4.153 ( 4.184 5.143 -0.257) 6.634 4.380 ( 2.729 2.447 0.653) 3.723 4.605 ( 1.311 -2.497 0.148) 2.824 4.876 ( 5.601 -3.290 -0.009) 6.495 ======================= Grid point 25 (18/288) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -5.454 -9.206 -2.980) 11.108 1.217 ( 1.889 -2.288 2.185) 3.685 1.488 ( -6.193 -1.994 -1.374) 6.649 1.674 ( -4.081 8.674 0.105) 9.587 1.972 ( -5.965 -4.089 2.378) 7.613 2.425 ( -10.789 -1.423 0.167) 10.883 3.074 ( 0.314 8.107 4.099) 9.090 3.235 ( 1.531 1.461 -2.602) 3.354 3.421 ( 7.369 -0.004 1.635) 7.548 3.753 ( -2.658 -0.077 -3.254) 4.202 3.961 ( 2.484 -2.403 1.802) 3.898 4.296 ( 6.206 5.773 0.081) 8.476 4.473 ( 4.133 3.053 0.711) 5.188 4.654 ( 5.179 0.380 -0.036) 5.193 4.912 ( 3.020 -4.833 1.231) 5.830 ======================= Grid point 26 (19/288) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -10.247 -15.589 -4.659) 19.229 1.180 ( -9.443 -0.092 1.013) 9.497 1.351 ( -2.754 -6.608 -2.126) 7.468 1.665 ( -7.065 7.826 -3.934) 11.253 1.852 ( -5.035 -3.328 4.833) 7.732 2.195 ( -12.403 -1.546 1.143) 12.551 3.110 ( -4.048 2.343 -1.094) 4.804 3.307 ( 5.188 4.542 -3.960) 7.952 3.531 ( 7.117 -5.389 2.354) 9.232 3.765 ( 1.919 6.210 2.476) 6.956 4.002 ( 4.205 -2.114 -0.295) 4.716 4.465 ( 5.120 4.822 1.073) 7.114 4.578 ( 4.303 4.356 -0.181) 6.126 4.782 ( 8.181 1.664 0.868) 8.394 4.893 ( 0.490 -5.650 2.775) 6.314 ======================= Grid point 27 (20/288) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -10.264 -15.588 -5.262) 19.391 0.927 ( -17.448 0.195 -0.954) 17.475 1.199 ( -9.619 -5.423 -1.931) 11.210 1.566 ( -11.372 7.191 -3.005) 13.786 1.694 ( -9.122 -6.570 4.785) 12.218 2.058 ( -2.331 0.248 0.824) 2.485 2.984 ( -8.737 -1.764 -3.443) 9.555 3.479 ( 9.367 6.239 -4.177) 12.005 3.620 ( 8.995 -5.704 4.242) 11.465 3.900 ( 3.290 7.341 2.875) 8.543 4.052 ( 4.717 -2.944 -1.500) 5.759 4.532 ( -0.080 0.499 0.841) 0.982 4.707 ( 2.781 6.694 0.254) 7.253 4.836 ( -0.508 -6.116 4.756) 7.764 4.974 ( 10.817 2.029 0.710) 11.029 ======================= Grid point 28 (21/288) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( -9.206 0.000 0.000) 9.206 0.615 ( -18.300 0.000 0.000) 18.300 0.886 ( -21.966 0.000 0.000) 21.966 1.418 ( -8.596 0.000 0.000) 8.596 1.496 ( -9.617 0.000 0.000) 9.617 2.067 ( 1.649 -0.000 -0.000) 1.649 2.807 ( -9.023 0.000 0.000) 9.023 3.718 ( 13.008 -0.000 -0.000) 13.008 3.733 ( 7.880 -0.000 -0.000) 7.880 3.999 ( 2.449 -0.000 -0.000) 2.449 4.104 ( 3.522 -0.000 -0.000) 3.522 4.494 ( -4.358 0.000 0.000) 4.358 4.778 ( 0.308 -0.000 -0.000) 0.308 4.795 ( -0.263 0.000 0.000) 0.263 5.172 ( 9.820 -0.000 -0.000) 9.820 ======================= Grid point 31 (22/288) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 16.186 -3.841) 16.635 0.539 ( -0.000 17.532 -4.628) 18.132 0.955 ( -0.000 16.276 -5.410) 17.152 1.416 ( -0.000 4.217 0.787) 4.290 1.633 ( 0.000 15.041 4.493) 15.697 2.067 ( 0.000 -0.452 0.975) 1.075 2.833 ( -0.000 7.763 0.116) 7.764 3.558 ( 0.000 -11.480 -1.676) 11.602 3.888 ( 0.000 -5.564 5.584) 7.883 3.897 ( 0.000 -5.304 1.023) 5.401 4.098 ( -0.000 -2.049 -2.715) 3.401 4.456 ( -0.000 8.239 -21.756) 23.264 4.595 ( -0.000 1.741 -6.493) 6.722 4.829 ( -0.000 1.706 -1.470) 2.252 5.122 ( 0.000 -10.203 0.421) 10.212 ======================= Grid point 32 (23/288) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -2.989 14.650 1.312) 15.009 0.906 ( 11.477 15.627 -1.976) 19.489 1.126 ( 4.049 10.684 -6.599) 13.194 1.533 ( 8.212 4.527 -1.064) 9.437 1.779 ( -1.325 13.086 5.327) 14.190 2.075 ( 0.188 2.607 1.495) 3.011 2.967 ( 6.269 6.409 1.242) 9.051 3.447 ( 0.323 -10.997 -0.030) 11.002 3.683 ( -10.251 -4.560 3.621) 11.789 3.945 ( 3.086 -5.516 2.793) 6.910 4.021 ( -4.716 -2.780 -2.712) 6.110 4.504 ( 2.017 4.121 -10.956) 11.878 4.611 ( 3.311 -1.972 -6.704) 7.732 4.814 ( -3.106 1.402 -0.643) 3.468 4.980 ( -4.353 -10.173 0.464) 11.075 ======================= Grid point 33 (24/288) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 10.852 9.981 4.820) 15.512 1.182 ( 2.126 10.137 -2.369) 10.625 1.261 ( 7.725 4.462 0.834) 8.960 1.726 ( 8.236 2.998 -1.550) 8.900 1.858 ( -3.384 7.948 3.323) 9.256 2.181 ( 5.013 10.461 -0.475) 11.610 3.141 ( 4.744 5.207 2.140) 7.362 3.366 ( 2.870 -8.601 -0.222) 9.070 3.477 ( -9.557 -3.509 2.505) 10.484 3.866 ( -7.568 -0.387 -2.902) 8.115 3.940 ( 1.262 -6.880 0.882) 7.050 4.510 ( -1.492 -1.791 -0.142) 2.336 4.623 ( 0.575 -1.618 -9.020) 9.182 4.757 ( -1.861 -2.563 1.549) 3.525 4.801 ( -4.802 -7.033 -1.358) 8.623 ======================= Grid point 34 (25/288) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 13.463 7.984 4.365) 16.249 1.200 ( -2.181 0.272 0.372) 2.229 1.464 ( 6.017 6.442 1.376) 8.922 1.846 ( -4.054 4.604 3.005) 6.831 1.877 ( 5.314 3.799 -1.936) 6.813 2.398 ( 6.219 10.380 -2.429) 12.341 3.192 ( -3.015 3.557 -1.557) 4.916 3.305 ( -6.458 -2.546 1.473) 7.096 3.381 ( 2.251 -4.019 0.512) 4.635 3.768 ( -1.534 1.470 -1.509) 2.606 3.889 ( 0.425 -5.847 -1.430) 6.035 4.415 ( -6.693 -3.221 0.813) 7.472 4.523 ( -4.960 -2.391 -1.410) 5.684 4.667 ( -4.366 -4.214 -0.332) 6.077 4.758 ( 5.187 -6.488 -2.037) 8.552 ======================= Grid point 35 (26/288) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -3.339 1.556 0.747) 3.759 1.308 ( 7.459 6.288 2.384) 10.043 1.594 ( 2.914 4.699 0.372) 5.541 1.806 ( -5.888 6.258 -0.636) 8.617 2.020 ( 6.581 2.873 -0.005) 7.181 2.552 ( 3.269 4.854 -1.498) 6.041 3.124 ( -6.501 2.534 -1.548) 7.147 3.250 ( 0.832 -0.539 0.327) 1.044 3.306 ( -6.388 -0.259 -1.844) 6.654 3.823 ( 0.339 -1.127 -1.371) 1.807 3.853 ( 5.101 -1.054 -0.673) 5.252 4.261 ( -7.135 -1.687 0.763) 7.372 4.433 ( -4.014 -0.764 -0.606) 4.130 4.561 ( -1.484 -5.212 0.085) 5.420 4.761 ( 3.906 -8.693 0.005) 9.531 ======================= Grid point 36 (27/288) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -3.303 6.072 -0.444) 6.927 1.412 ( -1.996 5.865 0.183) 6.198 1.661 ( -1.093 4.845 -0.506) 4.992 1.796 ( -1.250 4.808 -0.059) 4.968 2.142 ( 4.078 2.668 -0.728) 4.927 2.611 ( 0.959 0.642 0.835) 1.424 3.053 ( -3.276 1.231 -0.822) 3.594 3.186 ( -9.824 8.832 -1.508) 13.296 3.303 ( 6.732 -5.104 -0.200) 8.451 3.761 ( -0.978 -4.615 -2.524) 5.351 3.965 ( 3.088 3.493 1.095) 4.789 4.156 ( -4.525 0.621 0.035) 4.567 4.354 ( -3.347 -1.390 -0.279) 3.634 4.540 ( 4.074 -3.416 -0.406) 5.332 4.717 ( 1.620 -9.853 1.121) 10.048 ======================= Grid point 37 (28/288) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -4.193 7.955 -0.608) 9.013 1.410 ( -4.077 6.668 -0.568) 7.836 1.672 ( -2.345 4.559 -0.484) 5.150 1.819 ( -1.556 2.858 0.658) 3.320 2.201 ( 0.235 1.325 0.252) 1.369 2.616 ( -0.126 -1.053 1.182) 1.588 3.032 ( -0.488 1.484 -0.346) 1.600 3.150 ( -6.312 12.494 0.250) 14.000 3.341 ( 4.402 -8.514 -1.399) 9.686 3.732 ( 3.316 -3.023 1.149) 4.632 4.001 ( -3.802 4.859 -1.317) 6.308 4.122 ( -0.874 1.697 0.019) 1.909 4.312 ( 0.424 -0.715 -0.423) 0.932 4.599 ( 4.046 -3.819 0.430) 5.580 4.644 ( 3.049 -8.790 0.134) 9.305 ======================= Grid point 38 (29/288) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -3.251 5.292 0.461) 6.228 1.396 ( -4.403 3.337 -1.638) 5.763 1.662 ( -3.768 2.796 -0.249) 4.699 1.806 ( -3.403 4.495 1.095) 5.743 2.167 ( -4.060 -2.422 2.355) 5.281 2.604 ( -0.766 0.017 -0.228) 0.799 3.067 ( 1.437 3.544 1.091) 3.977 3.208 ( -1.998 11.931 1.381) 12.176 3.292 ( 1.627 -8.117 -1.785) 8.469 3.800 ( 4.175 -0.212 2.306) 4.774 3.941 ( -4.855 0.097 -1.899) 5.214 4.152 ( 1.531 3.708 -0.459) 4.038 4.354 ( 3.204 2.189 -0.295) 3.891 4.549 ( 0.464 -5.747 0.623) 5.799 4.705 ( 8.042 -6.144 -0.412) 10.129 ======================= Grid point 39 (30/288) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.045 1.993 0.516) 2.059 1.271 ( -9.463 -3.778 -1.893) 10.363 1.585 ( -5.979 -0.176 -0.590) 6.011 1.813 ( -3.322 6.684 0.232) 7.468 2.042 ( -6.054 -4.444 2.704) 7.983 2.566 ( -5.115 0.911 0.048) 5.195 3.150 ( 2.656 5.018 1.267) 5.817 3.245 ( -0.729 -0.158 0.235) 0.782 3.319 ( 3.304 4.007 -0.144) 5.195 3.809 ( -3.950 0.968 -2.283) 4.664 3.888 ( 2.066 -3.796 2.591) 5.039 4.253 ( 5.096 5.222 -0.357) 7.305 4.441 ( 3.216 2.724 0.255) 4.222 4.558 ( 5.127 -1.331 -0.333) 5.308 4.765 ( 6.615 -7.466 0.289) 9.979 ======================= Grid point 40 (31/288) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -14.529 -6.420 -2.692) 16.111 1.209 ( 2.432 0.048 1.538) 2.878 1.443 ( -9.780 -1.571 -0.949) 9.951 1.798 ( -3.958 3.343 -2.420) 5.718 1.922 ( -4.733 -1.643 3.200) 5.945 2.422 ( -12.315 0.312 0.379) 12.325 3.223 ( -4.081 2.389 1.678) 5.018 3.266 ( 4.296 5.508 -2.928) 7.575 3.378 ( 3.965 -4.710 0.534) 6.179 3.794 ( 0.962 4.395 1.633) 4.787 3.898 ( 3.306 -4.439 -0.320) 5.544 4.409 ( 6.259 3.856 -0.030) 7.352 4.535 ( 5.728 2.970 0.001) 6.452 4.670 ( 6.088 1.844 -0.033) 6.361 4.787 ( 4.508 -7.174 0.869) 8.517 ======================= Grid point 41 (32/288) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -14.909 0.000 0.000) 14.909 1.211 ( -14.960 0.000 0.000) 14.960 1.243 ( -0.023 0.000 0.000) 0.023 1.744 ( -4.214 0.000 0.000) 4.214 1.824 ( -7.889 0.000 0.000) 7.889 2.187 ( -12.688 0.000 0.000) 12.688 3.124 ( -8.117 0.000 0.000) 8.117 3.379 ( 5.396 -0.000 -0.000) 5.396 3.445 ( 7.886 -0.000 -0.000) 7.886 3.900 ( 3.111 -0.000 -0.000) 3.111 3.923 ( 5.730 -0.000 -0.000) 5.730 4.508 ( 3.287 -0.000 -0.000) 3.287 4.701 ( 8.152 -0.000 -0.000) 8.152 4.744 ( 2.165 -0.000 -0.000) 2.165 4.832 ( 6.090 -0.000 -0.000) 6.090 ======================= Grid point 46 (33/288) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 16.318 -3.248) 16.638 0.871 ( -0.000 16.945 -3.298) 17.263 1.218 ( -0.000 14.273 -6.649) 15.745 1.485 ( 0.000 2.228 0.753) 2.352 1.917 ( 0.000 8.564 5.156) 9.996 2.114 ( 0.000 5.300 2.871) 6.028 2.964 ( -0.000 5.196 -2.225) 5.652 3.348 ( 0.000 -9.137 2.316) 9.426 3.766 ( 0.000 -8.424 -0.151) 8.426 3.814 ( 0.000 -4.743 6.290) 7.878 4.041 ( -0.000 -2.011 -2.315) 3.067 4.484 ( -0.000 2.176 -11.267) 11.475 4.540 ( 0.000 -5.542 1.502) 5.741 4.859 ( -0.000 1.820 -4.075) 4.463 4.923 ( 0.000 -8.393 1.148) 8.471 ======================= Grid point 47 (34/288) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -5.540 16.245 -0.339) 17.167 1.179 ( 9.659 10.355 -1.485) 14.238 1.297 ( -3.193 10.045 -1.786) 10.690 1.604 ( 8.683 3.396 -0.802) 9.357 1.974 ( -1.793 4.617 4.239) 6.519 2.214 ( 2.758 9.545 0.909) 9.977 3.067 ( 7.310 3.343 -1.837) 8.246 3.271 ( -0.402 -6.747 1.860) 7.010 3.587 ( -7.386 -6.986 0.822) 10.199 3.830 ( 3.255 -6.524 2.924) 7.855 3.973 ( -5.218 -0.634 -2.227) 5.709 4.484 ( 1.883 -8.433 0.083) 8.641 4.501 ( 2.113 -0.719 -4.608) 5.120 4.792 ( -2.842 -7.698 -0.354) 8.214 4.855 ( -5.000 2.769 -2.305) 6.163 ======================= Grid point 48 (35/288) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 5.659 13.180 2.542) 14.567 1.259 ( -2.288 0.767 2.285) 3.324 1.442 ( 5.131 9.277 0.143) 10.602 1.773 ( 7.287 2.332 -0.024) 7.651 1.986 ( -3.264 5.325 2.115) 6.594 2.389 ( 5.532 9.460 -2.385) 11.215 3.212 ( -0.596 -3.451 0.451) 3.531 3.249 ( 9.742 1.719 -0.275) 9.896 3.399 ( -6.744 -5.590 -0.085) 8.760 3.809 ( 1.479 -6.068 -0.051) 6.246 3.863 ( -6.666 2.011 -2.518) 7.404 4.416 ( 0.107 -7.731 0.598) 7.755 4.516 ( 2.128 -4.629 -1.039) 5.200 4.661 ( -2.890 -6.321 -0.389) 6.961 4.760 ( -7.857 1.429 -1.703) 8.165 ======================= Grid point 49 (36/288) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 3.810 2.132 2.493) 5.028 1.255 ( 3.276 8.783 2.384) 9.673 1.588 ( 3.697 5.491 0.319) 6.628 1.915 ( 6.746 1.728 1.263) 7.077 1.978 ( -4.853 6.755 -0.547) 8.335 2.539 ( 3.552 5.084 -2.680) 6.756 3.172 ( -0.594 -3.385 -0.633) 3.495 3.235 ( -4.564 -4.573 -0.832) 6.515 3.405 ( 2.346 2.941 0.926) 3.874 3.778 ( 1.237 -2.690 -2.942) 4.174 3.814 ( -0.682 4.176 -2.073) 4.712 4.334 ( -2.562 -5.440 0.797) 6.066 4.463 ( -2.371 -2.463 0.650) 3.480 4.589 ( -0.699 -6.486 -0.811) 6.573 4.620 ( -4.474 -3.973 0.002) 5.984 ======================= Grid point 50 (37/288) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.879 5.685 -0.514) 5.776 1.439 ( 4.295 4.781 0.621) 6.457 1.709 ( 3.140 6.954 1.163) 7.718 1.931 ( -7.156 6.849 -0.738) 9.933 2.062 ( 7.144 1.100 -0.119) 7.230 2.603 ( 1.066 1.057 -0.496) 1.581 3.101 ( -2.998 -1.957 -1.313) 3.814 3.167 ( 1.826 -4.743 -1.250) 5.234 3.392 ( -5.028 1.144 0.951) 5.244 3.773 ( -2.184 3.570 -2.910) 5.097 3.916 ( 6.301 4.344 -0.941) 7.711 4.234 ( -4.271 -1.670 0.814) 4.658 4.415 ( -4.080 -1.204 0.046) 4.254 4.458 ( -1.416 -4.757 -0.033) 4.964 4.569 ( 3.423 -10.210 0.628) 10.787 ======================= Grid point 51 (38/288) ======================= q-point: ( 0.57 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -2.114 8.994 -2.079) 9.470 1.502 ( -0.254 2.394 -0.941) 2.585 1.813 ( -2.849 10.286 0.988) 10.719 1.874 ( -3.789 3.226 -0.382) 4.991 2.175 ( 4.322 0.560 -0.110) 4.359 2.606 ( -0.107 -1.679 1.718) 2.404 3.056 ( -1.113 0.841 -1.647) 2.159 3.178 ( 4.932 -4.513 -1.636) 6.883 3.306 ( -3.537 -2.195 0.714) 4.224 3.764 ( -4.328 8.039 0.501) 9.144 4.055 ( 3.380 4.764 -0.644) 5.876 4.164 ( -3.245 -0.105 0.181) 3.252 4.311 ( -2.494 -2.539 -0.578) 3.605 4.458 ( 4.559 -5.199 -0.338) 6.923 4.523 ( 2.269 -8.787 0.755) 9.106 ======================= Grid point 52 (39/288) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -6.156 7.653 -1.365) 9.916 1.492 ( -2.795 1.495 -1.450) 3.486 1.786 ( -6.677 4.518 -0.562) 8.081 1.901 ( -1.289 6.762 1.117) 6.973 2.195 ( -1.406 -2.874 1.417) 3.499 2.596 ( 0.898 -1.190 0.854) 1.718 3.068 ( 0.982 2.094 -0.596) 2.389 3.184 ( 1.416 -5.887 -0.978) 6.134 3.291 ( 3.254 1.260 -0.457) 3.519 3.803 ( -1.760 8.529 3.410) 9.352 4.048 ( -6.236 0.105 -1.334) 6.378 4.158 ( 1.266 2.149 -0.487) 2.542 4.311 ( 3.394 1.093 -0.428) 3.592 4.469 ( 2.452 -7.132 0.196) 7.544 4.507 ( 5.799 -6.121 -0.251) 8.435 ======================= Grid point 53 (40/288) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -6.119 3.930 -0.294) 7.278 1.408 ( -7.852 -0.558 -1.042) 7.941 1.692 ( -6.584 0.555 -0.210) 6.610 1.936 ( -3.354 6.883 -0.194) 7.659 2.092 ( -4.632 -5.620 2.032) 7.561 2.613 ( 0.316 0.587 -0.000) 0.667 3.121 ( 3.063 1.331 0.480) 3.374 3.172 ( 3.157 -2.961 -0.687) 4.383 3.375 ( 2.176 3.833 -0.245) 4.415 3.851 ( -1.643 3.234 2.618) 4.474 3.916 ( -6.329 -1.706 -1.178) 6.660 4.219 ( 3.549 2.877 -0.561) 4.603 4.415 ( 3.189 2.927 0.164) 4.332 4.457 ( 4.410 -1.663 -0.178) 4.716 4.559 ( 7.670 -7.619 -0.192) 10.813 ======================= Grid point 54 (41/288) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -1.127 0.000 0.000) 1.127 1.203 ( -14.163 0.000 0.000) 14.163 1.580 ( -6.904 0.000 0.000) 6.904 1.893 ( -5.343 0.000 0.000) 5.343 1.989 ( -3.873 0.000 0.000) 3.873 2.581 ( -5.273 0.000 0.000) 5.273 3.207 ( 5.712 -0.000 -0.000) 5.712 3.214 ( 3.020 -0.000 -0.000) 3.020 3.392 ( -3.269 0.000 0.000) 3.269 3.828 ( -0.499 0.000 0.000) 0.499 3.839 ( -1.923 0.000 0.000) 1.923 4.325 ( 6.011 -0.000 -0.000) 6.011 4.455 ( 3.574 -0.000 -0.000) 3.574 4.601 ( 5.897 -0.000 -0.000) 5.897 4.623 ( 7.576 -0.000 -0.000) 7.576 ======================= Grid point 61 (42/288) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.000 13.254 -2.305) 13.453 1.136 ( -0.000 10.022 -3.032) 10.471 1.454 ( -0.000 9.843 -1.053) 9.899 1.522 ( 0.000 1.584 1.145) 1.954 2.042 ( 0.000 4.314 4.240) 6.048 2.282 ( -0.000 8.534 0.935) 8.585 3.010 ( -0.000 1.320 -4.463) 4.654 3.230 ( 0.000 -3.709 2.797) 4.645 3.557 ( 0.000 -11.337 -2.934) 11.711 3.750 ( 0.000 -4.905 4.558) 6.696 4.013 ( -0.000 0.301 -0.774) 0.831 4.373 ( 0.000 -8.648 0.413) 8.658 4.467 ( -0.000 -2.298 -2.772) 3.600 4.743 ( 0.000 -6.917 0.235) 6.921 4.926 ( -0.000 3.134 -2.254) 3.860 ======================= Grid point 62 (43/288) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -4.061 10.855 -1.075) 11.640 1.277 ( 1.615 1.439 0.187) 2.171 1.479 ( 0.203 6.220 0.605) 6.253 1.665 ( 7.877 2.589 -0.278) 8.296 2.090 ( -1.416 6.013 2.712) 6.747 2.393 ( 3.134 8.003 -0.806) 8.632 3.077 ( 7.450 -0.448 -3.691) 8.326 3.215 ( 0.189 0.007 2.001) 2.010 3.403 ( -3.323 -10.067 -3.027) 11.025 3.725 ( 1.647 -5.448 1.801) 5.970 3.982 ( -4.375 2.102 -0.500) 4.880 4.303 ( 1.700 -9.048 0.543) 9.222 4.444 ( 1.113 -3.092 -1.462) 3.597 4.659 ( -2.648 -5.323 0.365) 5.956 4.899 ( -5.543 1.690 -1.044) 5.889 ======================= Grid point 63 (44/288) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 2.655 2.308 0.862) 3.622 1.298 ( 1.241 3.769 1.932) 4.413 1.576 ( 3.737 4.677 -0.301) 5.994 1.807 ( 6.763 0.890 -0.444) 6.836 2.122 ( -2.896 6.685 0.799) 7.330 2.522 ( 3.426 5.507 -1.356) 6.626 3.145 ( 1.030 -2.198 -0.640) 2.511 3.248 ( -3.699 -6.685 -2.465) 8.028 3.298 ( 8.443 0.342 -0.133) 8.451 3.717 ( 2.482 -1.884 -1.758) 3.577 3.922 ( -5.152 4.006 -0.512) 6.546 4.252 ( 2.197 -8.018 0.687) 8.342 4.434 ( 1.939 -4.027 -0.218) 4.475 4.554 ( -4.292 -3.425 0.185) 5.494 4.767 ( -9.775 -0.830 0.086) 9.810 ======================= Grid point 64 (45/288) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 4.748 -0.209 -0.228) 4.758 1.411 ( 4.247 4.498 0.173) 6.189 1.706 ( 5.143 6.253 0.902) 8.146 1.926 ( 7.305 -0.662 -0.241) 7.339 2.120 ( -5.051 6.435 -0.832) 8.223 2.600 ( 0.993 2.789 -0.138) 2.964 3.105 ( -1.131 -3.864 -1.794) 4.407 3.135 ( -2.721 -2.861 -1.271) 4.148 3.392 ( 2.276 -4.415 0.988) 5.064 3.800 ( 6.161 5.484 -2.815) 8.715 3.906 ( -1.628 5.342 -0.759) 5.636 4.221 ( 1.657 -5.572 1.204) 5.937 4.423 ( 2.520 -6.809 0.023) 7.260 4.454 ( -4.252 -0.693 0.179) 4.311 4.562 ( -11.022 -2.966 0.343) 11.419 ======================= Grid point 65 (46/288) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.019 4.001 -2.463) 6.875 1.494 ( 1.926 1.370 -0.348) 2.389 1.858 ( 3.718 5.926 1.945) 7.261 2.036 ( 2.736 0.734 -0.734) 2.926 2.089 ( -1.654 4.468 -0.992) 4.866 2.613 ( -1.552 0.403 1.363) 2.105 3.060 ( 1.323 -1.923 -1.929) 3.029 3.089 ( -0.432 -1.306 -1.540) 2.065 3.314 ( -3.598 -6.490 1.451) 7.561 3.936 ( -2.432 9.629 -0.112) 9.932 3.997 ( 7.854 4.540 -1.387) 9.177 4.200 ( -0.327 -2.067 1.298) 2.463 4.344 ( -4.145 -7.177 -0.319) 8.294 4.383 ( -2.987 -2.708 -0.453) 4.057 4.415 ( 0.378 -3.388 0.390) 3.431 ======================= Grid point 66 (47/288) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.278 5.968 -2.555) 6.498 1.504 ( -0.365 -1.714 0.601) 1.852 1.912 ( -3.164 1.008 0.208) 3.327 2.030 ( -3.622 8.946 -0.509) 9.664 2.156 ( 3.172 -2.729 0.446) 4.208 2.576 ( -1.102 -1.598 1.400) 2.393 3.077 ( 0.189 1.402 -1.813) 2.300 3.119 ( 4.202 0.522 -1.362) 4.447 3.198 ( -0.290 -6.605 1.822) 6.858 3.974 ( -3.645 8.491 1.248) 9.324 4.134 ( -1.228 1.897 -0.547) 2.325 4.147 ( -0.991 -0.446 0.113) 1.093 4.261 ( 2.075 -1.746 -0.418) 2.744 4.351 ( 1.958 -3.090 -0.323) 3.672 4.394 ( 2.413 -4.918 0.074) 5.478 ======================= Grid point 67 (48/288) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -7.384 0.000 0.000) 7.384 1.487 ( -1.617 0.000 0.000) 1.617 1.818 ( -7.022 0.000 0.000) 7.022 2.047 ( -2.781 0.000 0.000) 2.781 2.115 ( -3.047 0.000 0.000) 3.047 2.586 ( 2.321 -0.000 -0.000) 2.321 3.104 ( -0.616 0.000 0.000) 0.616 3.107 ( 2.210 -0.000 -0.000) 2.210 3.286 ( 8.245 -0.000 -0.000) 8.245 3.970 ( -3.949 0.000 0.000) 3.949 3.999 ( -7.551 0.000 0.000) 7.551 4.186 ( 1.707 -0.000 -0.000) 1.707 4.347 ( 6.913 -0.000 -0.000) 6.913 4.391 ( 4.951 -0.000 -0.000) 4.951 4.404 ( 1.542 -0.000 -0.000) 1.542 ======================= Grid point 76 (49/288) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -0.000 0.284 -3.124) 3.137 1.269 ( -0.000 5.470 -1.139) 5.588 1.542 ( 0.000 -0.495 0.207) 0.537 1.590 ( 0.000 5.028 1.439) 5.230 2.159 ( -0.000 4.426 0.493) 4.453 2.450 ( -0.000 8.454 1.171) 8.535 2.992 ( -0.000 -0.126 -5.223) 5.224 3.217 ( 0.000 -2.079 1.661) 2.661 3.330 ( -0.000 -5.542 -3.734) 6.682 3.657 ( 0.000 -5.864 2.201) 6.264 4.041 ( -0.000 2.069 0.417) 2.111 4.202 ( 0.000 -8.490 0.226) 8.493 4.404 ( -0.000 -2.562 -0.965) 2.738 4.641 ( 0.000 -2.993 0.268) 3.005 4.957 ( 0.000 -0.077 -0.007) 0.077 ======================= Grid point 77 (50/288) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -2.261 -2.459 -1.985) 3.885 1.306 ( 0.666 1.528 0.508) 1.743 1.547 ( 2.940 0.990 -0.781) 3.199 1.712 ( 5.582 3.055 0.422) 6.377 2.190 ( 0.166 2.253 -1.243) 2.578 2.548 ( 1.059 7.601 1.654) 7.851 3.047 ( 6.795 -0.335 -3.702) 7.745 3.153 ( 0.702 -8.670 -2.666) 9.098 3.304 ( -3.149 3.329 0.250) 4.589 3.642 ( 3.673 -2.375 0.083) 4.375 4.026 ( -3.540 0.933 0.764) 3.739 4.139 ( 2.009 -6.885 0.090) 7.173 4.380 ( 0.142 -2.751 -0.047) 2.755 4.603 ( -2.797 0.262 -0.151) 2.814 4.893 ( -5.859 -2.465 0.732) 6.398 ======================= Grid point 78 (51/288) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 2.891 -3.142 -0.791) 4.343 1.364 ( 4.244 1.295 0.125) 4.439 1.650 ( 6.718 2.589 -0.573) 7.223 1.822 ( 4.663 1.264 -0.008) 4.831 2.203 ( -0.500 1.421 -1.501) 2.126 2.633 ( 0.436 5.569 1.679) 5.833 3.053 ( 0.158 -6.053 -2.421) 6.521 3.171 ( 0.873 1.039 -2.524) 2.866 3.275 ( 2.746 -3.134 1.238) 4.347 3.742 ( 5.527 5.232 -2.424) 7.987 3.968 ( -1.462 -1.604 1.544) 2.663 4.133 ( 2.260 -2.693 0.484) 3.549 4.345 ( -0.204 -4.411 0.006) 4.415 4.549 ( -5.134 2.649 -0.322) 5.786 4.721 ( -9.934 -3.910 0.822) 10.707 ======================= Grid point 79 (52/288) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.430 -0.369 -0.959) 8.493 1.455 ( 4.263 0.786 -0.337) 4.348 1.817 ( 8.546 3.417 0.968) 9.255 1.902 ( 4.772 -1.159 -0.538) 4.940 2.191 ( -2.266 1.463 -1.087) 2.907 2.673 ( -1.864 3.256 1.250) 3.955 3.005 ( 0.857 -3.512 -1.272) 3.833 3.119 ( -3.713 0.371 -1.212) 3.923 3.307 ( 0.457 -3.119 0.824) 3.258 3.890 ( 6.923 3.162 -1.659) 7.790 4.000 ( 3.945 3.016 0.668) 5.010 4.155 ( 1.736 -0.618 1.214) 2.207 4.284 ( -0.808 -5.670 -0.695) 5.769 4.466 ( -6.871 0.601 -0.029) 6.898 4.513 ( -9.403 -1.582 0.295) 9.539 ======================= Grid point 80 (53/288) ======================= q-point: (-0.36 -0.64 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 8.019 -0.000 -0.000) 8.019 1.507 ( 1.032 -0.000 -0.000) 1.032 1.933 ( 1.304 -0.000 -0.000) 1.304 2.018 ( 9.568 -0.000 -0.000) 9.568 2.146 ( -3.744 0.000 0.000) 3.744 2.629 ( -4.524 0.000 0.000) 4.524 3.027 ( 4.013 -0.000 -0.000) 4.013 3.081 ( -0.592 0.000 0.000) 0.592 3.238 ( -5.156 0.000 0.000) 5.156 4.012 ( 4.218 -0.000 -0.000) 4.218 4.110 ( 3.946 -0.000 -0.000) 3.946 4.187 ( 2.606 -0.000 -0.000) 2.606 4.213 ( -2.812 0.000 0.000) 2.812 4.362 ( -3.085 0.000 0.000) 3.085 4.380 ( -5.781 0.000 0.000) 5.781 ======================= Grid point 92 (54/288) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -0.000 -4.772 -2.925) 5.597 1.314 ( -0.000 0.592 -0.254) 0.644 1.498 ( 0.000 -2.393 -0.574) 2.461 1.708 ( -0.000 4.962 0.975) 5.057 2.186 ( -0.000 -0.396 -1.998) 2.036 2.622 ( 0.000 6.696 2.503) 7.149 2.967 ( -0.000 0.057 -3.767) 3.767 3.058 ( -0.000 -7.677 -2.736) 8.150 3.411 ( -0.000 8.099 -0.158) 8.100 3.557 ( 0.000 -4.353 0.943) 4.454 4.034 ( 0.000 -8.091 0.325) 8.097 4.082 ( 0.000 1.554 0.443) 1.616 4.361 ( 0.000 -1.797 0.386) 1.838 4.650 ( -0.000 4.248 -0.637) 4.296 4.910 ( 0.000 -4.882 1.122) 5.009 ======================= Grid point 93 (55/288) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -1.025 -3.153 -1.350) 3.580 1.319 ( 1.178 -0.011 0.061) 1.180 1.540 ( 6.141 -0.375 -0.672) 6.189 1.778 ( 2.896 2.199 0.393) 3.657 2.188 ( 1.277 -0.522 -1.161) 1.803 2.684 ( 0.281 4.023 1.661) 4.362 2.990 ( 0.190 -4.201 -1.753) 4.556 3.039 ( 8.166 -0.132 -2.043) 8.419 3.352 ( -8.096 0.475 0.433) 8.122 3.667 ( 9.065 4.132 -0.795) 9.994 3.943 ( -1.995 -6.399 1.034) 6.782 4.106 ( 1.151 0.969 0.153) 1.512 4.334 ( -1.394 -1.653 0.219) 2.174 4.672 ( -3.657 6.192 -0.802) 7.236 4.807 ( -5.371 -6.242 1.074) 8.304 ======================= Grid point 94 (56/288) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 4.399 -0.000 -0.000) 4.399 1.373 ( 4.741 -0.000 -0.000) 4.741 1.670 ( 8.658 -0.000 -0.000) 8.658 1.842 ( 3.131 -0.000 -0.000) 3.131 2.204 ( 0.652 -0.000 -0.000) 0.652 2.711 ( -0.099 0.000 0.000) 0.099 2.969 ( 0.514 -0.000 -0.000) 0.514 3.203 ( 9.190 -0.000 -0.000) 9.190 3.217 ( -7.057 0.000 0.000) 7.057 3.863 ( -1.199 0.000 0.000) 1.199 3.870 ( 9.648 -0.000 -0.000) 9.648 4.138 ( 1.509 -0.000 -0.000) 1.509 4.287 ( -2.419 0.000 0.000) 2.419 4.627 ( -8.909 0.000 0.000) 8.909 4.634 ( -6.632 0.000 0.000) 6.632 ======================= Grid point 109 (57/288) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 0.001 0.001) 0.001 1.317 ( -0.000 0.000 -0.000) 0.000 1.471 ( -0.000 0.001 -0.001) 0.001 1.764 ( -0.000 0.000 0.000) 0.000 2.170 ( -0.000 0.003 -0.000) 0.003 2.704 ( -0.000 0.002 -0.001) 0.002 2.958 ( 0.000 -0.000 0.001) 0.001 2.964 ( 0.000 0.002 0.001) 0.002 3.513 ( -0.000 0.000 -0.001) 0.001 3.518 ( 0.000 -0.001 -0.000) 0.001 3.934 ( -0.000 0.002 -0.000) 0.002 4.100 ( 0.000 0.000 0.000) 0.000 4.341 ( -0.000 0.001 -0.000) 0.001 4.759 ( -0.000 0.008 -0.000) 0.008 4.802 ( 0.000 -0.007 0.001) 0.007 ======================= Grid point 218 (58/288) ======================= q-point: ( 0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 0.000 -0.000 16.423) 16.423 0.127 ( 0.000 -0.000 16.423) 16.423 0.130 ( 0.000 -0.000 17.580) 17.580 1.269 ( -0.000 0.000 -0.770) 0.770 1.269 ( -0.000 0.000 -0.770) 0.770 2.104 ( -0.000 0.000 -1.062) 1.062 2.645 ( 0.000 -0.000 5.576) 5.576 2.645 ( 0.000 -0.000 5.576) 5.576 4.002 ( 0.000 0.000 -0.011) 0.011 4.002 ( -0.000 -0.000 -0.011) 0.011 4.152 ( -0.000 0.000 -0.237) 0.237 4.152 ( -0.000 0.000 -0.237) 0.237 4.347 ( 0.000 -0.000 11.527) 11.527 4.810 ( 0.000 -0.000 3.364) 3.364 5.356 ( -0.000 0.000 -0.122) 0.122 ======================= Grid point 219 (59/288) ======================= q-point: ( 0.14 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 14.506 8.375 1.862) 16.853 0.348 ( 9.173 5.296 10.984) 15.259 0.527 ( 20.536 11.856 4.085) 24.062 1.300 ( 3.263 1.884 -1.883) 4.213 1.371 ( 7.522 4.343 0.490) 8.699 2.080 ( -1.287 -0.743 -1.896) 2.409 2.749 ( 6.217 3.589 8.571) 11.180 3.650 ( 20.556 11.868 -49.099) 54.536 3.922 ( -5.005 -2.889 -2.418) 6.264 4.000 ( -8.557 -4.940 1.464) 9.988 4.126 ( 14.858 8.578 -32.263) 36.541 4.161 ( -0.375 -0.217 0.734) 0.852 4.500 ( 7.077 4.086 3.983) 9.091 4.812 ( -0.720 -0.416 4.622) 4.697 5.291 ( -5.535 -3.196 -0.003) 6.391 ======================= Grid point 220 (60/288) ======================= q-point: ( 0.21 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 11.557 6.672 5.115) 14.291 0.662 ( 14.135 8.161 4.979) 17.064 1.019 ( 20.635 11.914 -0.807) 23.841 1.385 ( 3.925 2.266 -1.562) 4.794 1.573 ( 9.103 5.255 0.354) 10.517 2.042 ( -1.277 -0.737 -1.013) 1.789 2.942 ( 7.614 4.396 8.325) 12.108 3.627 ( -8.671 -5.006 1.638) 10.146 3.783 ( -5.771 -3.332 -2.961) 7.292 3.841 ( -5.482 -3.165 -2.923) 6.972 4.133 ( -2.142 -1.237 0.419) 2.509 4.363 ( 10.226 5.904 -29.490) 31.766 4.619 ( 2.482 1.433 -2.596) 3.867 4.812 ( 0.333 0.192 4.164) 4.182 5.115 ( -9.302 -5.370 0.162) 10.742 ======================= Grid point 221 (61/288) ======================= q-point: ( 0.29 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 12.109 6.991 1.509) 14.063 0.990 ( 12.791 7.385 3.917) 15.281 1.410 ( 11.489 6.633 -0.651) 13.283 1.457 ( 2.390 1.380 -0.622) 2.829 1.763 ( 6.993 4.038 0.562) 8.095 2.059 ( 4.374 2.525 -0.387) 5.066 3.078 ( 1.557 0.899 2.625) 3.181 3.422 ( -8.518 -4.918 5.021) 11.043 3.691 ( -0.679 -0.392 0.390) 0.876 3.693 ( -7.059 -4.075 -2.796) 8.617 4.069 ( -3.237 -1.869 -0.394) 3.759 4.438 ( 0.407 0.235 -10.057) 10.068 4.602 ( -2.736 -1.579 -1.438) 3.471 4.847 ( 0.029 0.017 -3.261) 3.261 4.906 ( -5.913 -3.414 1.109) 6.918 ======================= Grid point 222 (62/288) ======================= q-point: ( 0.36 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 8.852 5.111 -0.483) 10.233 1.228 ( 5.826 3.364 0.643) 6.758 1.501 ( 2.024 1.168 0.567) 2.404 1.517 ( 0.276 0.159 -0.231) 0.393 1.909 ( 5.467 3.157 2.020) 6.628 2.257 ( 11.292 6.519 -0.711) 13.058 3.018 ( -5.216 -3.011 -4.404) 7.461 3.290 ( -3.692 -2.132 2.993) 5.209 3.508 ( -7.896 -4.559 -2.934) 9.578 3.756 ( 4.245 2.451 5.291) 7.213 3.993 ( -2.789 -1.610 -1.744) 3.662 4.349 ( -5.796 -3.347 -0.811) 6.742 4.508 ( -4.876 -2.815 -2.116) 6.014 4.724 ( -4.843 -2.796 0.002) 5.593 4.928 ( 2.165 1.250 -2.554) 3.574 ======================= Grid point 223 (63/288) ======================= q-point: ( 0.43 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -5.758 -3.325 -3.282) 7.415 1.264 ( 1.672 0.965 -1.142) 2.243 1.542 ( 1.912 1.104 1.034) 2.438 1.584 ( 4.917 2.839 1.306) 5.826 2.029 ( 4.712 2.720 0.102) 5.442 2.495 ( 8.247 4.761 0.526) 9.537 2.878 ( -4.964 -2.866 -5.673) 8.065 3.211 ( -5.903 -3.408 0.659) 6.848 3.389 ( 0.852 0.492 -2.184) 2.396 3.827 ( -0.546 -0.315 4.382) 4.428 3.970 ( 2.050 1.184 -1.522) 2.815 4.209 ( -6.444 -3.721 0.832) 7.487 4.394 ( -3.641 -2.102 -2.166) 4.729 4.643 ( -2.269 -1.310 0.289) 2.636 4.945 ( -0.602 -0.347 -0.372) 0.788 ======================= Grid point 224 (64/288) ======================= q-point: ( 0.50 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -5.867 -3.387 -2.528) 7.231 1.262 ( -0.733 -0.423 -0.256) 0.884 1.580 ( 1.156 0.668 -0.450) 1.409 1.695 ( 3.661 2.114 0.959) 4.335 2.118 ( 3.020 1.744 -1.223) 3.695 2.623 ( 2.789 1.611 1.780) 3.680 2.785 ( -1.942 -1.121 -3.001) 3.747 3.061 ( -5.328 -3.076 -0.707) 6.193 3.509 ( 8.213 4.742 -1.110) 9.549 3.792 ( -1.915 -1.105 0.181) 2.218 4.032 ( 2.256 1.302 0.417) 2.638 4.035 ( -8.571 -4.948 -0.371) 9.903 4.343 ( -1.066 -0.615 -0.295) 1.265 4.637 ( 2.026 1.170 -0.584) 2.412 4.897 ( -3.489 -2.014 1.277) 4.226 ======================= Grid point 225 (65/288) ======================= q-point: (-0.43 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.462 0.844 1.742) 2.426 1.254 ( 0.231 0.133 0.837) 0.879 1.590 ( -0.128 -0.074 -1.799) 1.805 1.738 ( -0.265 -0.153 0.386) 0.492 2.162 ( 0.900 0.520 0.129) 1.048 2.646 ( -0.821 -0.474 0.874) 1.289 2.778 ( 1.423 0.821 1.606) 2.297 3.001 ( 0.454 0.262 0.368) 0.641 3.656 ( -0.218 -0.126 -2.140) 2.155 3.759 ( -0.582 -0.336 -2.488) 2.577 3.884 ( 0.306 0.177 0.098) 0.366 4.059 ( -0.023 -0.013 0.499) 0.500 4.328 ( -0.025 -0.014 -0.113) 0.116 4.699 ( 0.934 0.539 0.894) 1.401 4.823 ( -0.995 -0.574 0.085) 1.152 ======================= Grid point 226 (66/288) ======================= q-point: (-0.36 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 6.733 3.887 4.475) 8.970 1.275 ( 1.015 0.586 1.351) 1.788 1.568 ( -1.265 -0.731 -1.922) 2.414 1.685 ( -4.114 -2.375 -0.260) 4.757 2.151 ( -2.520 -1.455 2.872) 4.088 2.600 ( -3.087 -1.782 -1.217) 3.766 2.851 ( 3.900 2.251 5.397) 7.029 3.076 ( 5.275 3.045 1.280) 6.224 3.502 ( -7.681 -4.435 -2.142) 9.125 3.751 ( 0.536 0.310 -5.014) 5.052 4.036 ( 8.278 4.779 -0.141) 9.560 4.037 ( -1.834 -1.059 1.008) 2.345 4.348 ( 1.809 1.045 0.231) 2.102 4.649 ( -2.720 -1.570 0.906) 3.269 4.885 ( 3.956 2.284 -0.250) 4.575 ======================= Grid point 227 (67/288) ======================= q-point: (-0.29 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 3.522 2.034 1.824) 4.458 1.278 ( -2.060 -1.189 0.644) 2.465 1.529 ( -1.503 -0.868 -0.303) 1.762 1.569 ( -4.857 -2.804 -0.469) 5.628 2.056 ( -6.046 -3.490 3.484) 7.802 2.482 ( -7.262 -4.192 -1.323) 8.489 2.969 ( 4.691 2.708 5.687) 7.854 3.197 ( 3.327 1.921 -0.873) 3.939 3.410 ( 1.866 1.077 0.223) 2.166 3.742 ( -0.500 -0.289 -6.136) 6.163 4.000 ( -1.107 -0.639 2.014) 2.385 4.203 ( 6.432 3.713 -0.025) 7.427 4.419 ( 4.142 2.391 0.787) 4.847 4.639 ( 1.996 1.153 -0.161) 2.311 4.954 ( 1.698 0.980 0.601) 2.050 ======================= Grid point 228 (68/288) ======================= q-point: (-0.21 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -9.951 -5.745 -1.639) 11.606 1.201 ( -7.917 -4.571 -2.464) 9.468 1.501 ( -1.382 -0.798 0.497) 1.671 1.501 ( -2.064 -1.192 -2.203) 3.246 1.925 ( -5.265 -3.040 4.012) 7.284 2.269 ( -10.259 -5.923 0.619) 11.862 3.063 ( 1.776 1.025 0.918) 2.247 3.240 ( 2.850 1.646 -3.066) 4.498 3.556 ( 8.036 4.639 2.826) 9.700 3.702 ( -1.219 -0.704 -1.376) 1.969 4.012 ( 1.710 0.987 0.820) 2.138 4.364 ( 7.595 4.385 0.888) 8.815 4.519 ( 4.043 2.334 -0.849) 4.745 4.732 ( 5.788 3.342 0.801) 6.731 4.964 ( -0.993 -0.573 0.980) 1.509 ======================= Grid point 229 (69/288) ======================= q-point: (-0.14 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -13.443 -7.761 -3.647) 15.945 0.928 ( -13.911 -8.032 -4.030) 16.561 1.340 ( -11.020 -6.362 -8.264) 15.173 1.471 ( -1.939 -1.120 1.043) 2.470 1.820 ( -7.090 -4.093 6.745) 10.607 2.078 ( -4.722 -2.726 1.836) 5.753 3.019 ( -5.147 -2.972 -4.543) 7.480 3.355 ( 7.880 4.550 -3.027) 9.590 3.727 ( 3.254 1.878 4.709) 6.024 3.740 ( 6.864 3.963 2.985) 8.469 4.066 ( 2.591 1.496 -0.911) 3.127 4.512 ( 3.214 1.856 1.882) 4.161 4.606 ( 4.680 2.702 -3.334) 6.350 4.904 ( 8.727 5.039 1.150) 10.143 4.921 ( -2.557 -1.476 0.752) 3.047 ======================= Grid point 230 (70/288) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -13.824 -7.982 -5.489) 16.881 0.578 ( -14.771 -8.528 -5.703) 17.984 0.992 ( -16.910 -9.763 -4.249) 19.983 1.408 ( -3.645 -2.104 1.270) 4.396 1.602 ( -11.612 -6.704 3.766) 13.928 2.059 ( 1.117 0.645 1.110) 1.702 2.846 ( -7.777 -4.490 -3.519) 9.645 3.574 ( 11.040 6.374 -2.823) 13.056 3.847 ( 5.286 3.052 5.207) 8.023 3.882 ( 5.044 2.912 2.381) 6.292 4.116 ( 1.901 1.098 -1.919) 2.916 4.513 ( -2.677 -1.545 -0.187) 3.096 4.691 ( 2.766 1.597 -9.416) 9.943 4.859 ( -2.585 -1.493 -2.512) 3.902 5.119 ( 9.015 5.205 0.379) 10.416 ======================= Grid point 233 (71/288) ======================= q-point: ( 0.14 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 9.167 3.887) 9.957 0.218 ( -0.000 11.849 1.867) 11.995 0.610 ( 0.000 18.491 5.632) 19.330 1.325 ( -0.000 4.540 0.035) 4.540 1.364 ( -0.000 10.813 0.241) 10.816 2.081 ( -0.000 -0.762 -1.632) 1.801 2.713 ( 0.000 4.370 5.752) 7.223 3.532 ( -0.000 30.523 -45.516) 54.803 3.939 ( -0.000 -1.636 -9.304) 9.446 3.993 ( 0.000 -3.076 3.533) 4.684 4.123 ( -0.000 -1.311 -2.645) 2.951 4.134 ( -0.000 4.423 -6.416) 7.793 4.508 ( 0.000 5.848 8.040) 9.942 4.828 ( 0.000 -0.320 5.034) 5.044 5.292 ( 0.000 -6.223 0.278) 6.229 ======================= Grid point 234 (72/288) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 12.130 0.438 10.494) 16.045 0.596 ( 14.415 14.315 -2.323) 20.448 0.862 ( 10.111 14.276 -2.795) 17.716 1.413 ( 3.338 7.686 -0.623) 8.403 1.521 ( 3.313 11.294 2.951) 12.134 2.060 ( -1.248 -0.112 -0.706) 1.438 2.863 ( 8.154 4.421 6.889) 11.554 3.634 ( 2.458 -3.635 -11.610) 12.411 3.780 ( -9.401 -5.605 3.067) 11.367 4.002 ( -6.362 -0.075 -0.306) 6.370 4.089 ( 3.357 -2.874 -3.635) 5.722 4.238 ( 6.116 13.602 -25.760) 29.766 4.595 ( 2.256 2.140 3.149) 4.426 4.827 ( -0.906 -0.898 5.638) 5.781 5.173 ( -5.135 -8.351 0.629) 9.824 ======================= Grid point 235 (73/288) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 17.396 -0.066 7.292) 18.863 0.933 ( 9.536 12.821 -0.490) 15.986 1.177 ( 13.411 5.004 -4.220) 14.923 1.573 ( 2.614 13.097 -2.313) 13.554 1.693 ( 4.832 6.653 4.262) 9.262 2.053 ( 0.242 2.684 0.432) 2.729 3.057 ( 5.807 3.945 5.441) 8.882 3.555 ( -8.574 -3.807 0.761) 9.412 3.567 ( -0.488 -10.984 1.748) 11.132 3.863 ( -8.824 0.732 -1.947) 9.066 4.065 ( -0.228 -5.135 0.128) 5.142 4.410 ( 4.339 9.258 -17.314) 20.107 4.617 ( -0.725 -1.041 -1.525) 1.984 4.818 ( 0.564 -1.890 3.510) 4.026 4.972 ( -7.552 -8.759 0.930) 11.602 ======================= Grid point 236 (74/288) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 16.384 1.826 3.890) 16.938 1.159 ( 5.109 4.985 -1.654) 7.327 1.374 ( 7.798 1.392 0.833) 7.965 1.684 ( -4.275 10.754 -2.229) 11.785 1.840 ( 5.993 2.256 3.806) 7.450 2.178 ( 7.174 9.538 -0.670) 11.953 3.109 ( -4.490 2.781 -1.114) 5.398 3.364 ( -7.424 -3.267 3.129) 8.694 3.515 ( 1.030 -8.038 0.092) 8.104 3.749 ( -2.444 1.051 0.663) 2.741 3.996 ( -1.538 -4.812 -1.011) 5.152 4.436 ( -5.182 1.868 -2.997) 6.272 4.553 ( -3.712 -2.370 -2.226) 4.935 4.769 ( -5.056 -5.185 -0.706) 7.276 4.851 ( 4.052 -3.518 -0.856) 5.434 ======================= Grid point 237 (75/288) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.406 -4.200 -0.885) 4.312 1.215 ( 8.973 3.578 0.921) 9.704 1.510 ( 4.255 3.614 1.220) 5.715 1.667 ( -5.856 7.686 -0.661) 9.685 1.969 ( 5.629 2.194 2.058) 6.382 2.413 ( 7.969 8.229 -0.959) 11.495 3.008 ( -8.953 4.671 -4.094) 10.897 3.267 ( -2.838 -1.548 1.338) 3.499 3.387 ( -4.526 -5.491 -2.467) 7.532 3.812 ( 4.295 0.553 4.281) 6.090 3.927 ( 0.094 -3.798 -2.626) 4.618 4.303 ( -7.781 -2.083 1.140) 8.135 4.448 ( -4.887 -1.452 -2.274) 5.582 4.658 ( -2.604 -4.186 0.497) 4.955 4.890 ( 3.920 -4.015 -1.216) 5.742 ======================= Grid point 238 (76/288) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -4.085 -2.874 -0.846) 5.066 1.312 ( -1.484 3.800 -0.718) 4.142 1.585 ( 0.520 2.848 -0.525) 2.942 1.690 ( 0.864 5.699 0.843) 5.826 2.082 ( 3.920 2.849 0.021) 4.846 2.577 ( 4.419 2.842 0.541) 5.282 2.914 ( -7.698 8.233 -2.748) 11.601 3.142 ( -7.620 -2.762 -0.835) 8.148 3.377 ( 6.877 -1.687 -1.510) 7.240 3.818 ( -1.712 -1.527 -1.124) 2.555 3.961 ( 4.381 -1.667 1.331) 4.873 4.157 ( -7.268 -1.306 0.140) 7.385 4.367 ( -2.779 -0.264 -0.737) 2.887 4.602 ( 0.799 -2.762 -0.242) 2.885 4.883 ( 0.865 -5.931 0.940) 6.067 ======================= Grid point 239 (77/288) ======================= q-point: ( 0.57 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -3.013 2.706 -0.024) 4.050 1.298 ( -3.013 3.791 0.269) 4.850 1.604 ( -0.675 2.294 -1.796) 2.991 1.758 ( 0.234 3.358 0.871) 3.477 2.156 ( 1.609 2.547 -0.515) 3.057 2.635 ( 0.937 -0.469 1.850) 2.126 2.894 ( -5.759 11.104 0.166) 12.509 3.021 ( -3.028 -0.609 -0.646) 3.155 3.492 ( 8.429 -5.741 -1.885) 10.371 3.795 ( 2.029 0.066 -2.235) 3.020 3.932 ( -6.402 -1.479 0.356) 6.581 4.083 ( -1.317 2.220 0.134) 2.585 4.330 ( -0.873 -0.864 -0.196) 1.244 4.641 ( 5.012 -0.654 -0.048) 5.054 4.812 ( -1.309 -6.974 1.195) 7.196 ======================= Grid point 240 (78/288) ======================= q-point: (-0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 1.962 3.497 2.212) 4.579 1.306 ( -1.096 4.264 0.700) 4.458 1.601 ( -1.823 2.419 -1.804) 3.525 1.754 ( -3.633 1.549 0.534) 3.986 2.183 ( -1.004 0.840 1.457) 1.959 2.620 ( -1.491 -1.543 0.591) 2.226 2.928 ( -3.189 10.621 3.013) 11.492 3.039 ( 2.901 3.495 0.999) 4.651 3.475 ( 0.539 -10.364 -3.271) 10.881 3.812 ( -4.719 1.010 -1.665) 5.105 3.903 ( 6.615 2.341 -1.204) 7.120 4.087 ( -0.973 2.426 0.380) 2.641 4.329 ( 1.376 0.396 -0.269) 1.457 4.662 ( -1.768 -4.670 1.540) 5.225 4.791 ( 6.286 -2.610 -0.522) 6.826 ======================= Grid point 241 (79/288) ======================= q-point: (-0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 5.436 -0.695 2.949) 6.223 1.310 ( -2.629 0.050 -0.920) 2.786 1.575 ( -3.616 1.296 -0.985) 3.965 1.691 ( -5.473 4.079 0.818) 6.875 2.128 ( -5.018 -2.911 3.642) 6.850 2.560 ( -4.406 -0.853 -1.237) 4.655 3.009 ( -0.310 8.924 4.680) 10.081 3.158 ( 4.268 4.595 0.914) 6.338 3.370 ( 0.245 -5.730 -2.334) 6.192 3.763 ( -2.742 2.515 -5.186) 6.383 3.975 ( 2.133 -3.887 1.936) 4.838 4.151 ( 4.216 5.052 -0.326) 6.588 4.383 ( 3.094 2.418 0.179) 3.931 4.606 ( 0.952 -2.732 0.099) 2.895 4.877 ( 5.870 -3.209 0.263) 6.695 ======================= Grid point 242 (80/288) ======================= q-point: (-0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -6.569 -10.173 -3.311) 12.554 1.236 ( 2.171 -1.953 2.612) 3.918 1.480 ( -6.392 -2.133 -0.860) 6.794 1.673 ( -4.836 7.715 -0.232) 9.108 1.996 ( -5.911 -4.067 3.982) 8.206 2.422 ( -10.367 -0.948 -0.721) 10.435 3.099 ( -0.422 7.168 2.406) 7.573 3.216 ( 0.696 1.117 -2.110) 2.487 3.429 ( 8.146 -0.225 0.625) 8.173 3.732 ( -1.504 1.977 -2.235) 3.342 3.972 ( 1.961 -2.855 1.281) 3.693 4.298 ( 6.487 5.783 0.224) 8.693 4.474 ( 3.866 2.838 -0.473) 4.819 4.654 ( 5.513 0.475 0.117) 5.534 4.918 ( 3.289 -4.744 0.228) 5.777 ======================= Grid point 243 (81/288) ======================= q-point: (-0.14 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -10.644 -15.547 -3.830) 19.227 1.185 ( -11.133 1.036 0.473) 11.191 1.333 ( -3.124 -7.057 -2.497) 8.111 1.636 ( -7.543 6.845 -3.493) 10.768 1.893 ( -4.189 -3.072 5.921) 7.877 2.202 ( -11.911 -1.719 0.841) 12.064 3.098 ( -5.727 2.198 -1.913) 6.426 3.281 ( 5.118 4.141 -2.902) 7.195 3.552 ( 8.046 -4.777 3.106) 9.859 3.786 ( 2.658 6.768 2.968) 7.853 3.997 ( 3.853 -2.782 -0.973) 4.851 4.472 ( 5.559 4.454 0.892) 7.179 4.567 ( 3.834 4.765 -2.724) 6.695 4.788 ( 8.369 1.445 0.818) 8.532 4.900 ( 0.874 -5.436 -1.182) 5.631 ======================= Grid point 244 (82/288) ======================= q-point: (-0.07 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -10.975 -13.457 -2.374) 17.526 0.919 ( -18.341 1.171 -1.350) 18.428 1.172 ( -10.291 -3.251 -5.219) 11.988 1.545 ( -9.296 6.018 -2.185) 11.287 1.736 ( -10.288 -7.346 5.912) 13.956 2.065 ( -2.302 -0.402 1.135) 2.598 2.967 ( -9.046 0.073 -1.123) 9.116 3.455 ( 9.402 6.298 -2.121) 11.514 3.653 ( 9.077 -6.307 4.331) 11.871 3.923 ( 3.144 6.513 3.054) 7.851 4.039 ( 4.783 -2.982 -2.114) 6.020 4.534 ( -0.211 0.025 -0.349) 0.409 4.681 ( 1.583 6.862 -7.418) 10.229 4.836 ( -0.142 -5.854 -3.814) 6.988 4.978 ( 10.802 1.662 0.170) 10.931 ======================= Grid point 248 (83/288) ======================= q-point: ( 0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 15.298 -1.403) 15.362 0.514 ( -0.000 16.960 -1.513) 17.028 0.913 ( -0.000 13.890 -5.417) 14.909 1.420 ( -0.000 4.344 0.250) 4.351 1.667 ( 0.000 15.954 4.255) 16.512 2.074 ( 0.000 0.689 0.744) 1.014 2.848 ( 0.000 5.929 3.597) 6.935 3.544 ( -0.000 -7.548 -2.177) 7.855 3.889 ( -0.000 -2.931 -3.582) 4.628 3.930 ( 0.000 -5.031 5.511) 7.462 4.075 ( -0.000 -1.878 -3.519) 3.989 4.267 ( -0.000 13.576 -20.490) 24.579 4.598 ( 0.000 0.124 3.287) 3.289 4.842 ( 0.000 -0.768 4.208) 4.277 5.127 ( 0.000 -10.102 1.099) 10.162 ======================= Grid point 249 (84/288) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.244 12.278 4.868) 13.210 0.889 ( 12.516 15.954 -2.711) 20.458 1.078 ( 4.771 11.272 -5.917) 13.595 1.528 ( 7.204 4.460 -0.448) 8.485 1.814 ( -1.342 12.936 3.954) 13.593 2.087 ( -0.273 3.182 1.764) 3.649 2.984 ( 7.538 4.562 3.128) 9.350 3.453 ( -0.411 -9.748 1.473) 9.867 3.705 ( -9.904 -4.677 2.089) 11.150 3.964 ( 1.244 -4.689 2.046) 5.265 3.998 ( -3.501 -3.208 -3.071) 5.656 4.388 ( 4.441 10.535 -15.368) 19.154 4.597 ( 0.506 -2.872 0.687) 2.996 4.825 ( -1.815 -1.324 3.024) 3.767 4.986 ( -4.554 -10.227 1.201) 11.259 ======================= Grid point 250 (85/288) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 11.327 8.742 6.043) 15.532 1.167 ( 2.032 10.440 -1.712) 10.773 1.262 ( 9.512 6.154 -0.730) 11.352 1.715 ( 8.112 4.165 -1.215) 9.199 1.882 ( -3.570 6.937 2.916) 8.328 2.179 ( 4.039 9.583 0.159) 10.401 3.160 ( 4.427 4.199 2.637) 6.647 3.370 ( 2.956 -8.870 1.326) 9.443 3.492 ( -9.855 -3.946 1.468) 10.716 3.845 ( -7.522 -0.714 -2.828) 8.068 3.944 ( 0.610 -6.797 0.306) 6.831 4.500 ( 0.650 2.662 -3.147) 4.173 4.566 ( 0.319 -1.679 -4.712) 5.012 4.769 ( -2.079 -3.686 1.505) 4.492 4.798 ( -5.354 -8.185 0.495) 9.793 ======================= Grid point 251 (86/288) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 12.799 7.684 4.041) 15.466 1.206 ( -2.202 1.637 1.264) 3.021 1.472 ( 6.066 6.057 0.530) 8.588 1.844 ( -3.772 7.056 -2.561) 8.401 1.889 ( 4.636 1.143 4.110) 6.300 2.380 ( 6.241 9.847 -2.250) 11.873 3.185 ( -4.299 3.762 -0.202) 5.716 3.310 ( -6.406 -3.233 -0.012) 7.176 3.384 ( 1.227 -3.953 0.185) 4.143 3.759 ( 0.373 0.754 -0.708) 1.099 3.876 ( -0.362 -6.209 -1.818) 6.480 4.423 ( -6.714 -3.278 1.170) 7.563 4.512 ( -4.618 -0.937 -1.397) 4.915 4.665 ( -3.945 -4.509 -0.078) 5.991 4.745 ( 5.291 -6.242 -1.305) 8.286 ======================= Grid point 252 (87/288) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -3.932 1.622 1.231) 4.428 1.322 ( 6.385 6.276 1.492) 9.077 1.595 ( 2.675 4.649 -0.121) 5.365 1.801 ( -5.911 6.271 -0.650) 8.642 2.025 ( 6.221 2.396 1.381) 6.808 2.541 ( 4.155 4.928 -1.389) 6.594 3.115 ( -6.770 3.191 -0.914) 7.540 3.250 ( 1.952 -1.684 -0.305) 2.596 3.290 ( -8.030 1.143 -2.255) 8.419 3.804 ( -0.637 -4.177 -3.046) 5.209 3.856 ( 6.849 0.681 1.116) 6.973 4.267 ( -7.316 -1.785 0.863) 7.580 4.429 ( -4.180 -0.275 -0.407) 4.209 4.561 ( -1.459 -5.363 -0.075) 5.558 4.763 ( 4.389 -8.304 0.347) 9.399 ======================= Grid point 253 (88/288) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -3.606 5.590 -0.464) 6.668 1.410 ( -2.301 5.752 -0.752) 6.241 1.656 ( -1.596 5.315 -0.929) 5.627 1.798 ( -0.692 4.584 0.672) 4.684 2.140 ( 3.739 2.597 0.144) 4.555 2.619 ( 1.719 0.911 1.234) 2.304 3.047 ( -3.006 0.884 -0.939) 3.271 3.174 ( -9.371 8.871 -1.674) 13.012 3.299 ( 6.143 -4.305 -0.663) 7.530 3.744 ( -0.282 -3.776 -1.956) 4.262 3.971 ( 3.023 2.573 0.727) 4.035 4.156 ( -4.876 0.680 -0.052) 4.924 4.352 ( -3.363 -1.437 -0.464) 3.686 4.538 ( 3.969 -3.364 -0.117) 5.204 4.726 ( 1.754 -9.939 1.123) 10.155 ======================= Grid point 254 (89/288) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -3.576 7.527 -1.152) 8.413 1.404 ( -3.839 5.951 -1.001) 7.152 1.668 ( -2.413 5.220 -0.607) 5.783 1.826 ( -1.584 2.919 0.966) 3.459 2.203 ( 0.797 1.725 0.309) 1.925 2.629 ( -0.623 -1.321 2.169) 2.615 3.028 ( 0.046 1.487 -0.851) 1.714 3.153 ( -5.275 12.136 0.523) 13.243 3.326 ( 3.737 -8.256 -2.525) 9.408 3.745 ( 4.056 -1.893 2.314) 5.038 3.986 ( -4.799 4.760 -2.495) 7.205 4.122 ( -0.824 1.620 0.165) 1.825 4.308 ( 0.499 -0.792 -0.724) 1.183 4.604 ( 5.466 -3.501 0.703) 6.529 4.645 ( 1.613 -9.393 0.132) 9.532 ======================= Grid point 255 (90/288) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -2.328 4.756 0.328) 5.305 1.384 ( -4.455 2.861 -1.652) 5.546 1.660 ( -3.985 2.936 -0.298) 4.959 1.814 ( -3.354 4.575 0.937) 5.750 2.185 ( -3.460 -2.275 2.441) 4.807 2.603 ( -1.333 -0.130 0.026) 1.340 3.076 ( 2.242 3.305 1.036) 4.126 3.218 ( -1.517 11.159 1.292) 11.336 3.275 ( 1.709 -7.480 -2.566) 8.091 3.813 ( 1.693 0.699 0.807) 2.001 3.929 ( -3.186 0.399 -1.220) 3.435 4.148 ( 1.472 3.477 -0.694) 3.839 4.351 ( 3.392 2.208 -0.445) 4.071 4.553 ( 0.206 -6.025 0.409) 6.042 4.703 ( 8.215 -6.131 0.029) 10.251 ======================= Grid point 256 (91/288) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -0.686 0.914 0.442) 1.225 1.262 ( -8.504 -3.000 -0.220) 9.021 1.582 ( -6.082 0.005 -0.398) 6.095 1.814 ( -3.783 5.926 -0.007) 7.030 2.065 ( -5.855 -4.852 3.274) 8.279 2.562 ( -5.082 1.267 -1.096) 5.351 3.155 ( 2.517 3.490 0.091) 4.303 3.251 ( 0.015 0.081 1.310) 1.313 3.315 ( 2.745 4.524 -0.973) 5.380 3.788 ( -3.342 2.159 -3.202) 5.107 3.906 ( 1.386 -4.079 2.011) 4.754 4.250 ( 5.326 5.263 -0.249) 7.492 4.441 ( 3.217 2.888 -0.139) 4.325 4.555 ( 5.083 -1.514 -0.295) 5.312 4.766 ( 6.731 -7.485 0.131) 10.068 ======================= Grid point 257 (92/288) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -14.664 -4.996 -1.054) 15.528 1.223 ( 2.291 -1.015 2.163) 3.310 1.439 ( -10.226 -1.177 -0.143) 10.294 1.783 ( -4.736 3.873 -1.466) 6.291 1.946 ( -4.132 -3.021 3.058) 5.962 2.419 ( -12.086 0.397 -1.067) 12.139 3.226 ( -1.579 0.689 -1.097) 2.043 3.251 ( -0.306 7.214 -0.627) 7.248 3.386 ( 5.792 -4.385 1.305) 7.381 3.804 ( 2.091 4.783 0.941) 5.304 3.892 ( 2.628 -5.212 -1.236) 5.967 4.410 ( 6.381 3.773 0.214) 7.416 4.532 ( 5.278 3.324 -0.723) 6.279 4.668 ( 6.409 1.609 -0.351) 6.617 4.786 ( 4.319 -7.190 -0.981) 8.445 ======================= Grid point 258 (93/288) ======================= q-point: (-0.07 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -14.682 2.471 2.676) 15.127 1.200 ( -11.570 -2.796 -2.279) 12.120 1.251 ( -4.108 3.426 1.571) 5.576 1.737 ( -5.247 4.620 -1.467) 7.144 1.834 ( -6.782 -5.318 2.580) 8.996 2.185 ( -12.401 -0.433 -0.470) 12.418 3.129 ( -7.768 0.895 1.213) 7.913 3.373 ( 5.694 5.224 -1.294) 7.835 3.457 ( 7.724 -5.113 2.610) 9.624 3.887 ( 3.727 -5.618 -2.534) 7.202 3.931 ( 5.285 4.580 1.436) 7.140 4.509 ( 3.184 -0.167 0.290) 3.201 4.681 ( 5.856 1.477 -5.465) 8.145 4.747 ( 2.463 -0.963 0.970) 2.817 4.818 ( 6.689 -0.361 -2.884) 7.293 ======================= Grid point 263 (94/288) ======================= q-point: ( 0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -0.000 16.210 -2.144) 16.351 0.851 ( -0.000 16.705 -1.828) 16.804 1.178 ( -0.000 15.403 -4.065) 15.930 1.489 ( -0.000 2.406 0.487) 2.454 1.948 ( 0.000 8.634 2.984) 9.135 2.136 ( 0.000 5.333 2.911) 6.076 2.954 ( -0.000 3.400 -0.413) 3.425 3.374 ( 0.000 -8.947 4.487) 10.009 3.756 ( 0.000 -8.711 -2.214) 8.988 3.861 ( 0.000 -4.793 6.026) 7.700 4.021 ( -0.000 -1.449 -3.013) 3.343 4.402 ( -0.000 6.438 -9.393) 11.388 4.552 ( 0.000 -5.569 1.544) 5.779 4.843 ( -0.000 -0.173 -0.465) 0.496 4.932 ( 0.000 -8.591 1.321) 8.692 ======================= Grid point 264 (95/288) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -3.605 15.175 1.913) 15.715 1.164 ( 10.571 10.748 -2.483) 15.279 1.288 ( -2.474 11.905 -0.634) 12.176 1.601 ( 8.322 3.319 0.001) 8.959 1.999 ( -2.132 4.817 2.336) 5.763 2.222 ( 1.800 8.526 1.248) 8.803 3.056 ( 8.494 1.802 -1.243) 8.771 3.293 ( -1.197 -7.068 4.001) 8.210 3.586 ( -6.557 -8.089 -1.063) 10.467 3.853 ( 1.979 -6.455 3.129) 7.442 3.954 ( -5.596 0.011 -2.789) 6.253 4.461 ( 4.162 0.201 -3.989) 5.769 4.493 ( 0.055 -6.720 0.749) 6.762 4.790 ( -2.651 -6.683 -0.053) 7.190 4.845 ( -4.976 0.814 -0.721) 5.093 ======================= Grid point 265 (96/288) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 6.512 12.097 3.832) 14.263 1.274 ( -1.689 1.478 1.735) 2.836 1.442 ( 5.367 9.457 -0.401) 10.881 1.774 ( 7.720 2.233 0.261) 8.041 1.999 ( -3.942 5.250 1.142) 6.663 2.373 ( 4.821 8.978 -1.772) 10.343 3.221 ( -0.688 -5.013 1.759) 5.357 3.247 ( 10.062 2.065 -0.398) 10.280 3.394 ( -6.333 -6.366 -1.220) 9.062 3.809 ( 0.287 -6.463 0.250) 6.474 3.842 ( -6.925 2.628 -2.791) 7.915 4.421 ( 0.151 -7.781 0.817) 7.825 4.510 ( 2.960 -3.741 -0.548) 4.802 4.660 ( -3.401 -6.163 0.010) 7.039 4.749 ( -7.638 1.646 -1.216) 7.907 ======================= Grid point 266 (97/288) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 2.431 0.815 2.687) 3.714 1.270 ( 3.902 8.719 1.789) 9.718 1.589 ( 3.840 5.585 0.051) 6.778 1.922 ( 7.591 1.249 0.520) 7.711 1.976 ( -5.953 6.779 -0.063) 9.022 2.521 ( 3.769 5.496 -2.118) 6.993 3.169 ( -0.987 -3.744 -0.079) 3.873 3.224 ( -4.404 -4.835 -1.913) 6.814 3.412 ( 2.392 3.287 0.853) 4.154 3.759 ( 0.568 -3.039 -2.253) 3.825 3.798 ( -0.171 4.176 -1.978) 4.624 4.341 ( -2.540 -5.378 1.026) 6.035 4.468 ( -2.393 -2.440 0.696) 3.488 4.583 ( -1.296 -6.207 -0.720) 6.381 4.620 ( -3.569 -3.696 0.193) 5.142 ======================= Grid point 267 (98/288) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( -1.478 4.659 -0.602) 4.925 1.439 ( 3.676 4.221 -0.464) 5.616 1.718 ( 3.212 7.646 1.136) 8.371 1.925 ( -7.349 6.713 -0.794) 9.985 2.064 ( 7.201 0.696 0.596) 7.259 2.600 ( 1.848 1.654 -0.152) 2.485 3.090 ( -3.087 -2.261 -1.584) 4.141 3.155 ( 1.670 -4.682 -1.673) 5.245 3.398 ( -5.269 1.444 0.836) 5.527 3.756 ( -1.782 4.476 -1.656) 5.094 3.909 ( 6.890 3.764 -0.980) 7.912 4.240 ( -4.518 -1.582 0.904) 4.872 4.415 ( -4.831 -1.327 -0.004) 5.010 4.458 ( -0.900 -4.540 -0.004) 4.628 4.573 ( 3.546 -10.374 0.445) 10.973 ======================= Grid point 268 (99/288) ======================= q-point: ( 0.64 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -2.048 8.517 -2.628) 9.145 1.492 ( -0.549 2.702 -1.677) 3.227 1.818 ( -4.351 10.649 0.342) 11.508 1.875 ( -2.160 2.778 0.604) 3.570 2.175 ( 4.349 0.596 0.147) 4.392 2.622 ( 0.280 -1.534 2.338) 2.810 3.041 ( -0.927 0.635 -2.155) 2.431 3.163 ( 4.685 -4.139 -2.243) 6.642 3.311 ( -3.793 -1.985 0.597) 4.323 3.774 ( -3.226 8.577 2.022) 9.383 4.048 ( 3.297 4.650 -1.064) 5.798 4.166 ( -3.557 -0.018 0.321) 3.572 4.305 ( -2.599 -2.558 -1.007) 3.783 4.457 ( 4.310 -5.397 0.009) 6.907 4.528 ( 2.466 -8.937 0.350) 9.277 ======================= Grid point 269 (100/288) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -5.519 7.831 -2.394) 9.875 1.481 ( -3.009 2.072 -1.399) 3.912 1.785 ( -6.461 4.337 0.247) 7.785 1.908 ( -1.453 6.302 0.549) 6.491 2.205 ( -0.763 -2.556 0.977) 2.841 2.606 ( 0.124 -1.705 1.744) 2.442 3.061 ( 1.878 2.112 -1.337) 3.126 3.175 ( 1.315 -5.044 -1.544) 5.437 3.289 ( 2.960 1.189 -0.084) 3.191 3.831 ( -1.393 8.151 3.826) 9.111 4.036 ( -6.581 0.452 -1.864) 6.855 4.154 ( 0.993 1.949 -0.634) 2.277 4.307 ( 3.531 1.391 -0.616) 3.845 4.469 ( 3.029 -7.176 -0.145) 7.790 4.507 ( 5.303 -6.332 0.178) 8.261 ======================= Grid point 270 (101/288) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -5.603 4.037 -0.590) 6.931 1.404 ( -7.752 0.089 -0.174) 7.755 1.692 ( -6.691 0.618 0.194) 6.723 1.934 ( -3.378 6.369 -0.327) 7.217 2.107 ( -4.472 -6.281 1.767) 7.910 2.611 ( 0.023 0.646 -0.461) 0.793 3.123 ( 3.031 1.030 0.120) 3.204 3.165 ( 3.498 -2.273 -1.066) 4.305 3.375 ( 2.378 3.751 0.218) 4.447 3.861 ( -3.681 2.944 -0.288) 4.722 3.909 ( -4.864 -1.825 -0.425) 5.213 4.215 ( 3.678 3.205 -0.438) 4.898 4.417 ( 3.529 3.566 0.312) 5.027 4.455 ( 3.930 -2.169 -0.195) 4.493 4.558 ( 7.844 -7.635 -0.019) 10.946 ======================= Grid point 271 (102/288) ======================= q-point: (-0.14 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -4.737 2.251 -0.057) 5.245 1.215 ( -10.286 -1.978 2.426) 10.752 1.581 ( -6.833 0.162 0.366) 6.844 1.896 ( -5.272 1.283 0.835) 5.489 1.988 ( -3.832 -2.441 -0.449) 4.566 2.575 ( -5.389 0.235 -1.490) 5.596 3.193 ( 3.884 1.701 -2.094) 4.729 3.227 ( 4.917 -1.979 1.705) 5.568 3.394 ( -3.318 0.335 0.478) 3.369 3.820 ( 0.021 2.036 -1.962) 2.828 3.837 ( -2.319 -2.181 -0.711) 3.262 4.326 ( 6.015 0.215 0.241) 6.023 4.456 ( 3.522 -0.344 0.251) 3.548 4.599 ( 5.924 1.768 -0.490) 6.201 4.622 ( 7.253 -1.416 -0.185) 7.393 ======================= Grid point 272 (103/288) ======================= q-point: (-0.07 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -14.168 7.364 3.863) 16.428 1.201 ( 1.880 -1.103 -0.629) 2.269 1.453 ( -9.163 1.808 1.509) 9.461 1.820 ( -3.037 -3.272 3.341) 5.576 1.898 ( -5.303 0.763 -3.158) 6.219 2.414 ( -12.316 -0.093 -1.706) 12.434 3.207 ( -2.628 -3.465 -2.308) 4.924 3.288 ( 4.953 -4.680 2.758) 7.351 3.378 ( 2.667 4.563 0.288) 5.293 3.781 ( 0.084 -3.525 -1.871) 3.992 3.897 ( 4.069 3.805 -0.641) 5.607 4.411 ( 6.177 -4.035 0.380) 7.388 4.532 ( 5.504 -2.893 -0.814) 6.271 4.669 ( 5.914 -1.913 -0.262) 6.221 4.774 ( 3.799 7.478 -2.148) 8.658 ======================= Grid point 278 (104/288) ======================= q-point: ( 0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 13.412 -1.654) 13.513 1.115 ( -0.000 9.727 -2.287) 9.992 1.450 ( -0.000 10.740 -0.213) 10.742 1.530 ( 0.000 1.832 1.001) 2.087 2.066 ( 0.000 4.205 2.136) 4.716 2.291 ( -0.000 7.770 1.414) 7.898 2.976 ( -0.000 0.346 -4.391) 4.404 3.257 ( 0.000 -4.435 4.268) 6.155 3.531 ( -0.000 -11.783 -3.718) 12.355 3.786 ( 0.000 -5.778 4.922) 7.590 4.005 ( -0.000 1.128 -1.370) 1.775 4.378 ( 0.000 -7.899 1.043) 7.967 4.447 ( -0.000 -2.254 -2.414) 3.302 4.746 ( 0.000 -6.712 0.462) 6.727 4.912 ( -0.000 3.390 -1.524) 3.717 ======================= Grid point 279 (105/288) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -2.845 9.923 0.273) 10.326 1.273 ( 3.188 2.348 -1.191) 4.135 1.484 ( -0.342 5.930 0.803) 5.994 1.664 ( 7.613 2.579 -0.163) 8.039 2.102 ( -1.527 5.285 0.651) 5.539 2.392 ( 2.277 8.092 0.355) 8.413 3.046 ( 8.678 -0.757 -4.310) 9.719 3.233 ( -0.441 -0.683 2.666) 2.787 3.378 ( -2.785 -10.568 -3.367) 11.436 3.743 ( 0.562 -6.173 2.950) 6.865 3.976 ( -4.755 2.851 -1.088) 5.650 4.309 ( 1.663 -9.303 0.986) 9.502 4.434 ( 1.528 -2.636 -1.198) 3.274 4.662 ( -2.700 -5.344 0.502) 6.008 4.892 ( -5.480 2.396 -0.734) 6.026 ======================= Grid point 280 (106/288) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 3.445 1.297 1.125) 3.849 1.310 ( 1.270 3.355 1.226) 3.792 1.573 ( 3.889 4.541 -0.303) 5.986 1.804 ( 6.856 0.780 -0.344) 6.909 2.122 ( -2.905 6.020 -0.812) 6.733 2.515 ( 2.877 6.451 -0.332) 7.071 3.138 ( 1.787 -2.937 -1.036) 3.591 3.229 ( -3.056 -6.973 -2.434) 7.993 3.296 ( 8.289 0.869 -0.548) 8.352 3.710 ( 1.263 -2.680 -0.147) 2.967 3.916 ( -5.518 4.843 -0.981) 7.407 4.259 ( 2.374 -8.048 1.103) 8.463 4.433 ( 2.155 -3.957 -0.131) 4.508 4.556 ( -4.349 -3.519 0.270) 5.601 4.768 ( -9.745 -0.360 0.166) 9.753 ======================= Grid point 281 (107/288) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 4.165 -1.036 -0.121) 4.294 1.412 ( 3.916 3.966 -0.032) 5.574 1.713 ( 5.768 6.521 0.996) 8.763 1.925 ( 7.523 -0.946 -0.217) 7.585 2.111 ( -5.113 6.097 -1.447) 8.087 2.600 ( 0.914 3.717 0.149) 3.831 3.091 ( -1.085 -4.361 -2.030) 4.931 3.127 ( -2.749 -2.543 -0.849) 3.840 3.399 ( 2.602 -4.415 0.862) 5.196 3.781 ( 6.576 5.301 -2.165) 8.720 3.900 ( -2.179 6.172 -0.771) 6.591 4.232 ( 1.684 -5.473 1.520) 5.924 4.422 ( 2.459 -7.117 -0.218) 7.533 4.456 ( -4.110 -0.592 0.273) 4.162 4.565 ( -11.179 -2.923 0.377) 11.561 ======================= Grid point 282 (108/288) ======================= q-point: ( 0.64 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 4.373 4.018 -1.922) 6.243 1.491 ( 1.965 1.701 -0.561) 2.659 1.872 ( 3.654 5.780 1.629) 7.030 2.030 ( 1.435 1.033 -0.962) 2.013 2.083 ( -0.054 3.905 -0.448) 3.931 2.622 ( -1.128 0.674 1.132) 1.734 3.046 ( 0.837 -1.431 -1.643) 2.334 3.078 ( -0.300 -1.563 -1.362) 2.095 3.324 ( -3.516 -6.283 1.189) 7.297 3.938 ( -2.118 9.628 0.638) 9.879 3.985 ( 8.376 4.940 -1.681) 9.868 4.210 ( -0.592 -1.839 1.412) 2.393 4.341 ( -4.341 -7.633 -0.472) 8.794 4.380 ( -2.810 -2.972 -0.288) 4.100 4.417 ( 0.079 -3.141 0.177) 3.147 ======================= Grid point 283 (109/288) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.138 6.534 -2.622) 7.042 1.508 ( -0.412 -0.805 0.236) 0.934 1.914 ( -3.548 0.812 0.510) 3.676 2.026 ( -3.237 8.761 -0.532) 9.355 2.158 ( 3.402 -2.591 0.086) 4.277 2.588 ( -1.057 -2.520 1.856) 3.304 3.062 ( 0.101 2.364 -1.975) 3.082 3.109 ( 4.309 0.344 -1.366) 4.533 3.211 ( -0.466 -6.295 1.657) 6.526 3.984 ( -2.893 7.712 1.470) 8.367 4.129 ( -0.994 2.412 -0.769) 2.720 4.150 ( -2.113 -0.777 0.534) 2.314 4.256 ( 2.377 -1.354 -0.976) 2.905 4.350 ( 1.950 -2.978 0.095) 3.561 4.394 ( 2.396 -4.992 -0.225) 5.542 ======================= Grid point 284 (110/288) ======================= q-point: (-0.21 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -7.205 1.353 -1.419) 7.467 1.489 ( -1.680 0.194 0.487) 1.760 1.821 ( -7.041 0.035 0.834) 7.090 2.046 ( -2.742 1.539 -0.238) 3.153 2.113 ( -2.991 -2.441 -0.572) 3.903 2.588 ( 2.133 -0.531 0.541) 2.263 3.098 ( 0.706 2.495 -1.190) 2.853 3.109 ( 0.983 -1.559 0.079) 1.845 3.288 ( 8.182 0.102 0.540) 8.200 3.963 ( -4.786 -4.970 -1.608) 7.085 4.003 ( -7.064 3.930 0.783) 8.122 4.186 ( 1.746 0.481 0.057) 1.812 4.347 ( 7.059 -0.196 -0.067) 7.062 4.391 ( 4.673 -0.323 -0.032) 4.684 4.405 ( 1.790 0.752 0.197) 1.952 ======================= Grid point 285 (111/288) ======================= q-point: (-0.14 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -6.090 -3.785 -0.053) 7.171 1.419 ( -7.604 1.052 1.599) 7.841 1.695 ( -6.688 -0.557 0.618) 6.740 1.937 ( -3.130 -7.792 -0.012) 8.397 2.077 ( -4.684 5.285 -1.801) 7.288 2.611 ( 0.084 -0.343 -0.451) 0.573 3.116 ( 3.014 -1.540 -0.722) 3.461 3.175 ( 3.070 3.496 0.131) 4.655 3.379 ( 1.964 -4.083 0.642) 4.576 3.826 ( -1.153 -3.419 -3.679) 5.153 3.922 ( -6.749 1.953 0.396) 7.037 4.223 ( 3.509 -2.711 0.618) 4.477 4.414 ( 2.929 -2.603 -0.019) 3.919 4.458 ( 4.803 1.279 0.106) 4.972 4.561 ( 7.434 7.713 0.386) 10.719 ======================= Grid point 286 (112/288) ======================= q-point: (-0.07 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.213 -2.923 0.014) 2.930 1.288 ( -9.530 3.848 2.620) 10.606 1.590 ( -5.768 0.233 0.626) 5.807 1.810 ( -2.812 -7.585 -0.447) 8.102 2.026 ( -6.062 4.289 -1.536) 7.582 2.562 ( -5.391 -0.319 -1.027) 5.497 3.137 ( 1.910 -6.128 -1.860) 6.683 3.246 ( -0.416 0.407 0.489) 0.760 3.317 ( 3.459 -4.301 -0.896) 5.592 3.822 ( -3.433 0.203 1.156) 3.628 3.868 ( 1.945 4.036 -2.662) 5.212 4.256 ( 4.981 -5.260 0.552) 7.265 4.437 ( 3.012 -2.799 -0.561) 4.150 4.560 ( 5.173 1.273 0.251) 5.334 4.762 ( 6.179 7.556 -0.266) 9.765 ======================= Grid point 293 (113/288) ======================= q-point: ( 0.43 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 0.039 -3.283) 3.284 1.260 ( -0.000 5.789 -1.200) 5.912 1.543 ( 0.000 -0.642 -0.092) 0.648 1.600 ( 0.000 5.007 1.345) 5.185 2.155 ( -0.000 3.188 -1.473) 3.512 2.464 ( 0.000 8.979 2.412) 9.297 2.946 ( -0.000 0.049 -6.652) 6.652 3.224 ( 0.000 -5.618 0.062) 5.618 3.309 ( -0.000 -2.629 -1.456) 3.005 3.681 ( 0.000 -6.667 4.056) 7.804 4.041 ( -0.000 2.414 -0.234) 2.425 4.205 ( 0.000 -8.840 0.652) 8.864 4.397 ( -0.000 -1.888 -0.987) 2.130 4.643 ( 0.000 -3.277 0.323) 3.293 4.957 ( -0.000 0.564 0.098) 0.572 ======================= Grid point 294 (114/288) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -1.269 -2.698 -2.335) 3.787 1.308 ( 1.258 1.550 -0.012) 1.997 1.542 ( 2.687 0.495 -0.457) 2.771 1.714 ( 5.136 3.355 0.352) 6.145 2.176 ( 0.384 1.878 -2.449) 3.110 2.563 ( 0.559 7.996 2.094) 8.284 3.013 ( 7.999 0.251 -5.264) 9.579 3.132 ( 0.339 -9.239 -2.574) 9.597 3.309 ( -2.948 3.820 0.845) 4.898 3.652 ( 2.535 -3.379 2.537) 4.928 4.029 ( -3.510 1.528 0.001) 3.828 4.142 ( 2.172 -7.195 0.581) 7.539 4.379 ( 0.199 -2.373 -0.190) 2.388 4.602 ( -2.764 -0.104 -0.110) 2.768 4.899 ( -5.886 -2.109 0.681) 6.289 ======================= Grid point 295 (115/288) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 3.309 -3.322 -0.597) 4.727 1.366 ( 4.083 1.025 0.375) 4.226 1.645 ( 7.205 2.540 -0.625) 7.665 1.822 ( 4.424 1.464 -0.017) 4.660 2.190 ( -0.357 1.688 -1.921) 2.582 2.644 ( 0.164 5.765 1.195) 5.890 3.036 ( 0.239 -5.736 -1.910) 6.051 3.155 ( 2.536 0.705 -1.819) 3.200 3.283 ( 1.919 -2.403 0.737) 3.162 3.728 ( 4.567 4.633 -1.312) 6.637 3.977 ( -1.609 -0.608 0.773) 1.886 4.139 ( 2.704 -3.111 0.970) 4.235 4.345 ( -0.334 -4.460 -0.072) 4.473 4.547 ( -4.985 2.445 -0.268) 5.559 4.727 ( -10.057 -3.835 0.778) 10.791 ======================= Grid point 296 (116/288) ======================= q-point: ( 0.64 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 8.187 -0.030 0.280) 8.191 1.454 ( 4.150 0.926 0.137) 4.255 1.822 ( 9.500 2.991 0.434) 9.969 1.898 ( 4.156 -0.958 -0.602) 4.307 2.184 ( -2.205 2.108 -0.764) 3.145 2.677 ( -1.922 2.813 -0.013) 3.407 2.999 ( 1.045 -2.822 -0.339) 3.028 3.113 ( -3.952 0.758 -0.107) 4.025 3.312 ( 0.626 -3.470 0.609) 3.578 3.872 ( 7.421 3.976 -2.952) 8.921 4.008 ( 3.275 3.110 1.200) 4.673 4.164 ( 2.144 -1.233 1.173) 2.737 4.280 ( -1.057 -5.571 -0.295) 5.678 4.465 ( -6.737 0.545 -0.129) 6.760 4.517 ( -9.569 -1.731 0.516) 9.738 ======================= Grid point 297 (117/288) ======================= q-point: (-0.29 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 7.814 1.253 0.908) 7.966 1.507 ( 0.929 0.007 0.076) 0.932 1.931 ( 1.472 -1.178 -0.538) 1.960 2.018 ( 9.446 0.729 0.091) 9.475 2.148 ( -3.756 0.638 0.499) 3.842 2.626 ( -4.273 -0.944 -0.903) 4.468 3.030 ( 3.861 0.654 0.646) 3.969 3.083 ( -0.734 1.439 0.585) 1.718 3.236 ( -5.150 -1.226 -0.473) 5.315 4.010 ( 4.576 0.530 -0.542) 4.638 4.111 ( 3.797 0.473 0.478) 3.856 4.179 ( 1.824 -3.205 -1.641) 4.037 4.221 ( -2.183 2.343 1.647) 3.602 4.360 ( -3.167 0.389 -0.435) 3.221 4.382 ( -5.711 -0.380 0.496) 5.745 ======================= Grid point 298 (118/288) ======================= q-point: (-0.21 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -0.559 -5.657 1.876) 5.987 1.499 ( 0.148 2.711 -0.778) 2.824 1.911 ( -2.276 -1.366 -0.040) 2.655 2.033 ( -4.302 -9.003 0.331) 9.984 2.152 ( 2.651 3.004 -0.416) 4.028 2.568 ( -0.690 0.753 -0.736) 1.259 3.088 ( 0.201 -0.384 1.091) 1.174 3.129 ( 2.891 -1.012 1.164) 3.277 3.185 ( 0.863 6.971 -1.502) 7.183 3.966 ( -4.398 -8.824 -0.716) 9.885 4.137 ( -1.216 -1.654 0.282) 2.073 4.147 ( -0.291 0.180 0.035) 0.344 4.263 ( 1.758 2.124 0.088) 2.759 4.354 ( 1.932 3.128 0.394) 3.697 4.393 ( 2.516 4.833 -0.183) 5.451 ======================= Grid point 299 (119/288) ======================= q-point: (-0.14 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -6.632 -7.289 0.092) 9.855 1.501 ( -2.431 -1.152 1.015) 2.876 1.793 ( -7.051 -4.992 1.234) 8.727 1.891 ( -1.083 -6.939 -1.458) 7.173 2.185 ( -1.966 3.167 -1.243) 3.930 2.593 ( 1.398 0.837 0.052) 1.630 3.070 ( 0.290 -1.987 -0.160) 2.014 3.189 ( 1.542 6.469 0.199) 6.653 3.296 ( 3.468 -1.414 0.669) 3.804 3.780 ( -2.558 -8.547 -2.474) 9.258 4.055 ( -6.001 0.173 0.613) 6.035 4.161 ( 1.446 -2.299 0.308) 2.733 4.313 ( 3.394 -0.907 0.170) 3.517 4.466 ( 2.031 6.918 -0.542) 7.230 4.510 ( 6.228 6.093 0.735) 8.744 ======================= Grid point 300 (120/288) ======================= q-point: (-0.07 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -3.702 -5.692 -0.457) 6.805 1.407 ( -4.271 -4.042 1.088) 5.980 1.663 ( -3.655 -2.924 -0.029) 4.680 1.799 ( -3.461 -4.104 -0.774) 5.424 2.151 ( -4.346 2.382 -1.675) 5.231 2.606 ( -0.696 0.128 0.478) 0.854 3.060 ( 0.844 -3.620 -0.916) 3.829 3.197 ( -2.410 -12.597 -1.402) 12.902 3.301 ( 1.400 8.488 0.713) 8.632 3.781 ( 4.841 0.962 -2.712) 5.631 3.955 ( -5.045 0.405 1.582) 5.303 4.155 ( 1.608 -3.942 0.226) 4.263 4.355 ( 3.000 -2.190 0.009) 3.714 4.544 ( 0.746 5.454 -0.610) 5.539 4.709 ( 7.845 6.212 0.834) 10.042 ======================= Grid point 308 (121/288) ======================= q-point: ( 0.50 0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 -4.108 -3.574) 5.445 1.310 ( -0.000 0.878 -0.922) 1.273 1.497 ( 0.000 -2.430 0.260) 2.444 1.715 ( -0.000 4.692 0.718) 4.747 2.169 ( -0.000 0.117 -2.388) 2.391 2.640 ( 0.000 6.279 2.211) 6.657 2.927 ( -0.000 1.546 -6.411) 6.594 3.040 ( 0.000 -7.383 -1.868) 7.615 3.413 ( -0.000 7.767 0.668) 7.795 3.578 ( 0.000 -5.290 4.428) 6.899 4.037 ( 0.000 -8.076 0.259) 8.080 4.083 ( -0.000 1.604 -0.190) 1.615 4.362 ( 0.000 -1.611 -0.055) 1.612 4.646 ( -0.000 3.964 -0.605) 4.010 4.918 ( 0.000 -4.726 0.984) 4.828 ======================= Grid point 309 (122/288) ======================= q-point: ( 0.57 0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.525 -2.203 -1.610) 2.779 1.319 ( 1.384 -0.016 -0.102) 1.388 1.537 ( 5.858 -0.074 -0.072) 5.858 1.780 ( 2.839 1.985 0.175) 3.469 2.179 ( 1.340 0.346 -1.293) 1.894 2.692 ( 0.176 3.208 0.570) 3.263 2.981 ( 0.132 -3.347 -0.392) 3.373 3.014 ( 8.663 1.598 -4.316) 9.810 3.364 ( -8.002 0.120 2.431) 8.364 3.671 ( 8.118 3.640 1.747) 9.067 3.947 ( -1.533 -6.721 0.145) 6.895 4.106 ( 1.202 0.954 -0.235) 1.552 4.334 ( -1.414 -1.705 -0.101) 2.218 4.666 ( -3.575 6.034 -0.819) 7.061 4.815 ( -5.431 -6.254 0.993) 8.343 ======================= Grid point 310 (123/288) ======================= q-point: (-0.36 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 4.628 0.457 0.854) 4.728 1.374 ( 4.807 -0.052 0.420) 4.826 1.669 ( 8.514 0.424 -0.337) 8.532 1.842 ( 3.153 -0.114 -0.053) 3.156 2.205 ( 0.715 0.841 0.080) 1.106 2.706 ( -0.142 -0.955 -1.495) 1.780 2.975 ( 0.465 1.098 1.395) 1.835 3.191 ( 6.639 3.221 -1.991) 7.642 3.232 ( -4.312 -2.785 2.744) 5.821 3.845 ( 1.012 6.582 -2.942) 7.280 3.887 ( 7.093 -6.408 2.867) 9.980 4.136 ( 1.503 -0.252 -0.357) 1.566 4.288 ( -2.281 0.117 0.253) 2.298 4.624 ( -8.228 4.230 -0.498) 9.265 4.637 ( -7.281 -4.456 0.537) 8.553 ======================= Grid point 311 (124/288) ======================= q-point: (-0.29 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 8.689 0.402 2.053) 8.937 1.458 ( 4.274 -0.764 0.614) 4.385 1.808 ( 7.785 -3.540 -1.299) 8.650 1.906 ( 5.212 1.234 0.453) 5.376 2.200 ( -2.201 -1.039 1.107) 2.674 2.659 ( -1.760 -3.215 -2.197) 4.273 3.017 ( 0.595 3.865 1.905) 4.350 3.131 ( -3.656 -0.237 1.917) 4.135 3.300 ( 0.232 2.852 -0.878) 2.993 3.894 ( 6.543 -1.211 -0.471) 6.671 3.999 ( 4.582 -3.870 0.460) 6.015 4.148 ( 1.354 0.482 -0.609) 1.561 4.290 ( -0.575 5.351 0.803) 5.441 4.466 ( -7.150 -0.621 0.044) 7.177 4.512 ( -9.086 1.387 -0.182) 9.193 ======================= Grid point 312 (125/288) ======================= q-point: (-0.21 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 5.380 -4.251 2.606) 7.335 1.495 ( 1.700 -1.242 -0.098) 2.108 1.843 ( 3.691 -6.039 -1.887) 7.325 2.041 ( 3.625 -0.659 0.448) 3.711 2.097 ( -2.549 -4.765 1.291) 5.556 2.602 ( -1.739 0.167 -1.311) 2.185 3.074 ( 1.666 2.227 1.870) 3.352 3.100 ( -0.783 0.831 1.250) 1.693 3.303 ( -3.722 6.752 -1.386) 7.834 3.940 ( -2.638 -9.140 0.952) 9.561 4.005 ( 7.506 -4.131 0.739) 8.599 4.192 ( -0.142 2.146 -0.857) 2.315 4.345 ( -4.031 6.712 0.179) 7.832 4.387 ( -2.966 2.694 0.470) 4.034 4.411 ( 0.412 3.324 -0.541) 3.393 ======================= Grid point 313 (126/288) ======================= q-point: (-0.14 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -2.469 -9.318 1.128) 9.705 1.506 ( 0.055 -2.382 -0.105) 2.385 1.803 ( -1.455 -9.412 -1.451) 9.634 1.881 ( -5.114 -3.969 1.267) 6.596 2.177 ( 4.112 -0.385 0.664) 4.183 2.597 ( -0.199 1.720 -0.916) 1.959 3.066 ( -1.460 -0.932 0.920) 1.961 3.187 ( 5.001 4.689 0.739) 6.895 3.301 ( -3.237 2.300 -0.739) 4.039 3.767 ( -5.344 -7.291 1.107) 9.107 4.057 ( 3.295 -4.899 0.083) 5.904 4.163 ( -2.948 0.130 -0.183) 2.957 4.313 ( -2.448 2.541 0.164) 3.532 4.462 ( 4.800 5.084 0.578) 7.016 4.517 ( 2.153 8.641 -0.915) 8.952 ======================= Grid point 314 (127/288) ======================= q-point: (-0.07 0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -4.613 -7.992 -0.000) 9.228 1.412 ( -4.052 -7.020 0.000) 8.105 1.674 ( -2.451 -4.246 0.000) 4.903 1.817 ( -1.606 -2.785 -0.000) 3.215 2.200 ( -0.495 -0.863 0.000) 0.995 2.611 ( 0.423 0.727 0.000) 0.841 3.033 ( -0.809 -1.404 -0.000) 1.620 3.149 ( -7.133 -12.357 -0.000) 14.268 3.346 ( 4.880 8.453 0.000) 9.761 3.727 ( 2.251 3.896 0.000) 4.499 4.006 ( -2.979 -5.160 0.000) 5.959 4.122 ( -0.969 -1.680 0.000) 1.940 4.314 ( 0.403 0.696 0.000) 0.804 4.598 ( 2.588 4.473 0.001) 5.168 4.644 ( 4.598 7.973 -0.001) 9.204 ======================= Grid point 324 (128/288) ======================= q-point: (-0.43 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.000 1.616 -0.761) 1.786 1.314 ( -0.000 0.264 -0.859) 0.898 1.476 ( 0.000 -0.002 1.434) 1.434 1.763 ( -0.000 -0.314 -0.342) 0.464 2.169 ( -0.000 0.995 -0.132) 1.003 2.700 ( -0.000 -1.169 -0.978) 1.524 2.944 ( -0.000 2.457 -3.686) 4.430 2.970 ( 0.000 1.155 1.513) 1.904 3.524 ( 0.000 -0.021 1.612) 1.612 3.531 ( 0.000 -1.454 4.563) 4.789 3.930 ( -0.000 -0.184 -1.047) 1.063 4.097 ( -0.000 -0.039 -0.584) 0.585 4.339 ( -0.000 -0.136 -0.445) 0.465 4.756 ( -0.000 2.510 -0.819) 2.641 4.805 ( 0.000 -2.683 0.651) 2.761 ======================= Grid point 325 (129/288) ======================= q-point: (-0.36 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -1.154 3.959 0.715) 4.185 1.318 ( 1.316 -0.023 -0.156) 1.325 1.547 ( 5.999 0.645 1.106) 6.134 1.775 ( 3.035 -2.384 -0.540) 3.897 2.196 ( 1.236 1.226 0.787) 1.911 2.669 ( 0.264 -4.458 -2.162) 4.962 3.004 ( 0.694 4.354 1.715) 4.731 3.044 ( 7.817 2.634 -0.460) 8.261 3.359 ( -8.338 -1.706 2.033) 8.750 3.683 ( 9.376 -4.669 3.291) 10.980 3.932 ( -2.516 6.498 -1.676) 7.167 4.104 ( 1.258 -0.836 -0.459) 1.579 4.331 ( -1.239 1.583 -0.402) 2.050 4.678 ( -3.687 -6.209 0.668) 7.252 4.799 ( -5.320 6.105 -1.023) 8.162 ======================= Grid point 326 (130/288) ======================= q-point: (-0.29 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 2.862 2.638 0.768) 3.967 1.364 ( 4.428 -1.696 0.094) 4.743 1.653 ( 6.121 -2.483 0.407) 6.618 1.822 ( 4.925 -1.042 0.032) 5.034 2.211 ( -0.548 -1.598 0.579) 1.786 2.620 ( 0.653 -4.830 -1.581) 5.124 3.070 ( 0.171 5.825 1.950) 6.145 3.192 ( -0.004 -0.983 2.923) 3.083 3.265 ( 3.137 3.320 -1.508) 4.810 3.764 ( 5.657 -5.171 3.295) 8.343 3.954 ( -1.198 2.305 -2.151) 3.373 4.132 ( 1.979 2.508 0.223) 3.202 4.345 ( -0.046 4.333 0.032) 4.333 4.552 ( -5.277 -2.856 0.354) 6.010 4.715 ( -9.780 3.980 -0.808) 10.590 ======================= Grid point 327 (131/288) ======================= q-point: (-0.21 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 5.361 -0.883 0.431) 5.450 1.409 ( 4.383 -5.213 -0.464) 6.827 1.700 ( 4.577 -5.942 -0.740) 7.536 1.928 ( 7.116 0.436 0.345) 7.138 2.122 ( -4.656 -6.829 -0.121) 8.266 2.602 ( 0.952 -1.584 0.502) 1.915 3.116 ( -1.030 3.215 1.096) 3.549 3.146 ( -2.957 3.025 1.443) 4.469 3.384 ( 2.085 4.306 -0.910) 4.870 3.823 ( 5.631 -5.124 3.294) 8.295 3.910 ( -0.875 -4.480 0.232) 4.571 4.215 ( 1.495 5.472 -0.559) 5.700 4.422 ( 2.327 6.267 -0.245) 6.690 4.454 ( -4.254 1.060 -0.010) 4.384 4.560 ( -10.853 2.987 -0.273) 11.260 ======================= Grid point 328 (132/288) ======================= q-point: (-0.14 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.420 -6.591 0.318) 6.612 1.431 ( 4.668 -5.447 -1.446) 7.318 1.701 ( 2.983 -6.399 -0.952) 7.124 1.935 ( -6.310 -6.804 0.363) 9.286 2.066 ( 6.982 -1.363 1.072) 7.194 2.607 ( 0.290 -0.488 0.642) 0.857 3.110 ( -2.921 1.798 0.973) 3.565 3.173 ( 1.760 4.632 0.573) 4.988 3.385 ( -4.748 -0.735 -0.890) 4.886 3.798 ( -2.415 -2.949 3.683) 5.300 3.922 ( 5.651 -4.723 0.490) 7.381 4.228 ( -4.115 1.703 -0.701) 4.508 4.415 ( -3.694 1.177 -0.054) 3.877 4.458 ( -1.548 4.850 -0.018) 5.091 4.564 ( 3.214 10.192 -0.571) 10.701 ======================= Grid point 339 (133/288) ======================= q-point: (-0.36 -0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 5.572 1.627) 5.805 1.314 ( -0.000 -0.168 -0.468) 0.497 1.505 ( 0.000 1.926 1.256) 2.299 1.701 ( 0.000 -5.162 -1.032) 5.265 2.197 ( 0.000 0.582 1.003) 1.160 2.604 ( -0.000 -6.727 -2.034) 7.027 2.981 ( -0.000 2.081 -0.092) 2.083 3.078 ( 0.000 7.569 2.387) 7.937 3.417 ( 0.000 -8.468 1.298) 8.567 3.566 ( 0.000 2.704 3.200) 4.190 4.032 ( -0.000 8.427 -0.161) 8.429 4.077 ( -0.000 -1.530 -0.983) 1.819 4.357 ( -0.000 2.032 -0.572) 2.111 4.655 ( 0.000 -4.458 0.578) 4.495 4.902 ( -0.000 5.012 -1.111) 5.134 ======================= Grid point 340 (134/288) ======================= q-point: (-0.29 -0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -3.121 2.787 0.944) 4.289 1.302 ( 0.302 -1.947 -0.589) 2.056 1.553 ( 3.105 -1.509 0.919) 3.573 1.708 ( 6.053 -2.761 -0.517) 6.673 2.193 ( -0.078 -3.123 -0.680) 3.197 2.540 ( 1.499 -6.718 -0.440) 6.897 3.065 ( 6.105 1.545 1.009) 6.378 3.169 ( 1.364 7.342 1.289) 7.578 3.308 ( -3.831 -2.455 1.364) 4.751 3.652 ( 4.445 1.016 2.741) 5.320 4.018 ( -3.658 -0.353 -1.432) 3.944 4.141 ( 1.958 6.621 0.374) 6.915 4.380 ( 0.161 3.209 0.087) 3.214 4.604 ( -2.830 -0.603 0.195) 2.900 4.888 ( -5.828 2.863 -0.684) 6.529 ======================= Grid point 341 (135/288) ======================= q-point: (-0.21 -0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 1.765 -2.523 -0.399) 3.105 1.282 ( 1.445 -4.884 -2.210) 5.552 1.578 ( 3.528 -4.885 0.228) 6.030 1.810 ( 6.718 -0.930 0.431) 6.796 2.111 ( -2.540 -7.212 -2.289) 7.981 2.535 ( 3.742 -4.583 2.045) 6.260 3.149 ( 0.772 2.050 0.526) 2.252 3.262 ( -3.867 4.794 0.983) 6.237 3.300 ( 7.861 1.471 0.391) 8.007 3.736 ( 3.367 0.800 3.119) 4.659 3.923 ( -4.710 -2.987 -0.274) 5.584 4.249 ( 2.013 7.840 -0.202) 8.097 4.436 ( 1.627 4.133 0.365) 4.457 4.553 ( -4.189 3.408 -0.021) 5.401 4.767 ( -9.816 1.357 -0.000) 9.909 ======================= Grid point 342 (136/288) ======================= q-point: (-0.14 -0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 4.480 -2.984 -1.419) 5.566 1.235 ( 3.084 -9.091 -2.722) 9.979 1.585 ( 3.619 -5.626 -0.484) 6.707 1.905 ( 5.098 -2.917 -1.368) 6.030 1.983 ( -2.517 -5.728 0.694) 6.295 2.559 ( 3.229 -4.736 2.487) 6.248 3.180 ( -0.388 3.547 1.434) 3.846 3.236 ( -4.524 4.046 -0.563) 6.095 3.399 ( 2.202 -2.734 -0.812) 3.603 3.801 ( 1.687 2.010 2.904) 3.914 3.828 ( -0.907 -3.840 1.618) 4.264 4.329 ( -2.663 5.409 -0.510) 6.051 4.459 ( -2.256 2.633 -0.483) 3.501 4.595 ( -0.639 6.498 0.767) 6.574 4.620 ( -5.053 4.596 0.184) 6.833 ======================= Grid point 354 (137/288) ======================= q-point: (-0.29 -0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 -0.015 2.394) 2.394 1.276 ( 0.000 -4.822 0.840) 4.895 1.539 ( -0.000 0.212 -0.567) 0.605 1.579 ( 0.000 -5.126 -1.234) 5.272 2.146 ( -0.000 -5.777 -2.798) 6.419 2.448 ( 0.000 -7.945 0.573) 7.966 3.021 ( 0.000 1.222 2.347) 2.646 3.204 ( -0.000 0.790 -1.668) 1.846 3.360 ( 0.000 6.277 4.108) 7.502 3.650 ( -0.000 4.205 0.507) 4.236 4.035 ( -0.000 -1.745 -0.975) 1.999 4.202 ( -0.000 8.171 0.072) 8.172 4.411 ( 0.000 3.325 0.931) 3.453 4.639 ( -0.000 2.725 -0.152) 2.730 4.957 ( -0.000 0.820 0.115) 0.828 ======================= Grid point 355 (138/288) ======================= q-point: (-0.21 -0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -4.993 -11.302 2.210) 12.551 1.270 ( -0.213 -0.466 -1.519) 1.603 1.475 ( 0.773 -6.477 -0.225) 6.526 1.668 ( 8.216 -2.260 0.389) 8.530 2.063 ( -1.133 -6.540 -4.201) 7.855 2.403 ( 3.839 -8.290 1.522) 9.262 3.099 ( 6.490 0.885 2.231) 6.919 3.205 ( 0.694 -0.160 -0.666) 0.975 3.421 ( -3.968 9.153 1.813) 10.139 3.717 ( 2.577 4.038 -0.306) 4.800 3.983 ( -3.994 -1.307 -0.121) 4.205 4.300 ( 1.700 8.853 -0.215) 9.017 4.456 ( 0.800 3.653 1.594) 4.065 4.657 ( -2.574 5.327 -0.237) 5.921 4.907 ( -5.630 -0.808 1.178) 5.809 ======================= Grid point 356 (139/288) ======================= q-point: (-0.14 -0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 4.404 -14.272 -0.797) 14.958 1.241 ( -2.403 0.370 -2.418) 3.429 1.440 ( 4.656 -9.374 -0.318) 10.471 1.776 ( 6.583 -2.341 0.626) 7.015 1.968 ( -2.055 -5.252 -2.727) 6.264 2.407 ( 6.082 -9.909 2.124) 11.819 3.215 ( -0.043 2.204 1.169) 2.495 3.250 ( 8.662 -0.755 -0.010) 8.695 3.395 ( -6.907 4.428 -1.077) 8.275 3.809 ( 2.454 5.274 -0.216) 5.821 3.880 ( -6.260 -1.238 1.987) 6.683 4.412 ( 0.052 7.569 -0.403) 7.579 4.525 ( 1.148 5.591 1.146) 5.821 4.665 ( -2.322 6.443 0.530) 6.869 4.774 ( -8.142 -0.741 1.892) 8.392 ======================= Grid point 369 (140/288) ======================= q-point: (-0.21 -0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 -12.829 2.515) 13.073 1.159 ( 0.000 -9.958 3.090) 10.426 1.466 ( 0.000 -7.978 1.979) 8.220 1.514 ( -0.000 -1.432 -1.096) 1.803 2.005 ( -0.000 -4.615 -5.524) 7.198 2.276 ( 0.000 -9.657 -0.544) 9.672 3.040 ( 0.000 -1.269 3.552) 3.772 3.217 ( -0.000 3.260 -0.524) 3.302 3.572 ( -0.000 10.659 1.013) 10.707 3.720 ( -0.000 3.357 -3.382) 4.765 4.017 ( 0.000 0.504 0.217) 0.549 4.371 ( -0.000 9.072 -0.168) 9.074 4.488 ( 0.000 2.937 2.797) 4.056 4.741 ( -0.000 7.115 -0.342) 7.123 4.945 ( 0.000 -2.349 2.595) 3.500 ======================= Grid point 370 (141/288) ======================= q-point: (-0.14 -0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -7.156 -16.869 2.349) 18.474 1.186 ( 8.199 -9.848 0.352) 12.819 1.314 ( -4.032 -7.885 2.485) 9.198 1.614 ( 9.193 -3.424 2.103) 10.033 1.937 ( -1.203 -4.694 -5.547) 7.366 2.208 ( 3.727 -10.495 -0.720) 11.161 3.082 ( 5.963 -4.154 2.121) 7.570 3.266 ( 0.400 6.530 0.760) 6.586 3.574 ( -7.917 5.782 -2.575) 10.136 3.808 ( 4.137 6.273 -2.936) 8.068 3.987 ( -4.780 1.290 1.620) 5.210 4.479 ( 0.920 7.474 -0.848) 7.578 4.539 ( 2.708 4.077 4.718) 6.798 4.793 ( -2.999 8.153 -0.333) 8.693 4.879 ( -5.061 -2.899 3.583) 6.845 ======================= Grid point 384 (142/288) ======================= q-point: (-0.14 -0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 -16.072 3.767) 16.508 0.898 ( 0.000 -16.635 3.825) 17.069 1.276 ( 0.000 -13.300 8.414) 15.738 1.478 ( -0.000 -2.165 -0.949) 2.363 1.872 ( -0.000 -8.372 -6.714) 10.732 2.094 ( -0.000 -5.400 -2.379) 5.900 2.987 ( 0.000 -6.147 3.763) 7.207 3.341 ( -0.000 9.091 0.477) 9.103 3.758 ( -0.000 8.049 -1.892) 8.268 3.768 ( -0.000 4.447 -5.924) 7.407 4.056 ( 0.000 2.530 1.610) 2.999 4.524 ( -0.000 3.045 -1.317) 3.318 4.563 ( 0.000 4.528 7.810) 9.028 4.898 ( 0.000 -0.469 5.031) 5.053 4.915 ( -0.000 6.975 -0.809) 7.022 ======================= Grid point 431 (143/288) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 0.000 -0.000 14.737) 14.737 0.244 ( 0.000 -0.000 14.737) 14.737 0.266 ( 0.000 -0.000 18.731) 18.731 1.260 ( -0.000 0.000 -1.396) 1.396 1.260 ( -0.000 0.000 -1.396) 1.396 2.092 ( -0.000 0.000 -2.285) 2.285 2.705 ( 0.000 -0.000 10.083) 10.083 2.705 ( 0.000 -0.000 10.083) 10.083 4.002 ( 0.000 0.000 -0.164) 0.164 4.002 ( -0.000 -0.000 -0.164) 0.164 4.150 ( -0.000 0.000 -0.421) 0.421 4.150 ( -0.000 0.000 -0.421) 0.421 4.462 ( 0.000 -0.000 17.838) 17.838 4.849 ( 0.000 -0.000 7.314) 7.314 5.357 ( 0.000 -0.000 0.576) 0.576 ======================= Grid point 432 (144/288) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 15.615 9.015 1.186) 18.070 0.426 ( 7.146 4.126 9.516) 12.596 0.578 ( 15.573 8.991 8.673) 19.964 1.286 ( 3.267 1.886 -1.931) 4.237 1.375 ( 7.977 4.605 0.540) 9.227 2.064 ( -1.099 -0.635 -2.297) 2.624 2.825 ( 6.075 3.508 11.274) 13.279 3.303 ( 31.456 18.161 -32.884) 48.997 3.907 ( -5.411 -3.124 -1.718) 6.479 4.020 ( -8.578 -4.953 2.955) 10.337 4.040 ( 2.283 1.318 -2.020) 3.321 4.164 ( -0.318 -0.184 0.129) 0.390 4.564 ( 3.566 2.059 10.676) 11.442 4.860 ( -0.832 -0.481 8.331) 8.387 5.294 ( -5.536 -3.196 1.113) 6.489 ======================= Grid point 433 (145/288) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 10.135 5.851 3.238) 12.142 0.694 ( 14.586 8.421 3.379) 17.179 1.006 ( 19.598 11.315 -2.357) 22.753 1.375 ( 4.179 2.413 -1.131) 4.956 1.583 ( 9.050 5.225 2.204) 10.680 2.037 ( -0.713 -0.412 -0.423) 0.926 3.006 ( 6.301 3.638 8.344) 11.071 3.606 ( -0.239 -0.138 -7.568) 7.573 3.768 ( -5.486 -3.167 -1.072) 6.425 3.831 ( -7.145 -4.125 0.824) 8.291 4.134 ( -2.260 -1.305 -0.260) 2.622 4.174 ( 11.337 6.545 -17.280) 21.679 4.629 ( 0.325 0.188 3.114) 3.137 4.855 ( -1.155 -0.667 6.902) 7.029 5.121 ( -9.316 -5.379 1.689) 10.889 ======================= Grid point 434 (146/288) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 11.509 6.645 -0.272) 13.292 1.015 ( 12.196 7.041 2.570) 14.315 1.386 ( 12.090 6.980 -5.103) 14.864 1.454 ( 2.690 1.553 -0.041) 3.107 1.781 ( 7.344 4.240 3.876) 9.324 2.062 ( 4.037 2.331 1.221) 4.819 3.090 ( -1.061 -0.613 0.502) 1.324 3.457 ( -8.564 -4.944 4.127) 10.715 3.676 ( -7.147 -4.126 -1.559) 8.399 3.705 ( 0.848 0.490 3.321) 3.462 4.064 ( -3.485 -2.012 -0.966) 4.139 4.355 ( 5.383 3.108 -10.447) 12.157 4.598 ( -3.178 -1.835 0.170) 3.673 4.835 ( -2.486 -1.435 -0.602) 2.933 4.921 ( -6.012 -3.471 2.944) 7.541 ======================= Grid point 435 (147/288) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 8.630 4.983 -1.584) 10.091 1.226 ( 4.431 2.558 -1.300) 5.279 1.507 ( 2.342 1.352 1.041) 2.898 1.512 ( 1.643 0.949 -0.958) 2.126 1.933 ( 4.775 2.757 4.168) 6.912 2.254 ( 11.254 6.497 0.080) 12.995 2.984 ( -6.144 -3.547 -4.582) 8.445 3.310 ( -4.346 -2.509 2.281) 5.513 3.489 ( -8.215 -4.743 -2.000) 9.694 3.799 ( 4.679 2.702 5.876) 7.983 3.978 ( -3.274 -1.890 -2.156) 4.352 4.345 ( -4.127 -2.383 -0.027) 4.766 4.490 ( -5.442 -3.142 -2.457) 6.747 4.727 ( -4.458 -2.574 0.658) 5.189 4.912 ( 2.132 1.231 -1.611) 2.942 ======================= Grid point 436 (148/288) ======================= q-point: ( 0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -5.839 -3.371 -3.037) 7.395 1.256 ( 1.959 1.131 -1.092) 2.512 1.548 ( 1.521 0.878 0.561) 1.844 1.594 ( 4.864 2.808 1.384) 5.784 2.036 ( 3.737 2.158 1.752) 4.657 2.498 ( 8.695 5.020 0.548) 10.056 2.840 ( -4.608 -2.660 -4.270) 6.822 3.214 ( -6.767 -3.907 0.139) 7.815 3.371 ( 1.429 0.825 -2.377) 2.894 3.850 ( -2.373 -1.370 1.416) 3.085 3.964 ( 3.272 1.889 0.197) 3.783 4.216 ( -6.948 -4.012 1.015) 8.087 4.379 ( -2.922 -1.687 -1.789) 3.820 4.645 ( -2.587 -1.493 0.192) 2.993 4.944 ( 0.130 0.075 0.196) 0.247 ======================= Grid point 437 (149/288) ======================= q-point: ( 0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -5.024 -2.901 -0.747) 5.849 1.263 ( -0.381 -0.220 0.427) 0.613 1.572 ( 0.658 0.380 -1.751) 1.908 1.703 ( 3.515 2.029 1.063) 4.195 2.113 ( 2.729 1.576 -0.165) 3.156 2.637 ( 3.027 1.748 1.811) 3.937 2.769 ( -0.815 -0.471 -1.023) 1.390 3.056 ( -5.241 -3.026 -0.777) 6.101 3.496 ( 8.210 4.740 -2.319) 9.760 3.783 ( -2.542 -1.467 -2.354) 3.762 4.032 ( -8.712 -5.030 -0.354) 10.066 4.038 ( 2.191 1.265 1.144) 2.777 4.342 ( -0.862 -0.498 0.051) 0.997 4.634 ( 2.053 1.186 -0.298) 2.390 4.908 ( -3.402 -1.964 1.513) 4.210 ======================= Grid point 438 (150/288) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 2.605 1.504 2.809) 4.116 1.263 ( 0.415 0.240 1.519) 1.593 1.571 ( -0.200 -0.116 -3.162) 3.170 1.742 ( -0.479 -0.277 0.680) 0.877 2.163 ( 1.599 0.923 0.206) 1.858 2.654 ( -1.506 -0.869 1.422) 2.246 2.796 ( 2.660 1.536 3.196) 4.432 3.004 ( 0.955 0.551 0.300) 1.143 3.634 ( -0.341 -0.197 -3.749) 3.769 3.731 ( -1.135 -0.656 -4.799) 4.975 3.886 ( 0.428 0.247 0.564) 0.750 4.065 ( -0.046 -0.026 0.937) 0.938 4.328 ( -0.079 -0.046 -0.076) 0.119 4.709 ( 1.829 1.056 1.553) 2.621 4.823 ( -1.965 -1.135 -0.044) 2.269 ======================= Grid point 439 (151/288) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 6.628 3.827 3.831) 8.559 1.286 ( 0.901 0.520 1.568) 1.881 1.551 ( -0.759 -0.438 -2.401) 2.556 1.685 ( -4.337 -2.504 0.183) 5.011 2.173 ( -1.679 -0.969 2.773) 3.383 2.592 ( -3.753 -2.167 -0.783) 4.403 2.893 ( 4.397 2.539 5.692) 7.627 3.086 ( 5.308 3.065 1.251) 6.256 3.481 ( -7.437 -4.294 -3.265) 9.187 3.707 ( 0.159 0.092 -6.617) 6.620 4.035 ( 8.202 4.736 -0.244) 9.474 4.046 ( -1.583 -0.914 1.371) 2.285 4.349 ( 2.040 1.178 0.123) 2.359 4.655 ( -3.252 -1.877 0.706) 3.820 4.885 ( 4.206 2.428 0.194) 4.860 ======================= Grid point 440 (152/288) ======================= q-point: (-0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 1.963 1.133 0.304) 2.286 1.282 ( -2.680 -1.547 0.164) 3.098 1.530 ( -0.822 -0.475 0.404) 1.032 1.568 ( -4.733 -2.732 0.156) 5.467 2.086 ( -6.183 -3.570 4.400) 8.386 2.470 ( -6.895 -3.981 -1.763) 8.155 3.006 ( 3.843 2.218 3.982) 5.962 3.192 ( 1.941 1.121 -0.248) 2.255 3.405 ( 3.508 2.025 -1.427) 4.294 3.698 ( 0.297 0.171 -5.341) 5.352 4.014 ( -1.119 -0.646 1.779) 2.199 4.203 ( 6.637 3.832 0.002) 7.663 4.421 ( 3.945 2.278 -0.129) 4.557 4.639 ( 2.036 1.175 -0.041) 2.351 4.957 ( 1.715 0.990 0.231) 1.994 ======================= Grid point 441 (153/288) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -10.576 -6.106 -2.280) 12.423 1.181 ( -8.381 -4.839 -2.804) 10.076 1.483 ( -4.576 -2.642 -2.524) 5.856 1.506 ( -1.234 -0.713 0.873) 1.672 1.962 ( -4.540 -2.621 5.511) 7.607 2.273 ( -9.379 -5.415 0.461) 10.840 3.060 ( -0.034 -0.020 -1.608) 1.608 3.222 ( 2.711 1.565 -1.664) 3.544 3.572 ( 8.561 4.943 1.209) 9.959 3.702 ( 0.976 0.564 1.277) 1.703 4.016 ( 1.097 0.634 0.313) 1.305 4.369 ( 7.873 4.546 0.455) 9.102 4.507 ( 3.335 1.925 -2.182) 4.426 4.738 ( 6.099 3.521 0.664) 7.073 4.962 ( -1.180 -0.681 -1.442) 1.983 ======================= Grid point 446 (154/288) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 3.600 8.642) 9.362 0.271 ( 0.000 5.109 11.536) 12.617 0.645 ( 0.000 13.293 3.629) 13.779 1.322 ( -0.000 4.904 -0.663) 4.949 1.368 ( -0.000 12.601 1.058) 12.645 2.067 ( -0.000 -0.178 -2.084) 2.092 2.771 ( 0.000 2.878 9.514) 9.939 3.280 ( -0.000 32.732 -20.071) 38.395 3.903 ( -0.000 -5.190 -1.911) 5.530 4.019 ( 0.000 -1.753 3.152) 3.607 4.101 ( -0.000 -2.115 -3.043) 3.705 4.134 ( 0.000 -1.417 2.164) 2.587 4.584 ( 0.000 2.224 10.745) 10.973 4.883 ( 0.000 -1.129 9.524) 9.591 5.299 ( 0.000 -6.209 1.802) 6.465 ======================= Grid point 447 (155/288) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 11.512 -0.917 11.470) 16.277 0.578 ( 15.283 13.794 -2.346) 20.721 0.839 ( 9.163 10.897 -3.211) 14.595 1.408 ( 3.003 7.767 -0.774) 8.363 1.546 ( 3.331 12.603 3.476) 13.491 2.055 ( -1.049 0.835 -0.717) 1.520 2.922 ( 8.710 2.683 8.444) 12.425 3.531 ( 4.847 7.596 -13.778) 16.463 3.798 ( -6.342 -5.084 1.848) 8.336 3.993 ( -7.626 0.271 -1.821) 7.845 4.053 ( 5.107 1.063 -3.102) 6.069 4.148 ( 0.795 2.108 -3.037) 3.781 4.628 ( 0.788 -0.120 4.602) 4.671 4.881 ( -1.050 -2.073 8.491) 8.803 5.184 ( -5.170 -8.423 2.359) 10.161 ======================= Grid point 448 (156/288) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 15.223 0.619 6.284) 16.481 0.925 ( 10.242 11.826 -1.622) 15.729 1.140 ( 14.697 5.824 -5.206) 16.644 1.555 ( 2.364 11.592 -2.255) 12.044 1.728 ( 4.493 7.835 4.739) 10.199 2.060 ( 0.346 2.949 1.472) 3.314 3.095 ( 4.153 2.913 4.584) 6.837 3.533 ( -0.399 -5.232 -3.293) 6.194 3.609 ( -7.029 -8.369 6.191) 12.561 3.851 ( -8.365 0.431 -1.160) 8.456 4.063 ( -0.479 -4.845 -0.502) 4.895 4.297 ( 6.512 11.748 -11.379) 17.604 4.618 ( -1.375 -2.340 0.816) 2.834 4.847 ( -1.608 -3.056 3.885) 5.198 4.986 ( -7.333 -8.989 2.822) 11.939 ======================= Grid point 449 (157/288) ======================= q-point: ( 0.43 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 14.579 2.972 2.202) 15.041 1.146 ( 5.317 4.574 -1.700) 7.217 1.376 ( 8.848 2.630 -0.443) 9.242 1.662 ( -3.235 10.704 -3.159) 11.620 1.875 ( 5.325 2.229 5.119) 7.715 2.178 ( 6.625 8.606 0.742) 10.886 3.098 ( -6.676 2.851 -1.648) 7.445 3.384 ( -7.519 -4.155 2.173) 8.862 3.518 ( -0.622 -7.987 0.773) 8.048 3.761 ( 0.185 0.204 2.403) 2.418 3.986 ( -2.045 -4.902 -1.488) 5.516 4.413 ( -2.455 4.726 -2.698) 5.969 4.540 ( -4.159 -3.430 -1.011) 5.485 4.766 ( -4.139 -4.564 -0.063) 6.162 4.852 ( 1.709 -4.867 0.656) 5.200 ======================= Grid point 450 (158/288) ======================= q-point: ( 0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.804 -3.033 -0.596) 3.194 1.217 ( 7.705 4.482 -0.287) 8.918 1.517 ( 4.096 3.119 0.474) 5.171 1.663 ( -4.867 7.581 -0.509) 9.024 1.991 ( 4.812 1.515 3.421) 6.095 2.408 ( 8.430 7.746 -0.517) 11.460 2.981 ( -9.516 5.557 -2.931) 11.403 3.274 ( -2.932 -2.002 0.516) 3.588 3.369 ( -5.187 -5.679 -2.185) 7.996 3.843 ( 4.051 -0.746 3.817) 5.616 3.907 ( 0.517 -3.698 -2.539) 4.516 4.314 ( -7.813 -2.230 1.576) 8.277 4.431 ( -4.718 -0.772 -2.054) 5.204 4.662 ( -2.751 -4.413 0.586) 5.233 4.883 ( 4.518 -3.559 -0.590) 5.782 ======================= Grid point 451 (159/288) ======================= q-point: ( 0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -4.580 -2.177 0.033) 5.071 1.307 ( -1.350 4.020 -0.766) 4.309 1.578 ( 0.100 2.414 -1.310) 2.748 1.697 ( 1.145 5.549 1.148) 5.781 2.087 ( 3.183 2.483 1.171) 4.203 2.582 ( 5.190 2.891 0.614) 5.972 2.899 ( -7.351 9.145 -1.141) 11.789 3.134 ( -7.729 -3.179 -1.164) 8.438 3.363 ( 6.961 -1.374 -2.031) 7.380 3.802 ( -1.948 -2.632 -2.882) 4.362 3.974 ( 4.393 -1.242 2.097) 5.024 4.157 ( -7.790 -1.505 0.018) 7.934 4.363 ( -2.434 -0.041 -0.216) 2.444 4.600 ( 0.630 -2.831 -0.229) 2.910 4.891 ( 1.254 -5.754 1.168) 6.003 ======================= Grid point 452 (160/288) ======================= q-point: ( 0.64 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -2.306 2.484 0.692) 3.460 1.302 ( -2.436 3.580 0.675) 4.383 1.587 ( -0.987 2.536 -2.590) 3.757 1.765 ( 0.096 3.326 1.027) 3.482 2.155 ( 1.606 2.614 0.018) 3.068 2.650 ( 1.027 -0.336 2.267) 2.512 2.900 ( -4.929 11.370 1.458) 12.478 3.015 ( -2.395 -0.629 -0.954) 2.654 3.472 ( 7.737 -5.822 -3.223) 10.205 3.775 ( 2.083 1.506 -2.883) 3.862 3.933 ( -7.135 -2.403 0.066) 7.529 4.085 ( -0.893 2.091 0.529) 2.335 4.328 ( -0.869 -1.075 -0.129) 1.388 4.643 ( 5.477 -0.452 0.453) 5.514 4.820 ( -1.690 -7.246 0.953) 7.501 ======================= Grid point 453 (161/288) ======================= q-point: (-0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 3.093 2.775 2.050) 4.634 1.311 ( -1.003 3.374 0.571) 3.566 1.586 ( -1.833 3.300 -2.150) 4.344 1.759 ( -3.797 1.624 0.757) 4.199 2.193 ( -0.099 1.349 1.082) 1.732 2.627 ( -2.483 -1.856 1.208) 3.327 2.954 ( -1.916 10.018 3.724) 10.858 3.045 ( 3.262 3.811 0.509) 5.042 3.446 ( 0.696 -10.047 -4.260) 10.936 3.790 ( -7.466 3.042 -4.072) 9.032 3.899 ( 8.358 1.194 0.278) 8.447 4.090 ( -1.017 2.029 0.537) 2.332 4.327 ( 1.519 0.293 -0.209) 1.561 4.673 ( -2.255 -5.127 1.294) 5.748 4.788 ( 6.646 -2.391 -0.174) 7.065 ======================= Grid point 454 (162/288) ======================= q-point: (-0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 5.404 -1.194 2.351) 6.013 1.303 ( -2.670 -0.832 -0.849) 2.923 1.568 ( -3.518 1.534 -1.015) 3.970 1.697 ( -5.463 4.379 0.881) 7.057 2.156 ( -4.472 -2.782 3.628) 6.395 2.550 ( -4.910 -0.875 -1.346) 5.166 3.041 ( -0.083 7.908 3.731) 8.745 3.166 ( 3.877 4.405 0.992) 5.952 3.349 ( 0.819 -5.187 -3.202) 6.150 3.721 ( -3.009 3.235 -5.636) 7.162 3.990 ( 2.221 -3.540 2.063) 4.660 4.148 ( 4.370 4.999 -0.471) 6.656 4.383 ( 3.188 2.278 -0.147) 3.921 4.606 ( 0.735 -2.877 -0.016) 2.970 4.879 ( 5.897 -3.250 0.423) 6.747 ======================= Grid point 455 (163/288) ======================= q-point: (-0.14 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -7.025 -10.395 -2.989) 12.898 1.255 ( 1.230 -1.358 2.379) 3.003 1.476 ( -6.325 -2.305 -0.280) 6.738 1.671 ( -5.589 6.735 -0.400) 8.760 2.029 ( -5.579 -4.134 4.630) 8.346 2.414 ( -9.779 -0.725 -1.419) 9.908 3.108 ( -1.422 6.334 -0.052) 6.492 3.205 ( -0.123 0.825 -0.821) 1.170 3.430 ( 9.093 0.198 -0.496) 9.108 3.720 ( 0.266 3.544 -1.080) 3.714 3.980 ( 1.408 -3.435 0.723) 3.782 4.299 ( 6.678 5.822 0.160) 8.861 4.467 ( 3.374 2.648 -1.307) 4.484 4.655 ( 5.777 0.487 0.178) 5.800 4.915 ( 2.906 -4.925 -0.773) 5.771 ======================= Grid point 461 (164/288) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 13.504 1.173) 13.555 0.520 ( -0.000 14.690 3.321) 15.061 0.875 ( -0.000 12.800 -4.544) 13.583 1.420 ( -0.000 4.565 -0.269) 4.573 1.696 ( -0.000 16.078 3.366) 16.426 2.078 ( -0.000 1.909 0.244) 1.925 2.885 ( 0.000 3.788 6.273) 7.328 3.524 ( -0.000 -0.858 -3.042) 3.161 3.853 ( -0.000 -0.362 -4.364) 4.379 3.970 ( 0.000 -4.614 4.974) 6.784 4.045 ( -0.000 -1.637 -4.218) 4.524 4.176 ( -0.000 8.195 -5.322) 9.772 4.624 ( 0.000 -1.544 3.219) 3.570 4.886 ( 0.000 -2.951 7.084) 7.674 5.141 ( 0.000 -10.317 2.711) 10.668 ======================= Grid point 462 (165/288) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 2.618 9.890 7.270) 12.551 0.867 ( 12.779 16.136 -2.939) 20.792 1.040 ( 4.669 12.172 -4.022) 13.643 1.526 ( 6.704 4.657 -0.262) 8.167 1.838 ( -1.226 12.284 2.356) 12.567 2.101 ( -0.376 3.878 1.666) 4.238 3.013 ( 8.161 2.583 4.320) 9.588 3.466 ( -1.263 -7.352 1.971) 7.715 3.716 ( -8.741 -5.236 1.016) 10.240 3.965 ( -5.654 -1.593 -2.831) 6.521 3.987 ( 2.786 -5.719 1.182) 6.471 4.300 ( 4.303 12.018 -7.967) 15.047 4.605 ( -0.226 -3.460 1.083) 3.633 4.853 ( -1.656 -3.538 4.011) 5.599 4.999 ( -4.628 -10.675 2.477) 11.896 ======================= Grid point 463 (166/288) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 10.859 8.004 6.132) 14.818 1.157 ( 2.328 11.626 -0.790) 11.883 1.250 ( 10.671 7.157 -2.300) 13.053 1.707 ( 7.266 5.205 -0.967) 8.990 1.900 ( -2.726 6.002 1.974) 6.881 2.184 ( 3.227 8.517 1.071) 9.171 3.180 ( 3.956 3.520 2.642) 5.918 3.384 ( 2.347 -8.519 2.135) 9.090 3.501 ( -9.684 -5.226 0.852) 11.037 3.824 ( -6.889 -1.278 -2.551) 7.457 3.945 ( -0.238 -6.602 0.089) 6.607 4.470 ( 3.444 7.598 -3.796) 9.165 4.551 ( -1.461 -4.135 -0.459) 4.410 4.778 ( -3.235 -4.515 0.787) 5.610 4.808 ( -4.962 -9.235 1.850) 10.646 ======================= Grid point 464 (167/288) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 11.493 7.727 2.818) 14.133 1.218 ( -2.002 2.788 1.984) 3.965 1.471 ( 6.382 5.982 -0.639) 8.771 1.823 ( -2.653 7.291 -2.647) 8.198 1.921 ( 3.606 0.649 4.149) 5.535 2.366 ( 6.096 9.131 -1.328) 11.058 3.188 ( -5.603 4.482 0.988) 7.243 3.306 ( -6.181 -4.093 -0.987) 7.479 3.383 ( -0.111 -4.230 -0.362) 4.247 3.757 ( 2.401 -0.273 0.184) 2.424 3.862 ( -1.161 -6.379 -1.779) 6.723 4.432 ( -6.628 -3.588 1.198) 7.631 4.504 ( -4.465 0.595 -0.814) 4.578 4.666 ( -3.665 -5.034 0.225) 6.231 4.738 ( 5.212 -6.144 -0.716) 8.089 ======================= Grid point 465 (168/288) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -4.350 1.534 1.314) 4.796 1.330 ( 5.154 6.205 0.402) 8.076 1.592 ( 2.396 4.795 -0.658) 5.401 1.797 ( -5.284 6.252 -0.368) 8.194 2.039 ( 5.775 1.814 2.198) 6.440 2.532 ( 4.906 5.006 -0.940) 7.072 3.110 ( -7.010 3.197 -0.383) 7.714 3.244 ( 2.772 -3.818 -1.298) 4.894 3.275 ( -9.200 3.837 -1.472) 10.077 3.781 ( -0.884 -4.621 -3.006) 5.583 3.867 ( 7.480 0.140 1.499) 7.630 4.273 ( -7.545 -1.868 0.782) 7.813 4.427 ( -4.371 0.069 -0.127) 4.374 4.561 ( -1.412 -5.510 -0.130) 5.689 4.766 ( 4.795 -8.072 0.492) 9.401 ======================= Grid point 466 (169/288) ======================= q-point: ( 0.64 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -3.957 4.771 -0.447) 6.215 1.401 ( -2.197 5.335 -1.398) 5.937 1.648 ( -2.010 5.991 -0.992) 6.396 1.805 ( -0.364 4.447 1.035) 4.580 2.144 ( 3.308 2.362 0.779) 4.139 2.629 ( 2.592 1.292 1.473) 3.249 3.039 ( -2.893 0.106 -1.129) 3.107 3.161 ( -8.136 8.356 -1.692) 11.784 3.294 ( 4.697 -3.088 -0.636) 5.657 3.732 ( 0.408 -2.258 -1.255) 2.616 3.976 ( 2.704 1.549 0.482) 3.154 4.155 ( -5.171 0.769 -0.053) 5.228 4.348 ( -3.425 -1.670 -0.476) 3.840 4.538 ( 3.996 -3.251 0.144) 5.154 4.733 ( 1.846 -10.132 0.782) 10.328 ======================= Grid point 467 (170/288) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.881 6.795 -1.546) 7.541 1.396 ( -3.449 5.171 -1.204) 6.331 1.664 ( -2.624 6.065 -0.305) 6.615 1.833 ( -1.661 2.896 0.859) 3.448 2.205 ( 1.111 1.924 0.172) 2.228 2.648 ( -1.031 -1.428 2.789) 3.298 3.019 ( 0.726 1.448 -1.511) 2.215 3.158 ( -4.088 11.349 0.858) 12.093 3.304 ( 2.881 -7.701 -3.192) 8.820 3.766 ( 4.512 -0.633 3.291) 5.620 3.964 ( -5.952 4.738 -3.328) 8.304 4.125 ( -0.866 1.449 0.396) 1.734 4.302 ( 0.655 -0.960 -0.826) 1.426 4.609 ( 6.652 -3.493 0.778) 7.554 4.646 ( 0.467 -9.708 -0.049) 9.719 ======================= Grid point 468 (171/288) ======================= q-point: (-0.21 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -1.146 4.209 -0.022) 4.362 1.373 ( -4.372 2.736 -1.179) 5.291 1.658 ( -4.318 3.237 -0.257) 5.403 1.820 ( -3.320 4.406 0.507) 5.540 2.202 ( -2.603 -1.957 1.815) 3.728 2.605 ( -2.340 -0.559 0.453) 2.448 3.082 ( 3.198 3.055 0.434) 4.444 3.225 ( -1.073 8.892 0.152) 8.958 3.257 ( 1.649 -5.209 -1.853) 5.769 3.809 ( -2.644 1.570 -1.743) 3.535 3.926 ( 0.070 0.467 0.736) 0.875 4.142 ( 1.389 3.213 -0.840) 3.600 4.348 ( 3.529 2.221 -0.393) 4.188 4.555 ( 0.075 -6.179 0.060) 6.180 4.705 ( 8.303 -6.190 0.418) 10.365 ======================= Grid point 469 (172/288) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -2.027 0.147 0.188) 2.041 1.267 ( -6.676 -1.929 1.498) 7.109 1.579 ( -6.070 0.289 -0.245) 6.082 1.813 ( -4.067 5.488 -0.259) 6.835 2.090 ( -5.498 -5.396 3.155) 8.324 2.551 ( -5.330 1.302 -1.933) 5.817 3.153 ( 1.821 2.218 -0.487) 2.911 3.261 ( 2.302 -0.380 1.092) 2.576 3.306 ( 0.988 6.037 -1.222) 6.238 3.762 ( -2.280 2.995 -3.619) 5.221 3.918 ( 0.554 -4.715 1.192) 4.895 4.249 ( 5.587 5.418 -0.116) 7.784 4.439 ( 3.036 3.186 -0.380) 4.417 4.554 ( 5.043 -1.747 -0.158) 5.340 4.767 ( 6.513 -7.616 -0.001) 10.021 ======================= Grid point 476 (173/288) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.000 15.769 -0.588) 15.780 0.846 ( -0.000 15.754 0.672) 15.769 1.157 ( -0.000 16.421 -1.472) 16.487 1.492 ( -0.000 2.660 0.147) 2.664 1.962 ( -0.000 8.507 0.825) 8.547 2.156 ( 0.000 5.583 2.219) 6.007 2.957 ( 0.000 1.131 1.266) 1.698 3.412 ( 0.000 -8.367 5.287) 9.897 3.736 ( -0.000 -8.911 -2.741) 9.323 3.904 ( 0.000 -4.632 5.294) 7.034 3.996 ( -0.000 -0.915 -3.641) 3.755 4.347 ( -0.000 8.542 -5.300) 10.053 4.563 ( 0.000 -5.727 1.393) 5.894 4.847 ( 0.000 -2.402 1.130) 2.655 4.944 ( 0.000 -9.218 1.918) 9.416 ======================= Grid point 477 (174/288) ======================= q-point: ( 0.43 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -1.781 13.887 3.915) 14.538 1.144 ( 10.667 10.985 -2.795) 15.564 1.288 ( -2.029 13.036 0.509) 13.203 1.603 ( 8.171 3.310 0.320) 8.822 2.009 ( -2.216 5.082 0.358) 5.556 2.232 ( 1.135 7.743 1.273) 7.928 3.049 ( 9.333 -0.086 -0.507) 9.347 3.327 ( -1.828 -7.403 4.835) 9.029 3.574 ( -5.743 -9.001 -1.854) 10.837 3.877 ( 0.631 -6.201 3.223) 7.017 3.931 ( -5.843 0.623 -3.280) 6.729 4.437 ( 4.186 2.825 -2.470) 5.621 4.500 ( 0.159 -7.564 1.085) 7.643 4.792 ( -2.503 -6.147 0.463) 6.653 4.842 ( -5.022 -1.222 0.005) 5.168 ======================= Grid point 478 (175/288) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.745 11.197 4.381) 13.786 1.284 ( -0.537 1.579 0.716) 1.815 1.437 ( 5.108 9.973 -0.637) 11.223 1.777 ( 7.878 2.148 0.343) 8.173 2.003 ( -4.041 5.012 -0.039) 6.438 2.364 ( 4.120 8.554 -0.768) 9.526 3.233 ( 5.754 -6.407 0.560) 8.630 3.247 ( 3.480 1.576 1.145) 3.988 3.383 ( -5.734 -6.743 -1.494) 8.977 3.813 ( -0.959 -6.481 0.743) 6.594 3.821 ( -6.924 3.108 -2.762) 8.077 4.428 ( 0.109 -7.687 0.969) 7.748 4.508 ( 3.609 -3.249 -0.179) 4.860 4.661 ( -3.795 -6.170 0.377) 7.254 4.742 ( -7.509 1.704 -0.842) 7.746 ======================= Grid point 479 (176/288) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.589 -0.608 2.007) 2.178 1.282 ( 4.808 8.776 1.220) 10.081 1.589 ( 4.027 5.960 -0.099) 7.194 1.924 ( 6.457 2.147 -0.137) 6.806 1.977 ( -4.579 5.257 0.224) 6.975 2.508 ( 3.820 5.850 -1.224) 7.093 3.170 ( -1.500 -4.487 0.185) 4.735 3.208 ( -4.112 -4.824 -2.242) 6.723 3.418 ( 2.373 3.651 0.664) 4.405 3.745 ( -0.200 -3.062 -1.306) 3.335 3.785 ( 0.526 3.930 -1.482) 4.233 4.349 ( -2.588 -5.237 1.039) 5.933 4.473 ( -2.296 -2.555 0.592) 3.485 4.578 ( -2.015 -5.869 -0.536) 6.229 4.622 ( -2.790 -3.638 0.220) 4.590 ======================= Grid point 480 (177/288) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -2.083 3.697 -0.508) 4.274 1.433 ( 2.969 3.935 -1.215) 5.077 1.726 ( 3.078 8.324 0.729) 8.905 1.920 ( -6.955 6.461 -0.440) 9.504 2.070 ( 7.222 0.197 0.951) 7.287 2.600 ( 2.534 2.158 0.132) 3.331 3.078 ( -3.176 -2.563 -1.434) 4.326 3.142 ( 1.280 -4.485 -1.687) 4.960 3.404 ( -5.409 1.517 0.580) 5.647 3.748 ( -1.274 5.533 -0.369) 5.690 3.902 ( 7.325 3.063 -0.795) 7.979 4.247 ( -4.777 -1.461 0.787) 5.057 4.415 ( -5.761 -1.504 -0.007) 5.954 4.458 ( -0.184 -4.260 0.070) 4.265 4.575 ( 3.585 -10.642 0.069) 11.229 ======================= Grid point 481 (178/288) ======================= q-point: ( 0.71 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -2.312 7.997 -2.701) 8.751 1.479 ( -0.751 3.167 -1.840) 3.739 1.820 ( -4.777 10.537 0.228) 11.571 1.881 ( -1.474 2.712 0.889) 3.212 2.176 ( 4.199 0.448 0.169) 4.226 2.641 ( 0.934 -1.300 2.557) 3.017 3.025 ( -1.038 0.430 -2.200) 2.470 3.145 ( 4.305 -3.710 -2.372) 6.158 3.315 ( -3.921 -1.724 0.372) 4.299 3.794 ( -2.153 8.849 3.118) 9.626 4.039 ( 2.988 4.525 -1.339) 5.585 4.169 ( -3.750 0.171 0.439) 3.780 4.296 ( -2.796 -2.719 -1.258) 4.097 4.458 ( 4.080 -5.549 0.283) 6.893 4.528 ( 2.713 -9.079 -0.147) 9.476 ======================= Grid point 482 (179/288) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -4.873 7.872 -2.901) 9.702 1.471 ( -3.012 2.678 -1.110) 4.180 1.789 ( -6.463 4.355 0.930) 7.848 1.910 ( -1.567 5.831 0.025) 6.038 2.209 ( -0.172 -2.323 0.134) 2.333 2.622 ( -0.756 -2.280 2.415) 3.406 3.048 ( 2.671 2.157 -1.916) 3.932 3.162 ( 1.372 -4.179 -1.938) 4.806 3.290 ( 2.634 1.215 0.363) 2.924 3.859 ( -1.572 7.376 3.609) 8.361 4.021 ( -6.844 0.932 -2.004) 7.192 4.149 ( 0.589 1.661 -0.578) 1.855 4.302 ( 3.874 1.731 -0.732) 4.306 4.468 ( 3.284 -7.037 -0.217) 7.769 4.508 ( 5.165 -6.639 0.281) 8.416 ======================= Grid point 483 (180/288) ======================= q-point: (-0.14 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -4.659 4.123 -0.623) 6.253 1.405 ( -7.332 0.722 0.416) 7.379 1.695 ( -6.983 0.760 0.515) 7.043 1.931 ( -3.288 6.241 -0.392) 7.065 2.118 ( -4.118 -6.977 1.082) 8.174 2.607 ( -0.764 0.460 -0.661) 1.110 3.122 ( 3.007 0.760 -0.409) 3.129 3.156 ( 3.943 -1.555 -1.328) 4.441 3.378 ( 2.563 3.807 0.635) 4.633 3.847 ( -6.089 2.388 -2.877) 7.145 3.910 ( -3.455 -2.093 0.353) 4.054 4.213 ( 3.859 3.640 -0.073) 5.306 4.419 ( 3.888 4.392 0.356) 5.876 4.454 ( 3.461 -2.714 -0.133) 4.400 4.558 ( 7.945 -7.748 0.142) 11.098 ======================= Grid point 491 (181/288) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.000 13.257 -0.647) 13.273 1.103 ( -0.000 8.917 -0.817) 8.954 1.450 ( -0.000 10.798 0.414) 10.806 1.537 ( 0.000 2.128 0.661) 2.228 2.074 ( -0.000 4.153 0.043) 4.153 2.302 ( -0.000 7.592 1.367) 7.714 2.945 ( -0.000 -1.279 -3.581) 3.802 3.291 ( 0.000 -5.311 4.309) 6.839 3.504 ( -0.000 -12.031 -3.213) 12.452 3.823 ( 0.000 -6.128 4.766) 7.763 3.992 ( -0.000 1.959 -2.025) 2.817 4.387 ( 0.000 -6.395 1.130) 6.494 4.432 ( -0.000 -3.375 -1.614) 3.741 4.750 ( 0.000 -6.665 0.656) 6.697 4.903 ( -0.000 3.371 -0.965) 3.506 ======================= Grid point 492 (182/288) ======================= q-point: ( 0.50 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -1.592 8.542 1.623) 8.839 1.260 ( 4.094 3.067 -2.146) 5.547 1.490 ( -0.655 5.629 0.863) 5.732 1.663 ( 7.437 2.417 -0.103) 7.820 2.100 ( -1.525 4.521 -1.101) 4.897 2.397 ( 1.528 8.478 1.039) 8.677 3.014 ( 9.811 -1.618 -4.076) 10.747 3.252 ( -0.926 -1.727 2.323) 3.039 3.355 ( -2.519 -10.642 -2.564) 11.232 3.768 ( -0.422 -6.336 3.541) 7.271 3.966 ( -5.032 3.543 -1.614) 6.362 4.317 ( 1.588 -9.557 1.250) 9.768 4.426 ( 1.973 -2.317 -1.003) 3.204 4.666 ( -2.740 -5.440 0.505) 6.112 4.888 ( -5.435 2.914 -0.470) 6.185 ======================= Grid point 493 (183/288) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 3.870 -0.164 0.938) 3.986 1.317 ( 1.646 3.589 0.664) 4.004 1.572 ( 3.966 4.471 -0.053) 5.977 1.801 ( 6.950 0.633 -0.271) 6.985 2.111 ( -2.671 5.460 -1.937) 6.380 2.516 ( 2.283 7.121 0.360) 7.486 3.129 ( 2.822 -3.890 -1.398) 5.005 3.214 ( -2.713 -6.472 -1.322) 7.141 3.290 ( 8.079 0.707 -0.948) 8.165 3.714 ( -0.041 -3.150 1.103) 3.338 3.908 ( -5.672 5.479 -1.165) 7.972 4.268 ( 2.481 -7.980 1.179) 8.440 4.431 ( 2.300 -3.931 -0.164) 4.557 4.558 ( -4.366 -3.649 0.226) 5.695 4.769 ( -9.721 0.013 0.193) 9.723 ======================= Grid point 494 (184/288) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 3.767 -1.418 -0.055) 4.026 1.412 ( 3.422 3.700 0.172) 5.043 1.721 ( 6.282 6.690 0.929) 9.224 1.923 ( 7.749 -1.320 -0.296) 7.866 2.099 ( -4.884 5.956 -1.590) 7.865 2.602 ( 0.794 4.197 0.178) 4.275 3.077 ( -0.966 -4.482 -1.521) 4.831 3.123 ( -3.034 -2.241 -0.224) 3.778 3.404 ( 3.034 -4.324 0.571) 5.313 3.767 ( 6.722 4.654 -1.656) 8.342 3.896 ( -2.397 6.863 -0.388) 7.280 4.243 ( 1.619 -5.288 1.295) 5.680 4.420 ( 2.294 -7.202 -0.365) 7.567 4.458 ( -3.945 -0.724 0.217) 4.017 4.568 ( -11.305 -2.807 0.430) 11.656 ======================= Grid point 495 (185/288) ======================= q-point: ( 0.71 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 3.563 4.263 -1.056) 5.655 1.487 ( 1.793 2.125 -0.412) 2.811 1.881 ( 3.494 5.689 0.939) 6.742 2.023 ( 0.734 1.179 -0.686) 1.549 2.081 ( 1.150 3.464 -0.120) 3.652 2.629 ( -0.507 0.629 0.644) 1.033 3.036 ( 0.292 -0.919 -0.957) 1.358 3.069 ( -0.445 -1.554 -0.788) 1.798 3.331 ( -3.488 -6.150 0.664) 7.101 3.945 ( -1.593 8.810 1.077) 9.017 3.972 ( 8.809 5.710 -1.594) 10.618 4.220 ( -0.762 -1.585 0.972) 2.009 4.337 ( -4.578 -8.012 -0.407) 9.236 4.379 ( -2.485 -3.324 -0.112) 4.152 4.418 ( -0.489 -2.692 0.039) 2.737 ======================= Grid point 496 (186/288) ======================= q-point: (-0.21 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.562 7.102 -2.309) 7.489 1.508 ( -0.384 -0.053 -0.012) 0.388 1.919 ( -3.380 0.671 0.791) 3.536 2.022 ( -3.212 8.626 -0.440) 9.215 2.157 ( 3.303 -2.579 -0.385) 4.208 2.603 ( -0.548 -3.365 1.947) 3.926 3.048 ( -0.198 3.096 -1.724) 3.549 3.098 ( 3.790 0.389 -1.287) 4.021 3.222 ( -0.124 -5.996 1.325) 6.141 3.995 ( -2.272 6.572 1.366) 7.086 4.123 ( -0.871 2.950 -0.881) 3.200 4.156 ( -3.187 -0.920 1.125) 3.503 4.247 ( 2.679 -0.971 -1.491) 3.216 4.352 ( 1.974 -2.799 0.472) 3.458 4.391 ( 2.404 -5.058 -0.518) 5.624 ======================= Grid point 497 (187/288) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -6.810 2.228 -2.294) 7.523 1.493 ( -1.791 0.529 0.486) 1.929 1.830 ( -7.077 0.093 1.498) 7.234 2.044 ( -2.619 2.590 -0.349) 3.700 2.107 ( -2.878 -4.127 -1.080) 5.146 2.594 ( 1.640 -1.037 1.009) 2.187 3.088 ( 1.017 2.688 -1.595) 3.287 3.107 ( 0.919 -0.932 -0.623) 1.450 3.294 ( 7.991 0.153 1.039) 8.060 3.950 ( -5.800 -6.389 -1.598) 8.775 4.007 ( -6.971 4.468 0.146) 8.281 4.187 ( 1.840 0.848 0.358) 2.057 4.347 ( 7.407 -0.238 -0.113) 7.412 4.390 ( 4.100 -0.878 -0.285) 4.203 4.407 ( 2.338 1.577 0.472) 2.859 ======================= Grid point 506 (188/288) ======================= q-point: ( 0.50 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -0.000 -0.689 -2.804) 2.888 1.251 ( -0.000 5.721 -1.011) 5.810 1.542 ( 0.000 -0.630 -0.126) 0.643 1.609 ( -0.000 5.052 0.979) 5.146 2.139 ( -0.000 2.362 -2.471) 3.418 2.483 ( -0.000 9.360 2.457) 9.677 2.896 ( -0.000 -0.535 -6.516) 6.538 3.219 ( 0.000 -8.821 -1.234) 8.907 3.308 ( 0.000 0.088 0.725) 0.730 3.716 ( 0.000 -6.715 4.972) 8.356 4.037 ( -0.000 2.771 -0.947) 2.928 4.211 ( 0.000 -9.179 0.933) 9.227 4.389 ( -0.000 -1.399 -1.064) 1.757 4.646 ( 0.000 -3.545 0.242) 3.554 4.958 ( -0.000 1.059 0.096) 1.063 ======================= Grid point 507 (189/288) ======================= q-point: ( 0.57 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.291 -3.294 -2.240) 3.994 1.306 ( 1.934 1.787 -0.419) 2.667 1.540 ( 2.407 0.161 0.141) 2.417 1.716 ( 4.780 3.591 0.153) 5.980 2.156 ( 0.504 1.881 -2.836) 3.440 2.577 ( 0.121 7.972 1.657) 8.143 2.972 ( 9.355 0.242 -5.330) 10.769 3.117 ( 0.256 -9.255 -1.423) 9.367 3.316 ( -3.148 4.111 0.968) 5.268 3.677 ( 1.301 -3.823 4.018) 5.697 4.026 ( -3.489 2.002 -0.726) 4.088 4.147 ( 2.380 -7.502 0.761) 7.907 4.377 ( 0.331 -2.122 -0.453) 2.194 4.601 ( -2.732 -0.417 -0.137) 2.767 4.903 ( -5.896 -1.816 0.498) 6.189 ======================= Grid point 508 (190/288) ======================= q-point: ( 0.64 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 3.958 -3.122 -0.292) 5.050 1.371 ( 4.106 0.885 0.820) 4.280 1.641 ( 7.460 2.293 -0.429) 7.816 1.821 ( 4.206 1.647 -0.213) 4.522 2.176 ( -0.143 2.216 -1.900) 2.922 2.650 ( -0.064 5.461 0.275) 5.468 3.026 ( 0.297 -5.000 -0.769) 5.067 3.145 ( 4.694 0.128 -0.783) 4.761 3.287 ( 0.790 -1.301 0.319) 1.556 3.721 ( 2.990 3.602 -0.386) 4.697 3.981 ( -1.531 0.359 0.189) 1.584 4.146 ( 3.119 -3.585 0.937) 4.843 4.344 ( -0.364 -4.428 -0.109) 4.444 4.545 ( -4.860 2.270 -0.281) 5.371 4.733 ( -10.109 -3.742 0.642) 10.799 ======================= Grid point 509 (191/288) ======================= q-point: ( 0.71 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 8.003 0.569 1.428) 8.150 1.457 ( 3.928 1.038 0.800) 4.141 1.823 ( 10.438 2.268 -0.078) 10.682 1.893 ( 3.532 -0.543 -0.648) 3.632 2.180 ( -2.040 2.808 -0.401) 3.494 2.672 ( -1.881 2.004 -1.276) 3.030 3.000 ( 1.056 -1.965 0.736) 2.350 3.117 ( -4.327 1.225 1.065) 4.622 3.316 ( 0.704 -3.817 0.294) 3.892 3.847 ( 7.875 3.933 -3.550) 9.492 4.018 ( 2.832 3.691 1.400) 4.858 4.171 ( 2.350 -2.129 0.487) 3.208 4.281 ( -1.171 -5.002 0.437) 5.156 4.464 ( -6.740 0.516 -0.288) 6.766 4.521 ( -9.567 -1.865 0.658) 9.769 ======================= Grid point 510 (192/288) ======================= q-point: (-0.21 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 7.243 2.323 1.710) 7.796 1.508 ( 0.627 -0.096 0.101) 0.642 1.926 ( 1.872 -2.082 -0.837) 2.922 2.020 ( 9.204 1.252 0.264) 9.292 2.153 ( -3.805 1.196 0.646) 4.040 2.616 ( -3.587 -1.714 -1.606) 4.288 3.037 ( 3.428 1.152 1.244) 3.824 3.090 ( -1.106 2.645 1.036) 3.049 3.231 ( -5.134 -2.303 -0.921) 5.702 4.004 ( 5.537 1.008 -1.020) 5.719 4.116 ( 3.428 0.758 0.794) 3.600 4.166 ( 1.251 -3.667 -1.619) 4.199 4.234 ( -2.040 2.267 1.768) 3.525 4.356 ( -3.283 0.427 -0.590) 3.363 4.386 ( -5.637 -0.465 0.647) 5.693 ======================= Grid point 511 (193/288) ======================= q-point: (-0.14 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -2.895 -5.013 -0.000) 5.789 1.495 ( 1.692 2.928 0.001) 3.382 1.911 ( -1.121 -1.950 -0.001) 2.249 2.035 ( -5.061 -8.766 0.001) 10.122 2.151 ( 1.963 3.391 0.000) 3.918 2.565 ( 0.066 0.112 -0.000) 0.130 3.092 ( 0.100 0.171 0.001) 0.198 3.134 ( -0.253 -0.435 -0.001) 0.503 3.178 ( 3.683 6.372 0.000) 7.360 3.963 ( -5.032 -8.718 -0.001) 10.066 4.138 ( -0.982 -1.705 -0.000) 1.968 4.147 ( 0.020 0.035 0.000) 0.041 4.263 ( 1.394 2.417 0.001) 2.790 4.355 ( 1.831 3.171 0.000) 3.661 4.392 ( 2.724 4.717 -0.000) 5.447 ======================= Grid point 522 (194/288) ======================= q-point: ( 0.57 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 -3.679 -3.620) 5.161 1.301 ( -0.000 0.963 -1.400) 1.700 1.503 ( 0.000 -2.101 1.252) 2.446 1.719 ( -0.000 4.413 0.308) 4.423 2.151 ( -0.000 0.726 -2.281) 2.394 2.654 ( -0.000 5.638 1.341) 5.795 2.876 ( -0.000 2.104 -6.993) 7.303 3.031 ( 0.000 -6.844 -0.432) 6.858 3.421 ( -0.000 7.750 1.434) 7.882 3.620 ( 0.000 -5.360 6.292) 8.266 4.037 ( 0.000 -8.422 -0.069) 8.422 4.079 ( -0.000 1.684 -0.811) 1.869 4.360 ( -0.000 -1.470 -0.541) 1.567 4.641 ( -0.000 3.664 -0.573) 3.709 4.925 ( 0.000 -4.547 0.666) 4.596 ======================= Grid point 523 (195/288) ======================= q-point: ( 0.64 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.278 -1.336 -1.610) 2.111 1.317 ( 1.939 0.033 -0.358) 1.972 1.540 ( 5.178 0.133 0.823) 5.244 1.780 ( 2.853 1.801 -0.151) 3.377 2.169 ( 1.408 1.191 -1.176) 2.187 2.692 ( -0.045 2.268 -0.692) 2.372 2.978 ( 9.235 2.802 -4.643) 10.710 2.984 ( 0.510 -2.847 0.715) 2.979 3.387 ( -8.088 0.726 3.500) 8.843 3.692 ( 6.571 3.366 3.521) 8.179 3.945 ( -1.025 -7.314 -0.605) 7.410 4.103 ( 1.373 0.835 -0.615) 1.720 4.332 ( -1.287 -1.693 -0.326) 2.152 4.660 ( -3.463 5.789 -0.841) 6.798 4.822 ( -5.476 -6.149 0.737) 8.267 ======================= Grid point 524 (196/288) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 5.279 0.807 1.459) 5.536 1.379 ( 5.034 -0.172 0.827) 5.104 1.666 ( 8.089 0.738 -0.421) 8.133 1.841 ( 3.215 -0.153 -0.222) 3.227 2.205 ( 0.868 1.520 0.097) 1.754 2.690 ( -0.287 -1.570 -2.513) 2.977 2.989 ( 0.425 1.735 2.132) 2.782 3.177 ( 8.235 3.119 -1.687) 8.966 3.254 ( -5.441 -2.391 3.188) 6.744 3.821 ( -0.484 5.625 -3.545) 6.667 3.911 ( 7.641 -5.242 3.408) 9.873 4.133 ( 1.512 -0.332 -0.569) 1.649 4.291 ( -1.931 0.168 0.511) 2.004 4.620 ( -7.563 4.800 -0.623) 8.979 4.641 ( -7.849 -5.198 0.535) 9.429 ======================= Grid point 525 (197/288) ======================= q-point: (-0.21 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 8.959 0.161 2.764) 9.377 1.464 ( 4.148 -0.944 0.831) 4.334 1.798 ( 7.271 -3.491 -1.303) 8.170 1.909 ( 5.526 1.338 0.303) 5.694 2.207 ( -2.063 -0.975 0.674) 2.379 2.641 ( -1.666 -2.691 -2.608) 4.101 3.033 ( 0.438 3.820 2.135) 4.398 3.146 ( -3.838 -0.444 2.118) 4.406 3.294 ( -0.020 2.763 -0.721) 2.855 3.883 ( 6.662 0.959 -2.524) 7.189 4.007 ( 4.656 -4.974 1.571) 6.992 4.146 ( 1.160 0.801 0.139) 1.416 4.296 ( -0.439 4.806 0.792) 4.890 4.467 ( -7.488 -0.612 0.135) 7.514 4.510 ( -8.695 1.196 -0.213) 8.779 ======================= Grid point 537 (198/288) ======================= q-point: (-0.36 -0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.000 2.925 -1.611) 3.340 1.305 ( -0.000 0.475 -1.546) 1.617 1.492 ( 0.000 -0.052 2.708) 2.709 1.759 ( -0.000 -0.564 -0.625) 0.842 2.168 ( -0.000 1.791 -0.202) 1.803 2.690 ( -0.000 -1.984 -1.488) 2.480 2.908 ( -0.000 3.989 -5.561) 6.844 2.984 ( 0.000 1.864 1.993) 2.729 3.542 ( 0.000 -0.105 3.090) 3.092 3.576 ( 0.000 -2.189 7.155) 7.482 3.919 ( -0.000 -0.188 -1.742) 1.752 4.091 ( -0.000 -0.068 -1.038) 1.040 4.335 ( -0.000 -0.217 -0.638) 0.673 4.747 ( -0.000 3.589 -1.394) 3.850 4.811 ( 0.000 -3.877 0.898) 3.980 ======================= Grid point 538 (199/288) ======================= q-point: (-0.29 -0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.867 4.422 -0.270) 4.514 1.316 ( 1.778 0.056 -0.225) 1.793 1.557 ( 5.472 0.715 1.538) 5.728 1.770 ( 3.207 -2.496 -0.667) 4.118 2.200 ( 1.219 1.546 0.220) 1.980 2.652 ( 0.126 -4.435 -2.088) 4.904 3.006 ( 4.629 3.578 -1.782) 6.116 3.041 ( 4.531 5.028 0.352) 6.777 3.381 ( -8.596 -2.996 3.771) 9.853 3.715 ( 9.067 -5.075 4.952) 11.511 3.919 ( -3.083 6.984 -1.832) 7.851 4.100 ( 1.519 -0.562 -0.632) 1.738 4.328 ( -0.996 1.531 -0.324) 1.855 4.682 ( -3.636 -5.962 0.215) 6.987 4.792 ( -5.309 5.783 -0.773) 7.888 ======================= Grid point 539 (200/288) ======================= q-point: (-0.21 -0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 3.325 1.919 0.470) 3.868 1.366 ( 4.520 -2.129 0.540) 5.026 1.656 ( 5.511 -2.301 0.277) 5.979 1.822 ( 5.209 -0.828 -0.121) 5.276 2.211 ( -0.505 -2.271 -0.665) 2.419 2.610 ( 0.737 -3.642 -1.058) 3.864 3.081 ( 0.466 5.124 0.741) 5.198 3.214 ( 1.320 0.096 2.660) 2.971 3.254 ( 1.598 2.353 -1.009) 3.018 3.789 ( 4.805 -4.100 3.300) 7.126 3.938 ( -0.745 2.121 -2.066) 3.053 4.136 ( 1.948 2.594 0.720) 3.322 4.346 ( 0.081 4.255 0.204) 4.260 4.554 ( -5.373 -3.010 0.238) 6.163 4.709 ( -9.633 4.052 -0.687) 10.473 ======================= Grid point 552 (201/288) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.000 6.415 -0.221) 6.418 1.308 ( -0.000 0.304 -1.089) 1.131 1.517 ( 0.000 1.076 1.863) 2.152 1.693 ( 0.000 -5.244 -0.890) 5.319 2.199 ( -0.000 0.191 -0.443) 0.483 2.593 ( 0.000 -6.249 -1.017) 6.331 2.967 ( -0.000 3.968 -3.355) 5.197 3.091 ( -0.000 7.061 0.998) 7.132 3.431 ( 0.000 -8.584 2.629) 8.978 3.602 ( 0.000 1.154 6.179) 6.286 4.032 ( -0.000 8.893 0.057) 8.894 4.068 ( -0.000 -1.548 -1.345) 2.051 4.353 ( -0.000 2.263 -0.469) 2.311 4.658 ( 0.000 -4.490 0.286) 4.499 4.894 ( -0.000 5.085 -0.930) 5.169 ======================= Grid point 553 (202/288) ======================= q-point: (-0.21 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -3.673 3.522 -0.796) 5.151 1.299 ( 0.277 -2.576 0.101) 2.593 1.560 ( 3.153 -1.950 0.981) 3.835 1.703 ( 6.419 -2.567 -0.708) 6.950 2.180 ( -0.211 -4.277 -2.567) 4.992 2.541 ( 1.728 -5.597 0.788) 5.910 3.062 ( 6.187 2.913 -1.750) 7.059 3.172 ( 1.808 5.984 -0.376) 6.262 3.325 ( -4.516 -1.746 2.965) 5.678 3.681 ( 4.648 -0.224 4.851) 6.723 4.005 ( -3.887 0.042 -1.881) 4.319 4.144 ( 2.021 6.431 0.551) 6.764 4.382 ( 0.246 3.638 0.193) 3.651 4.605 ( -2.855 -0.815 0.147) 2.972 4.883 ( -5.798 3.240 -0.564) 6.666 ======================= Grid point 567 (203/288) ======================= q-point: (-0.21 -0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 0.828 1.203) 1.460 1.281 ( 0.000 -3.971 0.369) 3.988 1.534 ( -0.000 -0.250 -0.711) 0.754 1.572 ( 0.000 -5.285 -0.770) 5.341 2.119 ( -0.000 -6.752 -4.242) 7.974 2.457 ( 0.000 -7.768 1.648) 7.941 3.026 ( -0.000 2.893 -1.107) 3.098 3.194 ( -0.000 1.068 -0.762) 1.312 3.388 ( 0.000 5.573 3.085) 6.370 3.665 ( 0.000 2.108 3.338) 3.948 4.026 ( -0.000 -1.471 -1.429) 2.050 4.202 ( -0.000 7.906 0.108) 7.907 4.418 ( -0.000 4.036 0.708) 4.098 4.639 ( -0.000 2.501 -0.053) 2.501 4.958 ( -0.000 1.533 0.065) 1.534 ======================= Grid point 644 (204/288) ======================= q-point: ( 0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 -0.000 12.311) 12.311 0.347 ( 0.000 -0.000 12.311) 12.311 0.411 ( 0.000 -0.000 19.549) 19.549 1.248 ( -0.000 0.000 -1.764) 1.764 1.248 ( -0.000 0.000 -1.764) 1.764 2.069 ( -0.000 0.000 -3.571) 3.571 2.792 ( 0.000 -0.000 12.683) 12.683 2.792 ( 0.000 -0.000 12.683) 12.683 3.999 ( -0.000 0.000 -0.534) 0.534 3.999 ( -0.000 0.000 -0.534) 0.534 4.146 ( -0.000 0.000 -0.491) 0.491 4.146 ( -0.000 0.000 -0.491) 0.491 4.591 ( 0.000 -0.000 14.861) 14.861 4.924 ( 0.000 -0.000 12.951) 12.951 5.369 ( 0.000 -0.000 2.783) 2.783 ======================= Grid point 645 (205/288) ======================= q-point: ( 0.29 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 12.071 6.969 4.858) 14.760 0.488 ( 5.203 3.004 6.807) 9.079 0.647 ( 11.617 6.707 9.040) 16.176 1.273 ( 3.444 1.988 -1.515) 4.256 1.379 ( 8.820 5.092 0.806) 10.217 2.046 ( -0.680 -0.392 -2.524) 2.643 2.914 ( 5.406 3.121 11.818) 13.365 3.155 ( 23.552 13.598 -9.048) 28.662 3.897 ( -5.487 -3.168 -0.877) 6.396 4.023 ( -3.058 -1.766 -1.036) 3.680 4.053 ( -3.403 -1.965 3.388) 5.188 4.163 ( -0.333 -0.192 -0.436) 0.581 4.638 ( 0.862 0.498 8.029) 8.091 4.939 ( -1.613 -0.931 12.805) 12.940 5.311 ( -5.595 -3.230 3.604) 7.398 ======================= Grid point 646 (206/288) ======================= q-point: ( 0.36 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 8.824 5.095 0.716) 10.215 0.711 ( 15.264 8.813 1.054) 17.657 0.987 ( 16.873 9.742 -2.622) 19.659 1.369 ( 4.454 2.571 -0.339) 5.154 1.605 ( 9.488 5.478 3.411) 11.474 2.036 ( 0.217 0.125 0.277) 0.373 3.063 ( 4.321 2.494 6.501) 8.195 3.537 ( 7.729 4.462 -8.736) 12.489 3.768 ( -4.713 -2.721 1.241) 5.582 3.849 ( -8.742 -5.047 3.225) 10.597 4.100 ( 6.780 3.914 -4.193) 8.881 4.129 ( -2.370 -1.368 -0.882) 2.876 4.651 ( -1.016 -0.587 2.169) 2.466 4.911 ( -3.115 -1.798 7.672) 8.473 5.142 ( -9.367 -5.408 4.058) 11.552 ======================= Grid point 647 (207/288) ======================= q-point: ( 0.43 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 11.124 6.423 -2.093) 13.015 1.026 ( 11.595 6.694 0.040) 13.389 1.340 ( 12.713 7.340 -6.768) 16.164 1.456 ( 2.942 1.698 0.613) 3.452 1.815 ( 7.700 4.446 4.766) 10.088 2.078 ( 3.906 2.255 3.015) 5.425 3.087 ( -3.228 -1.864 -1.402) 3.983 3.482 ( -7.770 -4.486 2.474) 9.307 3.671 ( -7.698 -4.444 0.319) 8.894 3.739 ( 1.881 1.086 5.434) 5.852 4.055 ( -3.689 -2.130 -1.487) 4.512 4.294 ( 7.872 4.545 -5.716) 10.737 4.601 ( -3.735 -2.156 0.452) 4.337 4.834 ( -4.359 -2.516 0.358) 5.046 4.947 ( -6.708 -3.873 3.746) 8.604 ======================= Grid point 648 (208/288) ======================= q-point: ( 0.50 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 8.741 5.047 -2.379) 10.370 1.209 ( 3.481 2.010 -3.214) 5.147 1.503 ( 3.511 2.027 -1.389) 4.286 1.516 ( 2.541 1.467 1.288) 3.204 1.967 ( 4.246 2.452 4.718) 6.804 2.260 ( 10.677 6.164 1.435) 12.412 2.952 ( -6.481 -3.742 -3.888) 8.433 3.325 ( -5.074 -2.929 1.644) 6.085 3.477 ( -8.688 -5.016 -1.080) 10.090 3.843 ( 4.590 2.650 5.747) 7.818 3.960 ( -3.734 -2.156 -2.550) 5.009 4.349 ( -2.404 -1.388 0.884) 2.914 4.472 ( -6.345 -3.663 -2.142) 7.633 4.734 ( -4.310 -2.488 1.149) 5.108 4.903 ( 1.827 1.055 -0.861) 2.278 ======================= Grid point 649 (209/288) ======================= q-point: ( 0.57 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -5.236 -3.023 -2.313) 6.474 1.248 ( 2.509 1.448 -0.839) 3.016 1.550 ( 0.964 0.556 -0.093) 1.117 1.604 ( 4.777 2.758 1.204) 5.646 2.053 ( 2.798 1.615 2.704) 4.213 2.503 ( 8.941 5.162 0.614) 10.342 2.816 ( -4.021 -2.321 -2.180) 5.129 3.213 ( -7.402 -4.273 -0.321) 8.553 3.354 ( 1.500 0.866 -2.182) 2.786 3.847 ( -3.787 -2.187 -1.926) 4.779 3.974 ( 3.872 2.235 2.146) 4.959 4.222 ( -7.684 -4.436 0.688) 8.899 4.369 ( -2.031 -1.173 -0.741) 2.460 4.646 ( -2.940 -1.697 0.084) 3.395 4.947 ( 0.757 0.437 0.618) 1.070 ======================= Grid point 650 (210/288) ======================= q-point: ( 0.64 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -4.147 -2.394 0.900) 4.872 1.268 ( 0.035 0.020 1.041) 1.042 1.555 ( 0.013 0.007 -2.596) 2.596 1.710 ( 3.454 1.994 0.945) 4.099 2.115 ( 2.247 1.297 0.697) 2.687 2.649 ( 3.367 1.944 1.465) 4.155 2.770 ( 0.235 0.135 1.333) 1.361 3.049 ( -5.146 -2.971 -1.063) 6.036 3.476 ( 7.946 4.588 -2.895) 9.621 3.757 ( -3.103 -1.791 -4.477) 5.734 4.030 ( -8.644 -4.991 0.030) 9.981 4.048 ( 1.977 1.142 1.553) 2.761 4.344 ( -0.874 -0.504 0.464) 1.111 4.632 ( 2.286 1.320 0.027) 2.640 4.918 ( -3.446 -1.990 1.271) 4.177 ======================= Grid point 651 (211/288) ======================= q-point: (-0.29 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 3.211 1.854 2.975) 4.754 1.277 ( 0.516 0.298 1.909) 2.000 1.544 ( -0.192 -0.111 -3.783) 3.790 1.747 ( -0.601 -0.347 0.823) 1.077 2.165 ( 1.964 1.134 0.225) 2.279 2.666 ( -1.934 -1.116 1.617) 2.757 2.825 ( 3.532 2.039 4.647) 6.183 3.004 ( 1.442 0.832 -0.392) 1.710 3.602 ( -0.327 -0.189 -4.449) 4.465 3.688 ( -1.616 -0.933 -6.656) 6.913 3.893 ( 0.298 0.172 1.299) 1.344 4.073 ( -0.064 -0.037 1.220) 1.222 4.328 ( -0.148 -0.085 0.170) 0.241 4.722 ( 2.601 1.502 1.833) 3.519 4.822 ( -2.820 -1.628 -0.388) 3.279 ======================= Grid point 652 (212/288) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 6.203 3.581 2.238) 7.504 1.298 ( 0.635 0.366 1.480) 1.652 1.533 ( 0.040 0.023 -2.322) 2.323 1.688 ( -4.493 -2.594 0.588) 5.221 2.191 ( -0.664 -0.383 1.876) 2.026 2.589 ( -4.626 -2.671 -0.045) 5.342 2.934 ( 4.307 2.486 5.144) 7.155 3.093 ( 5.596 3.231 0.474) 6.480 3.455 ( -7.382 -4.262 -3.457) 9.198 3.654 ( 0.262 0.151 -7.193) 7.200 4.033 ( 8.031 4.637 -0.206) 9.276 4.057 ( -1.418 -0.819 1.480) 2.207 4.351 ( 2.079 1.200 0.237) 2.413 4.659 ( -3.683 -2.126 0.223) 4.259 4.888 ( 4.368 2.522 0.597) 5.078 ======================= Grid point 659 (213/288) ======================= q-point: ( 0.29 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 0.229 9.439) 9.442 0.377 ( 0.000 0.854 15.747) 15.770 0.664 ( -0.000 8.253 1.163) 8.334 1.315 ( -0.000 5.246 -1.221) 5.386 1.380 ( -0.000 14.338 1.892) 14.462 2.049 ( -0.000 0.571 -2.714) 2.773 2.851 ( 0.000 1.514 11.464) 11.563 3.200 ( -0.000 24.798 -3.477) 25.040 3.898 ( 0.000 -5.344 0.177) 5.346 4.036 ( 0.000 0.236 0.588) 0.634 4.081 ( -0.000 -3.728 -1.452) 4.001 4.147 ( 0.000 -1.221 1.127) 1.662 4.651 ( 0.000 -0.251 6.404) 6.409 4.971 ( 0.000 -2.625 13.730) 13.979 5.323 ( 0.000 -6.370 4.486) 7.791 ======================= Grid point 660 (214/288) ======================= q-point: ( 0.36 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 9.848 -0.765 9.418) 13.648 0.566 ( 13.392 12.471 0.080) 18.300 0.814 ( 8.809 8.310 -3.384) 12.574 1.401 ( 2.923 7.789 -0.889) 8.367 1.572 ( 3.602 13.198 3.543) 14.132 2.049 ( -0.506 1.760 -0.820) 2.007 2.987 ( 8.187 1.320 8.516) 11.887 3.450 ( 5.093 11.722 -7.533) 14.835 3.812 ( -4.571 -4.255 2.360) 6.676 3.978 ( -6.403 -1.122 -2.237) 6.874 4.051 ( 2.259 -0.239 1.690) 2.831 4.139 ( -0.374 -0.344 -0.433) 0.668 4.655 ( -0.149 -1.422 2.281) 2.692 4.950 ( -2.013 -4.005 9.619) 10.612 5.211 ( -5.225 -8.762 4.667) 11.219 ======================= Grid point 661 (215/288) ======================= q-point: ( 0.43 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 12.358 2.211 3.978) 13.170 0.909 ( 10.990 11.167 -2.484) 15.864 1.101 ( 15.029 6.615 -5.001) 17.165 1.540 ( 1.854 10.724 -1.728) 11.020 1.762 ( 4.884 7.765 4.332) 10.144 2.074 ( 0.969 3.265 2.180) 4.044 3.124 ( 1.728 2.456 2.795) 4.103 3.511 ( 0.990 -3.710 -2.281) 4.466 3.655 ( -6.377 -8.652 5.937) 12.279 3.846 ( -7.220 -0.227 -0.243) 7.227 4.058 ( -0.876 -4.522 -0.780) 4.671 4.240 ( 6.233 11.432 -4.115) 13.656 4.623 ( -1.638 -2.760 0.368) 3.230 4.874 ( -3.629 -4.443 3.108) 6.525 5.013 ( -7.220 -9.461 4.182) 12.614 ======================= Grid point 662 (216/288) ======================= q-point: ( 0.50 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 12.743 4.398 0.075) 13.481 1.133 ( 5.348 5.176 -1.731) 7.642 1.368 ( 10.097 3.626 -1.815) 10.880 1.640 ( -2.543 10.440 -2.593) 11.054 1.913 ( 5.337 2.185 4.600) 7.377 2.189 ( 6.041 7.364 2.280) 9.794 3.085 ( -8.229 3.518 -1.780) 9.125 3.397 ( -7.150 -4.929 1.231) 8.771 3.526 ( -2.817 -8.291 1.182) 8.836 3.783 ( 2.414 -0.910 3.543) 4.383 3.974 ( -2.537 -4.919 -1.806) 5.821 4.399 ( -0.409 6.372 -1.076) 6.475 4.536 ( -5.020 -4.105 -0.407) 6.497 4.768 ( -3.409 -4.177 0.639) 5.429 4.858 ( -0.290 -6.107 0.772) 6.162 ======================= Grid point 663 (217/288) ======================= q-point: ( 0.57 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -0.182 -1.562 -1.141) 1.943 1.213 ( 5.925 5.337 -0.505) 7.990 1.517 ( 4.107 2.664 -0.356) 4.909 1.660 ( -3.682 7.467 -0.172) 8.327 2.018 ( 4.190 0.969 3.726) 5.690 2.406 ( 8.550 7.086 0.094) 11.105 2.964 ( -9.741 6.472 -1.416) 11.780 3.276 ( -3.035 -2.445 0.056) 3.898 3.355 ( -5.791 -6.126 -1.725) 8.605 3.862 ( -0.531 -3.450 0.099) 3.492 3.896 ( 4.787 -1.963 0.566) 5.205 4.325 ( -8.144 -2.714 1.377) 8.694 4.418 ( -4.310 0.066 -1.291) 4.500 4.666 ( -3.050 -4.743 0.510) 5.662 4.881 ( 5.038 -3.209 -0.080) 5.974 ======================= Grid point 664 (218/288) ======================= q-point: ( 0.64 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -4.727 -1.697 0.729) 5.074 1.302 ( -0.766 3.997 -0.418) 4.091 1.567 ( -0.368 2.065 -1.723) 2.714 1.706 ( 1.223 5.554 1.075) 5.788 2.099 ( 2.488 2.089 1.913) 3.770 2.586 ( 5.872 3.046 0.540) 6.637 2.898 ( -6.858 9.622 0.667) 11.835 3.125 ( -7.764 -3.575 -1.336) 8.651 3.348 ( 6.697 -1.167 -1.996) 7.085 3.776 ( -2.251 -2.849 -3.893) 5.323 3.991 ( 4.187 -1.303 2.172) 4.893 4.157 ( -8.141 -1.623 -0.085) 8.302 4.364 ( -2.195 -0.080 0.312) 2.219 4.599 ( 0.596 -2.811 -0.094) 2.875 4.899 ( 1.509 -5.710 0.961) 5.983 ======================= Grid point 665 (219/288) ======================= q-point: ( 0.71 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -1.666 1.771 1.162) 2.695 1.307 ( -1.838 3.101 0.816) 3.696 1.567 ( -1.418 3.060 -2.589) 4.252 1.772 ( 0.012 3.331 0.886) 3.446 2.157 ( 1.356 2.493 0.477) 2.877 2.668 ( 1.202 -0.024 2.216) 2.521 2.916 ( -4.032 11.208 2.866) 12.251 3.006 ( -1.912 -0.698 -1.433) 2.489 3.445 ( 6.780 -6.002 -3.924) 9.869 3.751 ( 1.567 3.538 -3.655) 5.323 3.934 ( -7.242 -3.472 0.432) 8.043 4.091 ( -0.522 1.911 0.829) 2.147 4.328 ( -0.877 -1.381 0.085) 1.638 4.648 ( 5.966 -0.277 0.744) 6.019 4.825 ( -2.066 -7.513 0.397) 7.802 ======================= Grid point 666 (220/288) ======================= q-point: (-0.21 0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 3.930 2.072 1.322) 4.635 1.314 ( -0.948 2.370 0.360) 2.578 1.570 ( -1.906 4.288 -1.964) 5.087 1.765 ( -3.846 1.616 0.768) 4.242 2.199 ( 0.541 1.715 0.454) 1.855 2.638 ( -3.365 -2.064 1.707) 4.301 2.983 ( -0.859 8.790 3.783) 9.608 3.046 ( 3.438 4.429 -0.422) 5.623 3.413 ( 1.044 -9.591 -4.465) 10.631 3.754 ( -8.619 4.439 -5.281) 11.040 3.906 ( 8.332 0.780 1.388) 8.483 4.095 ( -1.121 1.525 0.648) 2.001 4.327 ( 1.664 0.116 0.051) 1.669 4.680 ( -2.878 -5.697 0.568) 6.408 4.788 ( 7.189 -2.025 0.307) 7.475 ======================= Grid point 674 (221/288) ======================= q-point: ( 0.36 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 11.414 3.329) 11.889 0.562 ( 0.000 11.317 7.508) 13.581 0.846 ( -0.000 13.018 -3.054) 13.371 1.416 ( -0.000 4.843 -0.743) 4.900 1.716 ( -0.000 15.559 2.066) 15.695 2.077 ( -0.000 3.054 -0.508) 3.096 2.939 ( 0.000 1.691 7.717) 7.900 3.503 ( -0.000 4.598 -2.207) 5.100 3.836 ( 0.000 -1.717 -0.277) 1.739 3.997 ( 0.000 -3.737 -0.657) 3.794 4.019 ( 0.000 -1.940 -0.030) 1.940 4.158 ( -0.000 4.533 -0.875) 4.617 4.642 ( 0.000 -2.396 1.504) 2.829 4.942 ( 0.000 -5.506 7.471) 9.281 5.168 ( 0.000 -10.938 4.480) 11.820 ======================= Grid point 675 (222/288) ======================= q-point: ( 0.43 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 3.840 8.231 7.826) 11.989 0.847 ( 11.762 15.970 -2.016) 19.936 1.018 ( 4.135 13.283 -1.872) 14.037 1.524 ( 6.524 4.981 -0.283) 8.213 1.850 ( -0.908 11.304 0.796) 11.368 2.111 ( -0.067 4.556 1.104) 4.688 3.047 ( 8.084 0.779 4.780) 9.424 3.480 ( -2.085 -4.429 1.564) 5.139 3.724 ( -7.303 -6.455 1.215) 9.822 3.937 ( -4.836 -1.785 -4.041) 6.550 4.001 ( 1.417 -5.118 2.205) 5.751 4.262 ( 3.933 11.321 -2.903) 12.332 4.611 ( -0.605 -3.577 0.564) 3.671 4.881 ( -2.043 -5.493 3.288) 6.720 5.022 ( -4.682 -11.509 3.511) 12.912 ======================= Grid point 676 (223/288) ======================= q-point: ( 0.50 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 9.549 7.891 5.028) 13.369 1.155 ( 2.973 13.362 0.061) 13.688 1.229 ( 10.867 7.403 -3.057) 13.500 1.700 ( 6.203 6.044 -0.786) 8.697 1.911 ( -1.402 5.090 1.038) 5.381 2.194 ( 2.897 7.534 1.518) 8.213 3.198 ( 3.423 3.219 2.135) 5.161 3.399 ( 0.974 -7.363 1.711) 7.621 3.508 ( -8.952 -7.356 1.062) 11.635 3.807 ( -5.731 -2.029 -2.065) 6.421 3.946 ( -1.194 -6.280 0.103) 6.393 4.449 ( 4.352 9.017 -1.637) 10.145 4.550 ( -1.901 -4.448 0.107) 4.839 4.782 ( -3.853 -5.055 0.484) 6.374 4.822 ( -5.085 -10.267 1.896) 11.613 ======================= Grid point 677 (224/288) ======================= q-point: ( 0.57 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 9.714 8.091 0.897) 12.674 1.236 ( -1.599 3.570 2.511) 4.648 1.463 ( 6.892 6.255 -1.570) 9.439 1.805 ( -2.438 7.509 -2.089) 8.166 1.950 ( 3.941 0.169 3.327) 5.161 2.360 ( 5.827 8.317 -0.330) 10.161 3.198 ( -6.837 5.557 1.540) 8.944 3.297 ( -5.605 -5.014 -1.268) 7.627 3.379 ( -1.446 -4.786 -0.736) 5.053 3.762 ( 4.202 -1.393 0.926) 4.523 3.850 ( -1.988 -6.304 -1.544) 6.788 4.440 ( -6.459 -3.970 0.771) 7.621 4.500 ( -4.583 1.788 -0.093) 4.920 4.668 ( -3.628 -5.708 0.280) 6.769 4.734 ( 5.263 -5.976 -0.342) 7.971 ======================= Grid point 678 (225/288) ======================= q-point: ( 0.64 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -4.488 1.513 1.038) 4.848 1.329 ( 4.048 5.897 -0.371) 7.162 1.586 ( 2.120 5.096 -0.989) 5.607 1.796 ( -4.407 6.237 0.029) 7.637 2.057 ( 5.473 1.262 2.485) 6.142 2.527 ( 5.408 5.072 -0.543) 7.434 3.109 ( -7.002 2.618 0.069) 7.476 3.231 ( 0.242 -4.942 -2.035) 5.350 3.270 ( -7.006 5.688 0.049) 9.024 3.760 ( -1.249 -4.346 -2.649) 5.241 3.878 ( 7.836 -0.647 1.514) 8.007 4.278 ( -7.768 -1.866 0.450) 8.001 4.427 ( -4.525 0.206 0.099) 4.530 4.560 ( -1.333 -5.609 -0.078) 5.766 4.769 ( 5.059 -8.020 0.347) 9.489 ======================= Grid point 679 (226/288) ======================= q-point: ( 0.71 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -4.313 3.786 -0.305) 5.747 1.390 ( -1.853 4.754 -1.583) 5.342 1.642 ( -2.170 6.734 -0.619) 7.102 1.813 ( -0.310 4.392 0.939) 4.502 2.151 ( 2.855 1.984 1.236) 3.690 2.640 ( 3.462 1.742 1.326) 4.096 3.031 ( -3.117 -0.832 -1.042) 3.390 3.150 ( -6.258 7.279 -1.281) 9.685 3.290 ( 2.616 -1.749 -0.366) 3.168 3.724 ( 1.002 -0.214 -0.680) 1.230 3.979 ( 2.230 0.524 0.315) 2.312 4.155 ( -5.279 0.869 -0.167) 5.353 4.345 ( -3.504 -2.020 -0.297) 4.056 4.540 ( 4.094 -3.142 0.296) 5.169 4.737 ( 1.890 -10.354 0.222) 10.528 ======================= Grid point 680 (227/288) ======================= q-point: (-0.21 0.36 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -2.284 5.887 -1.683) 6.535 1.387 ( -3.024 4.589 -1.130) 5.610 1.663 ( -2.963 6.846 0.154) 7.461 1.838 ( -1.730 2.802 0.532) 3.336 2.206 ( 1.140 1.844 -0.006) 2.168 2.669 ( -1.271 -1.324 2.927) 3.455 3.005 ( 1.253 1.372 -2.075) 2.785 3.166 ( -2.771 10.179 1.266) 10.625 3.279 ( 1.833 -6.892 -3.373) 7.889 3.793 ( 4.835 0.758 3.749) 6.165 3.938 ( -7.195 4.577 -3.640) 9.272 4.128 ( -0.974 1.255 0.570) 1.688 4.296 ( 0.882 -1.237 -0.732) 1.686 4.615 ( 7.486 -3.722 0.721) 8.391 4.644 ( -0.275 -9.711 -0.323) 9.720 ======================= Grid point 689 (228/288) ======================= q-point: ( 0.43 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.000 15.088 1.170) 15.133 0.862 ( -0.000 14.306 3.434) 14.713 1.155 ( -0.000 17.101 0.827) 17.121 1.491 ( -0.000 2.945 -0.265) 2.957 1.961 ( -0.000 8.287 -1.085) 8.358 2.168 ( -0.000 5.926 0.900) 5.994 2.972 ( 0.000 -1.226 2.549) 2.828 3.450 ( 0.000 -7.497 4.513) 8.751 3.719 ( 0.000 -9.409 -1.813) 9.582 3.937 ( 0.000 -3.242 2.825) 4.300 3.969 ( -0.000 -1.491 -2.731) 3.112 4.318 ( -0.000 8.969 -2.974) 9.449 4.574 ( 0.000 -5.543 1.381) 5.713 4.855 ( 0.000 -4.175 0.825) 4.256 4.961 ( 0.000 -10.199 2.523) 10.507 ======================= Grid point 690 (229/288) ======================= q-point: ( 0.50 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.451 12.739 5.121) 13.737 1.124 ( 9.820 10.830 -2.210) 14.785 1.295 ( -1.810 13.472 1.483) 13.674 1.605 ( 8.218 3.357 0.401) 8.886 2.006 ( -2.116 5.290 -1.249) 5.833 2.240 ( 0.930 7.359 0.594) 7.442 3.048 ( 9.756 -2.007 0.227) 9.963 3.362 ( -2.182 -7.663 4.126) 8.973 3.561 ( -5.216 -9.725 -1.540) 11.143 3.899 ( -2.112 -3.313 0.891) 4.029 3.906 ( -4.291 -1.355 -1.540) 4.757 4.422 ( 4.481 3.798 -1.624) 6.095 4.510 ( -0.015 -7.615 1.322) 7.729 4.795 ( -2.376 -5.395 0.037) 5.895 4.845 ( -5.125 -3.347 0.705) 6.162 ======================= Grid point 691 (230/288) ======================= q-point: ( 0.57 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 6.258 10.655 4.062) 13.007 1.284 ( 1.158 1.328 -0.707) 1.898 1.434 ( 4.194 10.457 -0.016) 11.267 1.780 ( 7.868 2.094 0.459) 8.155 1.999 ( -3.719 4.661 -1.065) 6.057 2.361 ( 3.653 8.297 -0.123) 9.066 3.229 ( 10.955 -3.723 -0.987) 11.612 3.262 ( -2.268 -3.297 2.169) 4.552 3.374 ( -4.959 -6.634 -0.886) 8.330 3.801 ( -6.665 3.493 -2.480) 7.923 3.820 ( -2.032 -6.269 1.102) 6.682 4.435 ( -0.028 -7.531 0.903) 7.585 4.506 ( 4.098 -3.098 -0.181) 5.141 4.665 ( -4.018 -6.329 0.491) 7.513 4.736 ( -7.467 1.800 -0.557) 7.701 ======================= Grid point 692 (231/288) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -0.745 -1.542 0.980) 1.973 1.289 ( 5.256 8.705 0.640) 10.188 1.588 ( 4.117 6.480 -0.083) 7.677 1.922 ( 4.506 3.483 -0.246) 5.701 1.978 ( -1.952 3.241 0.159) 3.787 2.502 ( 3.736 6.081 -0.479) 7.153 3.172 ( -2.157 -5.414 0.388) 5.841 3.192 ( -3.634 -4.482 -1.728) 6.024 3.422 ( 2.340 3.902 0.374) 4.566 3.738 ( -0.911 -2.875 -0.528) 3.062 3.776 ( 1.236 3.584 -0.782) 3.871 4.355 ( -2.692 -5.070 0.679) 5.780 4.477 ( -2.061 -2.752 0.345) 3.455 4.575 ( -2.616 -5.575 -0.281) 6.165 4.623 ( -2.336 -3.665 0.115) 4.347 ======================= Grid point 693 (232/288) ======================= q-point: ( 0.71 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -2.603 2.939 -0.281) 3.936 1.423 ( 2.320 3.986 -1.263) 4.782 1.729 ( 2.811 8.823 0.048) 9.260 1.919 ( -6.267 6.216 0.035) 8.827 2.078 ( 7.294 -0.345 1.168) 7.395 2.602 ( 3.048 2.515 0.173) 3.955 3.070 ( -3.276 -2.783 -0.684) 4.353 3.131 ( 0.720 -4.223 -1.267) 4.467 3.407 ( -5.434 1.324 0.223) 5.597 3.749 ( -0.691 6.595 0.604) 6.659 3.897 ( 7.547 2.358 -0.497) 7.922 4.251 ( -4.993 -1.340 0.260) 5.176 4.415 ( -6.591 -1.654 0.128) 6.797 4.459 ( 0.486 -4.000 0.072) 4.030 4.574 ( 3.540 -10.923 -0.293) 11.486 ======================= Grid point 694 (233/288) ======================= q-point: ( 0.79 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -2.847 7.536 -2.282) 8.373 1.466 ( -0.898 3.615 -1.466) 4.003 1.822 ( -4.259 10.394 0.296) 11.237 1.888 ( -1.642 2.690 0.762) 3.242 2.178 ( 3.891 0.110 0.197) 3.897 2.659 ( 1.782 -0.992 2.198) 2.999 3.010 ( -1.505 0.226 -1.681) 2.268 3.129 ( 3.809 -3.354 -1.959) 5.440 3.317 ( -3.873 -1.480 0.056) 4.147 3.820 ( -1.214 8.906 3.620) 9.690 4.028 ( 2.464 4.391 -1.448) 5.239 4.172 ( -3.620 0.523 0.213) 3.664 4.287 ( -3.168 -3.083 -1.087) 4.552 4.461 ( 3.903 -5.601 0.373) 6.838 4.526 ( 2.966 -9.180 -0.536) 9.662 ======================= Grid point 704 (234/288) ======================= q-point: ( 0.50 0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.000 12.795 0.534) 12.807 1.104 ( -0.000 7.618 1.096) 7.697 1.456 ( -0.000 10.221 0.964) 10.266 1.540 ( -0.000 2.429 0.167) 2.434 2.068 ( -0.000 4.174 -1.512) 4.439 2.309 ( -0.000 7.972 0.432) 7.984 2.923 ( -0.000 -3.154 -2.277) 3.890 3.319 ( 0.000 -6.135 3.007) 6.832 3.485 ( 0.000 -12.101 -1.962) 12.259 3.857 ( 0.000 -6.111 4.353) 7.503 3.974 ( -0.000 2.780 -2.754) 3.914 4.391 ( 0.000 -2.643 -0.448) 2.680 4.426 ( 0.000 -6.996 0.349) 7.005 4.755 ( 0.000 -6.612 0.441) 6.627 4.897 ( -0.000 3.187 -0.516) 3.229 ======================= Grid point 705 (235/288) ======================= q-point: ( 0.57 0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.595 6.808 2.705) 7.350 1.242 ( 4.226 3.608 -2.421) 6.061 1.497 ( -0.681 5.320 0.949) 5.446 1.662 ( 7.373 2.199 -0.118) 7.695 2.087 ( -1.507 3.949 -2.172) 4.752 2.405 ( 1.105 9.025 0.827) 9.130 2.986 ( 10.650 -2.713 -3.161) 11.436 3.266 ( -1.106 -2.916 1.324) 3.388 3.341 ( -2.526 -10.226 -1.079) 10.588 3.795 ( -1.243 -6.124 3.677) 7.250 3.952 ( -5.122 4.176 -2.114) 6.938 4.327 ( 1.490 -9.719 1.115) 9.896 4.419 ( 2.362 -2.154 -0.855) 3.309 4.669 ( -2.762 -5.562 0.308) 6.218 4.885 ( -5.392 3.250 -0.309) 6.303 ======================= Grid point 706 (236/288) ======================= q-point: ( 0.64 0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 3.878 -1.660 0.321) 4.230 1.321 ( 2.293 4.355 0.519) 4.949 1.573 ( 3.928 4.422 0.445) 5.932 1.799 ( 7.058 0.390 -0.286) 7.074 2.095 ( -2.345 5.146 -2.421) 6.151 2.520 ( 1.850 7.430 0.514) 7.674 3.119 ( 3.859 -4.599 -1.249) 6.132 3.210 ( -2.673 -5.602 0.224) 6.211 3.282 ( 7.897 0.066 -1.141) 7.980 3.725 ( -1.268 -3.342 1.847) 4.024 3.899 ( -5.550 5.934 -1.254) 8.221 4.276 ( 2.491 -7.884 0.807) 8.307 4.430 ( 2.405 -3.919 -0.235) 4.605 4.559 ( -4.344 -3.780 0.102) 5.759 4.771 ( -9.678 0.279 0.131) 9.683 ======================= Grid point 707 (237/288) ======================= q-point: ( 0.71 0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 3.662 -1.313 0.067) 3.891 1.415 ( 2.837 3.720 0.747) 4.738 1.726 ( 6.474 6.782 0.580) 9.393 1.920 ( 8.053 -1.789 -0.299) 8.255 2.088 ( -4.459 5.997 -1.412) 7.606 2.602 ( 0.704 4.231 -0.001) 4.289 3.069 ( -0.863 -4.394 -0.461) 4.501 3.124 ( -3.486 -1.883 0.548) 4.000 3.407 ( 3.494 -4.187 0.183) 5.456 3.756 ( 6.529 3.729 -1.217) 7.617 3.895 ( -2.230 7.379 0.094) 7.709 4.250 ( 1.501 -5.120 0.579) 5.367 4.417 ( 2.097 -7.032 -0.319) 7.345 4.459 ( -3.812 -1.053 0.054) 3.955 4.571 ( -11.338 -2.613 0.453) 11.644 ======================= Grid point 708 (238/288) ======================= q-point: ( 0.79 0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 2.704 4.683 -0.000) 5.407 1.485 ( 1.426 2.469 -0.000) 2.851 1.885 ( 3.304 5.722 -0.000) 6.607 2.020 ( 0.663 1.148 -0.000) 1.325 2.081 ( 1.824 3.158 -0.000) 3.647 2.632 ( 0.191 0.331 -0.000) 0.382 3.033 ( -0.290 -0.503 -0.000) 0.581 3.066 ( -0.791 -1.370 0.000) 1.582 3.334 ( -3.514 -6.087 -0.000) 7.029 3.951 ( 2.661 4.609 -0.000) 5.322 3.964 ( 5.499 9.526 0.000) 10.999 4.224 ( -0.835 -1.447 -0.000) 1.670 4.335 ( -4.713 -8.163 0.000) 9.426 4.379 ( -2.091 -3.622 -0.000) 4.183 4.418 ( -1.263 -2.187 -0.000) 2.525 ======================= Grid point 720 (239/288) ======================= q-point: ( 0.57 0.57 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.000 -1.845 -1.731) 2.530 1.245 ( -0.000 5.285 -0.617) 5.321 1.542 ( 0.000 -0.436 0.132) 0.455 1.615 ( -0.000 5.144 0.422) 5.161 2.119 ( -0.000 1.969 -2.814) 3.434 2.499 ( -0.000 9.689 1.603) 9.821 2.851 ( -0.000 -1.539 -5.122) 5.349 3.211 ( 0.000 -9.706 -0.798) 9.739 3.316 ( 0.000 0.884 1.319) 1.588 3.754 ( 0.000 -6.306 5.157) 8.146 4.027 ( -0.000 3.159 -1.673) 3.575 4.218 ( 0.000 -9.481 0.874) 9.521 4.381 ( -0.000 -1.136 -1.119) 1.595 4.647 ( 0.000 -3.750 0.078) 3.751 4.958 ( -0.000 1.385 -0.069) 1.387 ======================= Grid point 721 (240/288) ======================= q-point: ( 0.64 0.57 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.498 -3.991 -1.862) 4.432 1.303 ( 2.619 1.932 -0.440) 3.284 1.544 ( 2.166 0.081 0.918) 2.353 1.716 ( 4.512 3.744 -0.234) 5.868 2.135 ( 0.545 2.119 -2.712) 3.485 2.586 ( -0.192 7.674 0.754) 7.714 2.935 ( 10.566 -0.095 -4.236) 11.384 3.112 ( 0.324 -9.032 -0.015) 9.038 3.324 ( -3.533 4.444 1.188) 5.800 3.710 ( 0.151 -3.835 4.566) 5.964 4.018 ( -3.422 2.355 -1.359) 4.370 4.153 ( 2.561 -7.771 0.576) 8.203 4.373 ( 0.531 -1.984 -0.654) 2.156 4.600 ( -2.710 -0.646 -0.163) 2.791 4.906 ( -5.869 -1.602 0.122) 6.085 ======================= Grid point 722 (241/288) ======================= q-point: ( 0.71 0.57 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.698 -2.587 0.035) 5.363 1.379 ( 4.433 0.817 1.322) 4.697 1.639 ( 7.374 1.893 0.040) 7.613 1.818 ( 4.036 1.814 -0.578) 4.463 2.162 ( 0.095 2.839 -1.618) 3.269 2.648 ( -0.191 4.774 -0.694) 4.828 3.025 ( 0.431 -4.041 0.383) 4.082 3.143 ( 7.100 -0.711 0.372) 7.145 3.288 ( -0.778 0.027 0.192) 0.802 3.721 ( 1.122 2.275 0.219) 2.546 3.981 ( -1.194 1.267 -0.138) 1.746 4.152 ( 3.363 -3.959 0.534) 5.221 4.344 ( -0.244 -4.280 0.036) 4.287 4.543 ( -4.782 2.120 -0.322) 5.241 4.736 ( -10.062 -3.639 0.312) 10.704 ======================= Grid point 736 (242/288) ======================= q-point: ( 0.64 0.64 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 -3.614 -3.140) 4.788 1.290 ( -0.000 0.826 -1.592) 1.794 1.516 ( 0.000 -1.514 2.193) 2.665 1.719 ( -0.000 4.178 -0.174) 4.182 2.135 ( -0.000 1.341 -1.883) 2.312 2.660 ( -0.000 4.952 0.263) 4.959 2.826 ( -0.000 1.934 -5.886) 6.196 3.033 ( 0.000 -6.306 0.729) 6.348 3.435 ( 0.000 8.094 2.224) 8.394 3.669 ( 0.000 -4.900 6.679) 8.284 4.035 ( 0.000 -9.001 -0.414) 9.011 4.071 ( -0.000 1.814 -1.311) 2.238 4.355 ( -0.000 -1.333 -0.816) 1.563 4.637 ( -0.000 3.352 -0.504) 3.390 4.928 ( 0.000 -4.345 0.105) 4.347 ======================= Grid point 738 (243/288) ======================= q-point: (-0.29 -0.36 -0.79) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 1.289 -0.750 -1.452) 2.082 1.313 ( 2.748 0.061 -0.658) 2.826 1.550 ( 4.258 0.232 1.861) 4.652 1.778 ( 2.883 1.691 -0.543) 3.386 2.162 ( 1.461 1.902 -0.875) 2.552 2.683 ( -0.343 1.515 -1.677) 2.286 2.943 ( 10.778 2.580 -4.196) 11.850 2.994 ( 0.156 -2.048 1.604) 2.606 3.415 ( -8.296 1.779 3.972) 9.368 3.721 ( 4.543 3.296 4.092) 6.946 3.939 ( -0.317 -7.884 -0.815) 7.933 4.097 ( 1.617 0.677 -0.854) 1.950 4.330 ( -1.046 -1.600 -0.302) 1.935 4.654 ( -3.340 5.459 -0.846) 6.455 4.826 ( -5.491 -5.913 0.246) 8.073 ======================= Grid point 753 (244/288) ======================= q-point: (-0.29 -0.29 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.000 3.674 -2.452) 4.417 1.291 ( -0.000 0.594 -1.921) 2.011 1.516 ( 0.000 -0.144 3.582) 3.585 1.754 ( -0.000 -0.699 -0.799) 1.061 2.166 ( -0.000 2.244 -0.220) 2.255 2.678 ( -0.000 -2.333 -1.628) 2.845 2.865 ( -0.000 4.459 -5.635) 7.186 2.997 ( 0.000 1.997 1.398) 2.437 3.569 ( 0.000 -0.249 4.156) 4.164 3.633 ( 0.000 -2.229 7.637) 7.956 3.905 ( -0.000 0.036 -1.822) 1.822 4.082 ( -0.000 -0.080 -1.264) 1.266 4.330 ( -0.000 -0.223 -0.494) 0.542 4.735 ( -0.000 3.587 -1.747) 3.989 4.817 ( 0.000 -3.899 0.753) 3.971 ======================= Grid point 860 (245/288) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 -0.000 9.470) 9.470 0.429 ( 0.000 -0.000 9.470) 9.470 0.557 ( 0.000 -0.000 18.831) 18.831 1.235 ( -0.000 0.000 -1.799) 1.799 1.235 ( -0.000 0.000 -1.799) 1.799 2.039 ( -0.000 0.000 -4.509) 4.509 2.890 ( 0.000 -0.000 12.893) 12.893 2.890 ( 0.000 -0.000 12.893) 12.893 3.994 ( -0.000 0.000 -1.021) 1.021 3.994 ( -0.000 0.000 -1.021) 1.021 4.143 ( -0.000 0.000 -0.413) 0.413 4.143 ( -0.000 0.000 -0.413) 0.413 4.670 ( 0.000 -0.000 5.906) 5.906 5.042 ( 0.000 -0.000 17.389) 17.389 5.401 ( 0.000 -0.000 5.748) 5.748 ======================= Grid point 861 (246/288) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 6.969 4.023 8.003) 11.349 0.527 ( 3.331 1.923 3.519) 5.213 0.708 ( 8.138 4.698 6.916) 11.667 1.264 ( 3.790 2.188 -0.691) 4.430 1.388 ( 9.952 5.746 1.392) 11.576 2.026 ( 0.118 0.068 -2.815) 2.818 2.997 ( 4.281 2.472 9.990) 11.146 3.133 ( 17.177 9.917 1.778) 19.914 3.894 ( -5.139 -2.967 0.230) 5.938 4.012 ( -2.446 -1.412 -2.053) 3.492 4.077 ( -2.617 -1.511 3.070) 4.307 4.158 ( -0.419 -0.242 -0.946) 1.063 4.677 ( -0.387 -0.224 2.409) 2.450 5.045 ( -3.292 -1.900 14.317) 14.813 5.349 ( -5.768 -3.330 6.074) 9.015 ======================= Grid point 862 (247/288) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 7.779 4.491 -1.874) 9.176 0.712 ( 15.117 8.728 -0.608) 17.466 0.966 ( 13.900 8.025 -3.351) 16.396 1.370 ( 4.682 2.703 0.552) 5.434 1.634 ( 9.998 5.773 4.279) 12.313 2.040 ( 1.418 0.819 0.672) 1.770 3.100 ( 2.078 1.200 3.225) 4.020 3.489 ( 9.847 5.685 -3.824) 11.996 3.787 ( -3.599 -2.078 3.628) 5.517 3.870 ( -8.262 -4.770 2.045) 9.757 4.091 ( 4.078 2.355 1.047) 4.824 4.120 ( -2.472 -1.427 -1.459) 3.206 4.659 ( -1.488 -0.859 0.155) 1.725 4.966 ( -5.591 -3.228 6.756) 9.344 5.179 ( -9.626 -5.558 5.396) 12.356 ======================= Grid point 863 (248/288) ======================= q-point: ( 0.50 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 11.037 6.372 -3.496) 13.215 1.015 ( 11.045 6.377 -2.910) 13.082 1.288 ( 13.348 7.707 -6.854) 16.869 1.463 ( 3.081 1.779 1.093) 3.722 1.851 ( 7.717 4.455 4.880) 10.159 2.105 ( 4.195 2.422 3.927) 6.236 3.071 ( -4.488 -2.591 -2.697) 5.842 3.494 ( -6.538 -3.775 0.984) 7.614 3.679 ( -8.606 -4.969 1.623) 10.069 3.784 ( 2.229 1.287 6.427) 6.923 4.042 ( -3.855 -2.226 -1.988) 4.875 4.268 ( 8.375 4.835 -1.335) 9.763 4.603 ( -3.888 -2.245 -0.032) 4.490 4.839 ( -5.387 -3.110 0.926) 6.289 4.973 ( -7.901 -4.562 3.002) 9.605 ======================= Grid point 864 (249/288) ======================= q-point: ( 0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 9.161 5.289 -2.678) 10.912 1.180 ( 3.369 1.945 -4.294) 5.794 1.491 ( 5.262 3.038 -1.743) 6.321 1.526 ( 2.591 1.496 1.234) 3.236 2.001 ( 4.030 2.327 4.209) 6.275 2.275 ( 9.656 5.575 2.456) 11.417 2.927 ( -6.252 -3.610 -2.609) 7.676 3.335 ( -5.673 -3.275 0.996) 6.626 3.472 ( -9.276 -5.355 -0.379) 10.718 3.884 ( 4.153 2.398 5.168) 7.051 3.940 ( -4.143 -2.392 -2.939) 5.615 4.358 ( -1.083 -0.625 1.482) 1.939 4.458 ( -7.294 -4.211 -1.744) 8.601 4.743 ( -4.484 -2.589 1.260) 5.329 4.898 ( 1.712 0.989 -0.483) 2.035 ======================= Grid point 865 (250/288) ======================= q-point: ( 0.64 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -4.152 -2.397 -1.163) 4.934 1.243 ( 3.219 1.859 -0.415) 3.741 1.548 ( 0.408 0.235 -0.492) 0.681 1.612 ( 4.671 2.697 0.789) 5.451 2.075 ( 2.091 1.207 2.988) 3.842 2.507 ( 8.913 5.146 0.331) 10.297 2.809 ( -3.240 -1.871 0.331) 3.756 3.210 ( -7.913 -4.569 -0.434) 9.148 3.339 ( 1.286 0.742 -1.818) 2.347 3.825 ( -4.425 -2.555 -3.846) 6.396 3.993 ( 3.575 2.064 2.662) 4.912 4.225 ( -8.234 -4.754 0.079) 9.508 4.367 ( -1.316 -0.760 0.342) 1.557 4.647 ( -3.207 -1.852 0.049) 3.704 4.952 ( 1.160 0.670 0.651) 1.489 ======================= Grid point 866 (251/288) ======================= q-point: ( 0.71 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -3.462 -1.999 2.214) 4.570 1.278 ( 0.428 0.247 1.461) 1.542 1.535 ( -0.673 -0.388 -2.734) 2.843 1.716 ( 3.490 2.015 0.625) 4.078 2.123 ( 1.703 0.983 1.351) 2.386 2.658 ( 3.778 2.181 0.734) 4.424 2.790 ( 1.100 0.635 3.790) 3.997 3.040 ( -5.185 -2.994 -1.186) 6.104 3.454 ( 7.489 4.324 -2.812) 9.093 3.718 ( -3.677 -2.123 -5.979) 7.333 4.032 ( -8.308 -4.797 0.417) 9.602 4.060 ( 1.747 1.009 1.588) 2.567 4.349 ( -1.009 -0.582 0.766) 1.394 4.634 ( 2.601 1.502 0.321) 3.020 4.926 ( -3.585 -2.070 0.631) 4.188 ======================= Grid point 875 (252/288) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 -1.299 8.611) 8.709 0.497 ( 0.000 -0.027 15.676) 15.676 0.663 ( -0.000 3.516 -1.372) 3.775 1.304 ( -0.000 5.513 -1.597) 5.740 1.396 ( -0.000 15.513 2.331) 15.687 2.026 ( -0.000 1.430 -3.169) 3.477 2.938 ( 0.000 0.528 11.278) 11.291 3.200 ( -0.000 18.889 2.100) 19.005 3.904 ( 0.000 -4.497 1.431) 4.719 4.020 ( -0.000 -0.055 -3.929) 3.930 4.086 ( 0.000 -3.264 2.105) 3.884 4.151 ( -0.000 -0.739 -0.232) 0.775 4.679 ( 0.000 -0.970 1.206) 1.547 5.078 ( 0.000 -4.740 13.742) 14.536 5.365 ( 0.000 -6.711 6.343) 9.234 ======================= Grid point 876 (253/288) ======================= q-point: ( 0.43 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 10.522 5.985 0.739) 12.128 0.602 ( 6.289 5.014 8.228) 11.507 0.788 ( 9.063 6.906 -3.552) 11.935 1.395 ( 3.099 7.705 -0.874) 8.351 1.598 ( 4.179 13.026 3.120) 14.031 2.042 ( 0.322 2.581 -0.966) 2.775 3.046 ( 6.589 0.576 7.130) 9.725 3.413 ( 4.415 11.387 -2.692) 12.506 3.834 ( -3.768 -3.600 3.413) 6.230 3.958 ( -4.538 -1.945 -3.149) 5.856 4.069 ( 0.988 -1.083 2.844) 3.200 4.135 ( -0.829 -0.226 -0.658) 1.083 4.663 ( -0.538 -1.679 -0.055) 1.764 5.019 ( -3.376 -6.256 8.211) 10.861 5.250 ( -5.370 -9.299 5.466) 12.049 ======================= Grid point 877 (254/288) ======================= q-point: ( 0.50 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 9.426 4.523 0.988) 10.502 0.889 ( 11.224 10.857 -2.813) 15.867 1.066 ( 14.508 7.328 -4.199) 16.787 1.529 ( 1.587 10.026 -1.173) 10.218 1.793 ( 5.547 7.034 3.863) 9.755 2.091 ( 1.971 3.576 2.189) 4.633 3.136 ( -0.880 2.692 0.556) 2.886 3.499 ( 1.771 -2.890 -1.013) 3.537 3.697 ( -5.666 -9.008 4.999) 11.758 3.848 ( -5.464 -1.043 0.653) 5.601 4.052 ( -1.584 -4.218 -0.952) 4.605 4.226 ( 5.766 10.556 -0.215) 12.030 4.623 ( -1.624 -2.717 -0.343) 3.185 4.894 ( -5.112 -5.668 2.302) 7.972 5.044 ( -7.568 -10.108 3.571) 13.123 ======================= Grid point 878 (255/288) ======================= q-point: ( 0.57 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 11.297 5.581 -2.044) 12.765 1.120 ( 5.138 6.899 -1.569) 8.744 1.350 ( 11.218 4.385 -2.680) 12.339 1.624 ( -1.997 9.974 -1.689) 10.311 1.944 ( 5.534 1.963 3.841) 7.016 2.210 ( 5.706 6.161 2.824) 8.859 3.072 ( -8.982 4.501 -1.653) 10.182 3.403 ( -6.530 -5.437 0.237) 8.501 3.535 ( -4.803 -8.809 1.267) 10.113 3.812 ( 3.859 -2.067 4.064) 5.973 3.959 ( -3.062 -4.802 -2.067) 6.059 4.396 ( 0.563 6.888 0.315) 6.918 4.533 ( -5.612 -4.315 -0.471) 7.094 4.775 ( -2.891 -3.996 1.113) 5.056 4.861 ( -1.638 -6.968 0.127) 7.159 ======================= Grid point 879 (256/288) ======================= q-point: ( 0.64 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 2.038 0.676 -2.646) 3.408 1.214 ( 3.385 5.280 0.871) 6.332 1.512 ( 4.294 2.313 -0.911) 4.961 1.660 ( -2.715 7.399 0.088) 7.882 2.045 ( 3.905 0.652 3.376) 5.203 2.408 ( 8.316 6.355 0.287) 10.470 2.960 ( -9.515 7.225 0.219) 11.950 3.275 ( -3.109 -2.766 -0.165) 4.164 3.344 ( -6.306 -6.618 -1.126) 9.211 3.847 ( -3.286 -4.635 -3.015) 6.432 3.913 ( 6.858 -1.451 2.911) 7.590 4.333 ( -8.688 -3.312 0.526) 9.313 4.412 ( -3.711 0.833 -0.287) 3.814 4.669 ( -3.332 -5.032 0.304) 6.043 4.881 ( 5.418 -2.998 0.167) 6.195 ======================= Grid point 880 (257/288) ======================= q-point: ( 0.71 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -4.430 -1.488 1.329) 4.859 1.301 ( -0.101 3.729 0.088) 3.731 1.554 ( -0.766 1.883 -1.557) 2.560 1.713 ( 1.156 5.648 0.709) 5.809 2.115 ( 1.936 1.761 2.379) 3.537 2.589 ( 6.404 3.309 0.087) 7.208 2.910 ( -6.198 9.598 2.535) 11.703 3.116 ( -7.837 -3.939 -0.993) 8.827 3.334 ( 6.189 -1.006 -1.608) 6.473 3.744 ( -2.759 -2.497 -4.452) 5.802 4.006 ( 3.964 -1.536 1.866) 4.643 4.156 ( -8.200 -1.659 -0.273) 8.371 4.368 ( -2.054 -0.285 0.625) 2.166 4.599 ( 0.660 -2.747 0.080) 2.827 4.904 ( 1.602 -5.770 0.433) 6.004 ======================= Grid point 890 (258/288) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 9.632 4.788) 10.757 0.625 ( 0.000 8.456 8.307) 11.853 0.832 ( -0.000 14.180 -0.439) 14.187 1.409 ( -0.000 5.129 -1.156) 5.258 1.726 ( -0.000 14.623 0.348) 14.627 2.070 ( -0.000 3.965 -1.135) 4.125 2.998 ( 0.000 -0.008 7.764) 7.764 3.491 ( -0.000 7.148 -1.116) 7.234 3.844 ( 0.000 -3.524 1.996) 4.050 3.963 ( -0.000 -1.931 -5.846) 6.157 4.042 ( 0.000 -3.309 3.716) 4.975 4.152 ( -0.000 3.414 -0.840) 3.515 4.648 ( 0.000 -2.310 0.131) 2.314 4.993 ( 0.000 -8.027 5.795) 9.900 5.204 ( 0.000 -11.696 4.561) 12.554 ======================= Grid point 891 (259/288) ======================= q-point: ( 0.50 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 4.215 7.847 6.349) 10.938 0.840 ( 9.422 15.306 0.084) 17.973 1.011 ( 3.278 14.412 0.119) 14.781 1.521 ( 6.578 5.341 -0.258) 8.478 1.850 ( -0.282 10.222 -0.701) 10.249 2.116 ( 0.521 5.007 0.234) 5.039 3.083 ( 7.383 -0.565 4.475) 8.652 3.489 ( -2.746 -1.999 0.829) 3.496 3.734 ( -6.256 -7.874 1.243) 10.133 3.906 ( -3.594 -2.056 -4.100) 5.827 4.018 ( 0.042 -4.744 2.111) 5.193 4.248 ( 4.109 10.504 -1.214) 11.344 4.614 ( -0.895 -3.255 0.231) 3.384 4.901 ( -2.479 -7.157 1.980) 7.829 5.048 ( -4.840 -12.291 3.037) 13.554 ======================= Grid point 892 (260/288) ======================= q-point: ( 0.57 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.630 8.411 2.850) 11.708 1.157 ( 4.673 15.415 0.593) 16.119 1.207 ( 9.257 6.854 -2.477) 11.782 1.695 ( 5.170 6.721 -0.476) 8.493 1.917 ( 0.136 4.114 0.402) 4.136 2.205 ( 3.094 6.789 1.078) 7.539 3.211 ( 2.777 3.249 1.192) 4.437 3.408 ( -0.892 -5.870 0.727) 5.982 3.516 ( -7.729 -9.577 1.046) 12.351 3.794 ( -4.136 -2.929 -1.221) 5.213 3.947 ( -2.166 -5.861 0.094) 6.250 4.442 ( 4.800 9.233 -0.391) 10.414 4.551 ( -2.090 -4.277 0.068) 4.760 4.785 ( -3.778 -5.469 0.297) 6.654 4.834 ( -5.720 -10.947 1.110) 12.401 ======================= Grid point 893 (261/288) ======================= q-point: ( 0.64 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 7.934 8.797 -1.184) 11.905 1.255 ( -1.090 3.726 2.624) 4.686 1.450 ( 7.371 6.879 -1.782) 10.239 1.792 ( -2.284 7.662 -1.384) 8.114 1.971 ( 4.589 -0.249 2.491) 5.227 2.360 ( 5.568 7.609 0.116) 9.430 3.210 ( -7.826 6.727 1.519) 10.431 3.287 ( -4.624 -5.575 -1.306) 7.360 3.374 ( -2.513 -5.598 -0.640) 6.170 3.771 ( 5.492 -2.445 1.513) 6.199 3.839 ( -2.814 -6.011 -1.357) 6.774 4.443 ( -6.315 -4.070 0.081) 7.513 4.501 ( -4.789 2.318 0.350) 5.332 4.669 ( -3.670 -6.339 0.043) 7.325 4.732 ( 5.383 -5.735 -0.040) 7.866 ======================= Grid point 894 (262/288) ======================= q-point: ( 0.71 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -4.204 1.828 0.448) 4.606 1.325 ( 3.214 5.192 -0.590) 6.134 1.578 ( 1.932 5.412 -0.903) 5.817 1.797 ( -3.663 6.260 0.262) 7.257 2.076 ( 5.424 0.828 2.528) 6.041 2.523 ( 5.618 5.160 -0.441) 7.640 3.111 ( -6.640 1.786 0.657) 6.907 3.217 ( -2.203 -4.937 -1.516) 5.615 3.274 ( -4.913 6.334 0.911) 8.068 3.741 ( -1.736 -3.693 -2.283) 4.676 3.889 ( 7.984 -1.330 1.383) 8.212 4.280 ( -7.945 -1.810 -0.152) 8.151 4.428 ( -4.599 0.195 0.226) 4.609 4.559 ( -1.226 -5.655 -0.035) 5.786 4.771 ( 5.153 -8.099 0.070) 9.600 ======================= Grid point 906 (263/288) ======================= q-point: ( 0.50 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.000 14.300 2.775) 14.567 0.896 ( 0.000 12.945 5.441) 14.042 1.169 ( -0.000 17.285 2.898) 17.526 1.488 ( -0.000 3.217 -0.707) 3.294 1.946 ( -0.000 8.165 -2.727) 8.609 2.168 ( -0.000 6.124 -0.727) 6.167 2.994 ( 0.000 -3.311 3.327) 4.693 3.478 ( 0.000 -6.704 2.831) 7.277 3.709 ( 0.000 -10.109 -0.931) 10.152 3.922 ( -0.000 0.958 -4.896) 4.989 3.979 ( 0.000 -4.813 3.406) 5.897 4.298 ( -0.000 8.927 -2.353) 9.232 4.584 ( 0.000 -5.063 1.353) 5.241 4.858 ( 0.000 -5.566 -0.064) 5.567 4.980 ( 0.000 -10.952 2.195) 11.170 ======================= Grid point 907 (264/288) ======================= q-point: ( 0.57 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.187 12.101 5.133) 13.146 1.112 ( 8.094 10.119 -0.881) 12.988 1.310 ( -1.738 13.378 2.286) 13.682 1.609 ( 8.476 3.400 0.535) 9.148 1.992 ( -1.860 5.477 -2.395) 6.260 2.239 ( 1.157 7.314 -0.702) 7.438 3.052 ( 9.741 -3.695 0.858) 10.453 3.387 ( -2.214 -7.844 2.512) 8.529 3.551 ( -4.992 -10.113 -1.049) 11.327 3.874 ( -5.598 1.954 -4.009) 7.157 3.924 ( -1.440 -5.738 2.713) 6.508 4.411 ( 4.934 4.106 -1.334) 6.556 4.520 ( -0.335 -7.458 1.248) 7.569 4.792 ( -2.282 -4.563 -0.793) 5.163 4.852 ( -5.191 -5.061 1.078) 7.329 ======================= Grid point 908 (265/288) ======================= q-point: ( 0.64 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 5.136 10.642 2.933) 12.175 1.273 ( 2.833 1.136 -2.021) 3.661 1.438 ( 3.042 10.399 1.109) 10.891 1.784 ( 7.816 2.010 0.792) 8.109 1.988 ( -3.169 4.260 -1.809) 5.609 2.360 ( 3.554 8.305 -0.065) 9.034 3.221 ( 10.809 -3.467 -1.308) 11.427 3.276 ( -2.891 -5.512 1.655) 6.441 3.371 ( -4.154 -6.017 0.015) 7.311 3.784 ( -5.982 3.685 -2.030) 7.314 3.829 ( -2.987 -5.909 1.258) 6.740 4.441 ( -0.228 -7.447 0.539) 7.470 4.504 ( 4.407 -3.052 -0.363) 5.373 4.668 ( -3.981 -6.462 0.302) 7.596 4.733 ( -7.522 1.881 -0.266) 7.758 ======================= Grid point 909 (266/288) ======================= q-point: ( 0.71 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -1.067 -1.848 -0.000) 2.134 1.291 ( 5.042 8.733 -0.000) 10.084 1.588 ( 3.947 6.837 -0.000) 7.895 1.921 ( 2.667 4.619 -0.000) 5.333 1.979 ( 0.844 1.461 -0.000) 1.687 2.500 ( 3.587 6.212 -0.000) 7.173 3.175 ( -3.462 -5.996 -0.000) 6.923 3.185 ( -2.385 -4.131 -0.000) 4.770 3.423 ( 2.308 3.998 -0.000) 4.616 3.737 ( -1.500 -2.598 -0.000) 2.999 3.773 ( 1.868 3.235 -0.000) 3.736 4.358 ( -2.849 -4.935 -0.000) 5.698 4.478 ( -1.717 -2.975 -0.000) 3.435 4.574 ( -3.076 -5.327 -0.000) 6.151 4.624 ( -2.144 -3.714 0.000) 4.289 ======================= Grid point 922 (267/288) ======================= q-point: ( 0.57 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.000 12.098 1.638) 12.209 1.120 ( 0.000 6.077 2.955) 6.757 1.465 ( -0.000 9.182 1.492) 9.303 1.539 ( -0.000 2.698 -0.396) 2.727 2.053 ( -0.000 4.313 -2.586) 5.029 2.307 ( -0.000 8.761 -1.050) 8.823 2.912 ( 0.000 -4.930 -0.685) 4.977 3.335 ( 0.000 -6.703 1.262) 6.821 3.475 ( 0.000 -11.906 -0.813) 11.934 3.888 ( 0.000 -5.862 3.854) 7.016 3.951 ( -0.000 3.586 -3.551) 5.047 4.382 ( -0.000 -0.520 -1.535) 1.621 4.434 ( 0.000 -9.067 1.432) 9.179 4.756 ( 0.000 -6.288 -0.196) 6.291 4.895 ( -0.000 2.780 -0.093) 2.781 ======================= Grid point 923 (268/288) ======================= q-point: ( 0.64 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.140 4.758 3.192) 5.731 1.225 ( 3.733 4.218 -1.987) 5.973 1.505 ( -0.481 5.042 1.050) 5.173 1.661 ( 7.464 1.880 -0.157) 7.698 2.068 ( -1.470 3.670 -2.834) 4.865 2.409 ( 1.061 9.679 0.152) 9.738 2.968 ( 11.074 -3.772 -1.803) 11.837 3.273 ( -1.017 -3.835 0.508) 4.000 3.338 ( -2.627 -9.481 0.258) 9.842 3.822 ( -1.901 -5.711 3.521) 6.974 3.934 ( -4.997 4.754 -2.619) 7.378 4.333 ( 1.412 -9.665 0.484) 9.779 4.413 ( 2.609 -2.241 -0.504) 3.477 4.670 ( -2.751 -5.587 -0.006) 6.228 4.883 ( -5.345 3.360 -0.239) 6.318 ======================= Grid point 939 (269/288) ======================= q-point: (-0.36 -0.36 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 -3.293 -0.288) 3.305 1.242 ( -0.000 4.569 -0.105) 4.570 1.544 ( 0.000 -0.061 0.451) 0.455 1.615 ( -0.000 5.264 -0.210) 5.268 2.097 ( -0.000 1.987 -2.945) 3.553 2.507 ( -0.000 10.027 0.487) 10.038 2.821 ( -0.000 -2.672 -2.908) 3.949 3.208 ( 0.000 -9.590 0.018) 9.590 3.327 ( 0.000 1.173 1.510) 1.912 3.792 ( 0.000 -5.713 4.786) 7.453 4.012 ( -0.000 3.610 -2.317) 4.290 4.224 ( 0.000 -9.659 0.494) 9.672 4.373 ( -0.000 -1.141 -0.957) 1.489 4.647 ( 0.000 -3.822 -0.030) 3.822 4.956 ( -0.000 1.499 -0.379) 1.546 ======================= Grid point 1078 (270/288) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 -0.000 6.416) 6.416 0.489 ( 0.000 -0.000 6.416) 6.416 0.688 ( 0.000 -0.000 15.489) 15.489 1.222 ( -0.000 0.000 -1.475) 1.475 1.222 ( -0.000 0.000 -1.475) 1.475 2.004 ( -0.000 0.000 -4.483) 4.483 2.980 ( 0.000 -0.000 10.585) 10.585 2.980 ( 0.000 -0.000 10.585) 10.585 3.985 ( -0.000 0.000 -1.288) 1.288 3.985 ( -0.000 0.000 -1.288) 1.288 4.140 ( 0.000 0.000 -0.248) 0.248 4.140 ( 0.000 0.000 -0.248) 0.248 4.689 ( 0.000 -0.000 0.104) 0.104 5.168 ( 0.000 -0.000 15.257) 15.257 5.451 ( 0.000 -0.000 6.852) 6.852 ======================= Grid point 1079 (271/288) ======================= q-point: ( 0.43 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 3.367 1.944 9.031) 9.832 0.541 ( 1.585 0.915 0.177) 1.839 0.745 ( 4.651 2.685 2.613) 5.973 1.263 ( 4.222 2.438 0.299) 4.884 1.400 ( 11.227 6.482 1.944) 13.109 2.005 ( 1.070 0.618 -2.569) 2.851 3.058 ( 2.863 1.653 5.995) 6.846 3.163 ( 13.425 7.751 5.077) 16.312 3.901 ( -4.346 -2.509 1.702) 5.299 3.992 ( -2.057 -1.187 -3.017) 3.840 4.099 ( -1.702 -0.983 2.674) 3.318 4.149 ( -0.590 -0.340 -1.398) 1.555 4.681 ( -0.621 -0.358 -0.742) 1.032 5.143 ( -5.022 -2.900 11.053) 12.482 5.396 ( -6.029 -3.481 6.025) 9.207 ======================= Grid point 1080 (272/288) ======================= q-point: ( 0.50 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 7.124 4.113 -3.959) 9.129 0.705 ( 13.409 7.742 -0.970) 15.514 0.934 ( 11.996 6.926 -5.263) 14.818 1.377 ( 4.799 2.771 1.227) 5.676 1.668 ( 10.471 6.045 4.559) 12.922 2.046 ( 2.646 1.528 0.818) 3.163 3.110 ( 0.195 0.113 -0.568) 0.611 3.475 ( 9.383 5.418 -0.379) 10.842 3.822 ( -2.531 -1.461 5.495) 6.224 3.879 ( -6.959 -4.018 0.235) 8.039 4.106 ( 3.007 1.736 2.625) 4.353 4.107 ( -2.570 -1.484 -2.015) 3.587 4.656 ( -1.453 -0.839 -0.870) 1.890 5.009 ( -7.667 -4.426 4.539) 9.948 5.217 ( -10.111 -5.837 4.132) 12.384 ======================= Grid point 1081 (273/288) ======================= q-point: ( 0.57 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 11.261 6.501 -4.125) 13.641 0.984 ( 10.634 6.140 -5.172) 13.324 1.239 ( 14.029 8.099 -6.115) 17.314 1.472 ( 3.087 1.782 1.245) 3.776 1.888 ( 7.453 4.303 4.714) 9.813 2.134 ( 4.733 2.733 3.573) 6.529 3.047 ( -4.768 -2.753 -3.397) 6.470 3.498 ( -5.712 -3.298 -0.091) 6.596 3.692 ( -9.169 -5.294 1.637) 10.713 3.833 ( 2.034 1.174 6.504) 6.915 4.025 ( -3.994 -2.306 -2.510) 5.251 4.269 ( 8.129 4.693 1.146) 9.456 4.600 ( -3.862 -2.230 -0.648) 4.507 4.847 ( -5.818 -3.359 1.120) 6.811 4.990 ( -8.984 -5.187 1.227) 10.446 ======================= Grid point 1082 (274/288) ======================= q-point: ( 0.64 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 9.788 5.651 -2.411) 11.557 1.147 ( 4.061 2.345 -4.173) 6.277 1.477 ( 6.745 3.894 -1.814) 7.997 1.534 ( 2.511 1.450 0.905) 3.038 2.030 ( 3.899 2.251 3.426) 5.657 2.294 ( 8.536 4.928 2.283) 10.118 2.913 ( -5.491 -3.170 -1.009) 6.420 3.339 ( -5.942 -3.430 0.094) 6.861 3.471 ( -9.875 -5.701 0.149) 11.403 3.915 ( -4.000 -2.309 -2.245) 5.135 3.922 ( 3.027 1.748 3.260) 4.779 4.370 ( -0.376 -0.217 1.683) 1.738 4.445 ( -7.911 -4.567 -1.560) 9.267 4.752 ( -4.940 -2.852 0.894) 5.774 4.896 ( 1.961 1.132 -0.238) 2.277 ======================= Grid point 1094 (275/288) ======================= q-point: ( 0.43 0.43 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 -1.626 7.137) 7.320 0.600 ( 0.000 5.301 9.138) 10.565 0.649 ( 0.000 -4.396 -0.148) 4.399 1.292 ( -0.000 5.647 -1.754) 5.913 1.412 ( -0.000 15.840 1.793) 15.941 2.003 ( -0.000 2.135 -2.685) 3.431 3.015 ( 0.000 0.147 8.946) 8.947 3.217 ( -0.000 15.244 1.768) 15.347 3.919 ( 0.000 -3.398 2.520) 4.231 3.986 ( -0.000 -1.287 -4.886) 5.053 4.104 ( 0.000 -2.145 2.445) 3.253 4.145 ( -0.000 -0.586 -1.218) 1.351 4.678 ( -0.000 -0.884 -0.915) 1.272 5.167 ( 0.000 -6.446 9.318) 11.331 5.410 ( 0.000 -7.081 5.253) 8.817 ======================= Grid point 1095 (276/288) ======================= q-point: ( 0.50 0.43 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 7.486 6.707 0.240) 10.054 0.660 ( 1.869 4.002 6.539) 7.891 0.761 ( 9.332 7.196 -3.510) 12.296 1.389 ( 3.521 7.485 -0.574) 8.292 1.617 ( 5.169 12.279 1.927) 13.462 2.035 ( 1.199 3.139 -0.736) 3.440 3.090 ( 4.073 0.706 4.180) 5.879 3.402 ( 4.342 10.098 -0.743) 11.017 3.863 ( -3.247 -3.618 3.961) 6.271 3.932 ( -2.659 -2.154 -3.716) 5.051 4.090 ( 0.297 -1.717 2.488) 3.038 4.128 ( -0.721 0.470 -1.166) 1.450 4.659 ( -0.643 -1.465 -0.707) 1.749 5.069 ( -4.465 -7.928 4.734) 10.257 5.286 ( -5.591 -9.776 3.579) 11.817 ======================= Grid point 1096 (277/288) ======================= q-point: ( 0.57 0.43 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 7.177 6.708 -1.626) 9.957 0.868 ( 10.435 11.182 -2.782) 15.546 1.038 ( 13.498 8.285 -3.216) 16.162 1.522 ( 1.525 9.365 -0.550) 9.505 1.820 ( 6.487 6.066 3.176) 9.432 2.106 ( 3.004 3.717 1.606) 5.042 3.132 ( -2.970 3.531 -1.641) 4.897 3.495 ( 1.844 -2.763 -0.283) 3.334 3.727 ( -5.299 -9.367 2.867) 11.137 3.857 ( -3.271 -1.878 1.940) 4.241 4.043 ( -2.428 -3.792 -1.295) 4.685 4.231 ( 5.808 9.756 1.106) 11.408 4.619 ( -1.630 -2.525 -0.544) 3.054 4.908 ( -5.836 -6.405 1.158) 8.742 5.063 ( -8.094 -10.593 1.439) 13.409 ======================= Grid point 1097 (278/288) ======================= q-point: ( 0.64 0.43 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 10.451 6.142 -3.940) 12.746 1.111 ( 4.901 9.474 -0.645) 10.686 1.329 ( 12.009 4.907 -2.781) 13.268 1.614 ( -1.558 9.456 -0.941) 9.630 1.971 ( 5.646 1.554 3.187) 6.667 2.229 ( 5.658 5.239 2.096) 7.991 3.060 ( -8.906 5.572 -1.338) 10.591 3.400 ( -5.999 -5.724 -0.955) 8.347 3.544 ( -5.997 -9.229 1.055) 11.056 3.843 ( 4.498 -3.093 4.170) 6.869 3.943 ( -3.636 -4.534 -2.372) 6.277 4.402 ( 0.935 6.753 1.037) 6.896 4.528 ( -5.978 -4.228 -0.867) 7.373 4.784 ( -2.639 -4.015 1.203) 4.953 4.859 ( -2.201 -7.307 -0.679) 7.661 ======================= Grid point 1110 (279/288) ======================= q-point: ( 0.50 0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 8.481 5.436) 10.074 0.676 ( 0.000 8.495 4.702) 9.710 0.845 ( 0.000 14.583 4.097) 15.148 1.399 ( -0.000 5.373 -1.452) 5.565 1.721 ( -0.000 13.577 -1.764) 13.691 2.061 ( -0.000 4.392 -1.265) 4.570 3.052 ( 0.000 -0.983 6.463) 6.537 3.484 ( -0.000 8.425 -0.872) 8.470 3.861 ( 0.000 -4.983 2.237) 5.462 3.916 ( -0.000 -1.815 -6.481) 6.730 4.068 ( 0.000 -3.221 3.185) 4.529 4.143 ( -0.000 3.164 -1.747) 3.615 4.647 ( 0.000 -1.879 -0.012) 1.879 5.025 ( 0.000 -9.708 2.663) 10.067 5.231 ( 0.000 -12.174 2.386) 12.406 ======================= Grid point 1111 (280/288) ======================= q-point: ( 0.57 0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.873 8.665 3.858) 10.246 0.848 ( 6.526 14.519 2.106) 16.057 1.019 ( 1.988 15.289 1.877) 15.532 1.520 ( 6.865 5.682 0.013) 8.911 1.840 ( 0.718 9.281 -2.088) 9.540 2.115 ( 1.169 5.011 -0.726) 5.196 3.113 ( 6.161 -1.171 3.397) 7.132 3.493 ( -3.156 -0.482 0.289) 3.205 3.739 ( -5.737 -8.897 -0.208) 10.589 3.878 ( -1.943 -2.600 -3.422) 4.716 4.032 ( -1.103 -4.414 1.733) 4.869 4.239 ( 4.748 10.014 -1.142) 11.141 4.616 ( -1.148 -2.843 0.336) 3.084 4.910 ( -2.695 -8.195 0.411) 8.637 5.064 ( -5.045 -12.598 1.100) 13.615 ======================= Grid point 1112 (281/288) ======================= q-point: ( 0.64 0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 5.459 9.455 -0.000) 10.918 1.161 ( 8.981 15.555 -0.000) 17.961 1.197 ( 4.373 7.574 0.000) 8.745 1.694 ( 4.212 7.295 -0.000) 8.423 1.918 ( 1.799 3.115 -0.000) 3.597 2.209 ( 3.634 6.294 -0.000) 7.268 3.215 ( 2.051 3.552 -0.000) 4.102 3.411 ( -2.707 -4.689 -0.000) 5.414 3.520 ( -6.324 -10.954 -0.000) 12.649 3.789 ( -2.288 -3.963 -0.000) 4.576 3.947 ( -3.100 -5.370 -0.000) 6.201 4.441 ( 5.229 9.056 0.000) 10.457 4.551 ( -2.343 -4.059 -0.000) 4.687 4.787 ( -3.360 -5.819 -0.000) 6.720 4.838 ( -6.347 -10.993 -0.000) 12.694 ======================= Grid point 1126 (282/288) ======================= q-point: ( 0.57 0.57 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 13.558 3.852) 14.095 0.940 ( 0.000 12.237 6.072) 13.661 1.198 ( 0.000 16.925 4.736) 17.575 1.481 ( -0.000 3.438 -1.079) 3.603 1.921 ( -0.000 8.282 -4.003) 9.198 2.157 ( -0.000 5.974 -2.339) 6.416 3.021 ( 0.000 -4.819 3.600) 6.015 3.493 ( 0.000 -6.349 1.244) 6.470 3.702 ( 0.000 -10.593 -1.027) 10.643 3.881 ( -0.000 1.763 -5.993) 6.247 4.004 ( 0.000 -4.753 3.072) 5.659 4.281 ( -0.000 9.032 -2.106) 9.275 4.594 ( 0.000 -4.616 1.117) 4.749 4.855 ( 0.000 -6.489 -0.797) 6.538 4.991 ( 0.000 -11.040 0.764) 11.067 ======================= Grid point 1300 (283/288) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 -0.000 3.241) 3.241 0.525 ( 0.000 -0.000 3.241) 3.241 0.782 ( 0.000 -0.000 8.961) 8.961 1.213 ( -0.000 0.000 -0.833) 0.833 1.213 ( -0.000 0.000 -0.833) 0.833 1.975 ( -0.000 0.000 -2.928) 2.928 3.044 ( 0.000 -0.000 6.011) 6.011 3.044 ( 0.000 -0.000 6.011) 6.011 3.976 ( -0.000 0.000 -0.943) 0.943 3.976 ( -0.000 0.000 -0.943) 0.943 4.139 ( -0.000 0.000 -0.099) 0.099 4.139 ( -0.000 -0.000 -0.099) 0.099 4.683 ( -0.000 0.000 -1.202) 1.202 5.260 ( 0.000 -0.000 8.560) 8.560 5.496 ( 0.000 -0.000 4.561) 4.561 ======================= Grid point 1301 (284/288) ======================= q-point: ( 0.50 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.106 0.061 -2.799) 2.802 0.535 ( 2.036 1.175 8.337) 8.662 0.744 ( 1.230 0.710 -3.034) 3.349 1.268 ( 4.609 2.661 1.136) 5.441 1.414 ( 12.414 7.167 1.521) 14.415 1.990 ( 1.817 1.049 -1.206) 2.420 3.084 ( 1.459 0.842 0.644) 1.803 3.199 ( 11.708 6.759 4.148) 14.141 3.920 ( -3.253 -1.878 3.326) 5.017 3.967 ( -1.891 -1.092 -3.513) 4.137 4.117 ( -1.068 -0.617 2.307) 2.616 4.137 ( -0.861 -0.497 -1.803) 2.059 4.674 ( -0.581 -0.335 -0.875) 1.103 5.204 ( -6.080 -3.510 4.835) 8.524 5.431 ( -6.259 -3.613 2.944) 7.804 ======================= Grid point 1302 (285/288) ======================= q-point: ( 0.57 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 6.953 4.015 -5.179) 9.554 0.697 ( 10.383 5.995 -1.501) 12.083 0.888 ( 11.732 6.774 -6.517) 15.033 1.388 ( 4.784 2.762 1.517) 5.729 1.700 ( 11.009 6.356 3.681) 13.235 2.052 ( 3.537 2.042 1.024) 4.211 3.092 ( -0.827 -0.478 -3.974) 4.088 3.477 ( 8.314 4.800 0.802) 9.634 3.867 ( -1.837 -1.061 6.433) 6.773 3.874 ( -5.581 -3.222 -1.302) 6.575 4.090 ( -2.673 -1.544 -2.585) 4.026 4.126 ( 2.732 1.577 2.546) 4.054 4.650 ( -1.412 -0.815 -0.615) 1.742 5.031 ( -8.680 -5.012 1.157) 10.090 5.237 ( -10.515 -6.071 1.006) 12.184 ======================= Grid point 1316 (286/288) ======================= q-point: ( 0.50 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -1.087 5.223) 5.335 0.591 ( -0.000 3.646 -6.171) 7.168 0.700 ( 0.000 -2.625 8.256) 8.663 1.279 ( -0.000 5.592 -1.626) 5.823 1.420 ( -0.000 15.365 0.145) 15.366 1.989 ( -0.000 2.416 -0.959) 2.600 3.068 ( 0.000 0.535 4.741) 4.771 3.220 ( -0.000 13.477 -1.160) 13.527 3.941 ( 0.000 -2.523 3.319) 4.169 3.950 ( -0.000 -2.458 -4.542) 5.164 4.122 ( 0.000 -1.457 2.173) 2.617 4.133 ( -0.000 -0.771 -1.867) 2.019 4.671 ( -0.000 -0.704 -0.394) 0.806 5.212 ( 0.000 -7.239 2.528) 7.668 5.437 ( 0.000 -7.287 1.526) 7.445 ======================= Grid point 1317 (287/288) ======================= q-point: ( 0.57 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 4.306 7.458 -0.000) 8.612 0.690 ( 0.997 1.727 -0.000) 1.994 0.743 ( 6.461 11.190 -0.000) 12.921 1.387 ( 4.126 7.146 -0.000) 8.252 1.625 ( 6.555 11.353 -0.000) 13.110 2.032 ( 1.842 3.190 -0.000) 3.683 3.106 ( 1.097 1.900 0.000) 2.194 3.399 ( 5.233 9.064 -0.000) 10.466 3.885 ( -3.076 -5.328 -0.000) 6.152 3.910 ( -0.712 -1.233 -0.000) 1.424 4.102 ( -1.261 -2.184 -0.000) 2.522 4.122 ( 0.624 1.081 0.000) 1.248 4.656 ( -0.741 -1.283 -0.000) 1.481 5.087 ( -4.909 -8.502 -0.000) 9.818 5.300 ( -5.739 -9.941 -0.000) 11.479 ======================= Grid point 1527 (288/288) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -0.000 0.000) 0.000 0.537 ( 0.000 -0.000 0.000) 0.000 0.816 ( 0.000 -0.000 0.000) 0.000 1.210 ( 0.000 -0.000 0.000) 0.000 1.210 ( 0.000 -0.000 0.000) 0.000 1.964 ( 0.000 -0.000 0.000) 0.000 3.067 ( -0.000 -0.000 0.000) 0.000 3.067 ( 0.000 -0.000 0.000) 0.000 3.972 ( 0.000 -0.000 0.000) 0.000 3.972 ( 0.000 -0.000 0.000) 0.000 4.139 ( 0.000 -0.000 0.000) 0.000 4.139 ( 0.000 -0.000 0.000) 0.000 4.677 ( 0.000 -0.000 0.000) 0.000 5.293 ( 0.000 -0.000 0.000) 0.000 5.514 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/41160 10.0 39.335 39.335 14.636 -0.000 -0.000 -0.000 3/41160 20.0 29.235 29.235 6.270 0.000 -0.000 -0.000 3/41160 30.0 19.296 19.296 3.855 0.000 -0.000 -0.000 3/41160 40.0 13.478 13.478 2.760 0.000 -0.000 -0.000 3/41160 50.0 10.209 10.209 2.183 0.000 -0.000 -0.000 3/41160 60.0 8.220 8.220 1.832 0.000 -0.000 -0.000 3/41160 70.0 6.901 6.901 1.592 0.000 -0.000 -0.000 3/41160 80.0 5.963 5.963 1.415 0.000 -0.000 -0.000 3/41160 90.0 5.260 5.260 1.276 0.000 -0.000 -0.000 3/41160 100.0 4.713 4.713 1.164 0.000 -0.000 -0.000 3/41160 110.0 4.272 4.272 1.070 0.000 -0.000 -0.000 3/41160 120.0 3.910 3.910 0.991 0.000 -0.000 -0.000 3/41160 130.0 3.606 3.606 0.923 0.000 -0.000 -0.000 3/41160 140.0 3.347 3.347 0.863 0.000 -0.000 -0.000 3/41160 150.0 3.123 3.123 0.811 0.000 -0.000 -0.000 3/41160 160.0 2.928 2.928 0.765 0.000 -0.000 -0.000 3/41160 170.0 2.757 2.757 0.723 0.000 -0.000 -0.000 3/41160 180.0 2.604 2.604 0.686 0.000 -0.000 -0.000 3/41160 190.0 2.468 2.468 0.653 0.000 -0.000 -0.000 3/41160 200.0 2.345 2.345 0.622 0.000 -0.000 -0.000 3/41160 210.0 2.234 2.234 0.594 0.000 -0.000 -0.000 3/41160 220.0 2.134 2.134 0.569 0.000 -0.000 -0.000 3/41160 230.0 2.042 2.042 0.546 0.000 -0.000 -0.000 3/41160 240.0 1.957 1.957 0.524 0.000 -0.000 -0.000 3/41160 250.0 1.880 1.880 0.504 0.000 -0.000 -0.000 3/41160 260.0 1.808 1.808 0.486 0.000 -0.000 -0.000 3/41160 270.0 1.742 1.742 0.469 0.000 -0.000 -0.000 3/41160 280.0 1.680 1.680 0.453 0.000 -0.000 -0.000 3/41160 290.0 1.623 1.623 0.438 0.000 -0.000 -0.000 3/41160 300.0 1.569 1.569 0.424 0.000 -0.000 -0.000 3/41160 310.0 1.519 1.519 0.411 0.000 -0.000 -0.000 3/41160 320.0 1.472 1.472 0.398 0.000 -0.000 -0.000 3/41160 330.0 1.428 1.428 0.387 0.000 -0.000 -0.000 3/41160 340.0 1.386 1.386 0.376 0.000 -0.000 -0.000 3/41160 350.0 1.347 1.347 0.365 0.000 -0.000 -0.000 3/41160 360.0 1.310 1.310 0.355 0.000 -0.000 -0.000 3/41160 370.0 1.275 1.275 0.346 0.000 -0.000 -0.000 3/41160 380.0 1.242 1.242 0.337 0.000 -0.000 -0.000 3/41160 390.0 1.210 1.210 0.329 0.000 -0.000 -0.000 3/41160 400.0 1.180 1.180 0.321 0.000 -0.000 -0.000 3/41160 410.0 1.151 1.151 0.313 0.000 -0.000 -0.000 3/41160 420.0 1.124 1.124 0.306 0.000 -0.000 -0.000 3/41160 430.0 1.098 1.098 0.299 0.000 -0.000 -0.000 3/41160 440.0 1.074 1.074 0.292 0.000 -0.000 -0.000 3/41160 450.0 1.050 1.050 0.286 0.000 -0.000 -0.000 3/41160 460.0 1.027 1.027 0.280 0.000 -0.000 -0.000 3/41160 470.0 1.006 1.006 0.274 0.000 -0.000 -0.000 3/41160 480.0 0.985 0.985 0.269 0.000 -0.000 -0.000 3/41160 490.0 0.965 0.965 0.263 0.000 -0.000 -0.000 3/41160 500.0 0.946 0.946 0.258 0.000 -0.000 -0.000 3/41160 510.0 0.927 0.927 0.253 0.000 -0.000 -0.000 3/41160 520.0 0.910 0.910 0.248 0.000 -0.000 -0.000 3/41160 530.0 0.893 0.893 0.244 0.000 -0.000 -0.000 3/41160 540.0 0.876 0.876 0.239 0.000 -0.000 -0.000 3/41160 550.0 0.860 0.860 0.235 0.000 -0.000 -0.000 3/41160 560.0 0.845 0.845 0.231 0.000 -0.000 -0.000 3/41160 570.0 0.830 0.830 0.227 0.000 -0.000 -0.000 3/41160 580.0 0.816 0.816 0.223 0.000 -0.000 -0.000 3/41160 590.0 0.802 0.802 0.219 0.000 -0.000 -0.000 3/41160 600.0 0.789 0.789 0.216 0.000 -0.000 -0.000 3/41160 610.0 0.776 0.776 0.212 0.000 -0.000 -0.000 3/41160 620.0 0.764 0.764 0.209 0.000 -0.000 -0.000 3/41160 630.0 0.752 0.752 0.206 0.000 -0.000 -0.000 3/41160 640.0 0.740 0.740 0.203 0.000 -0.000 -0.000 3/41160 650.0 0.729 0.729 0.200 0.000 -0.000 -0.000 3/41160 660.0 0.718 0.718 0.197 0.000 -0.000 -0.000 3/41160 670.0 0.707 0.707 0.194 0.000 -0.000 -0.000 3/41160 680.0 0.697 0.697 0.191 0.000 -0.000 -0.000 3/41160 690.0 0.687 0.687 0.188 0.000 -0.000 -0.000 3/41160 700.0 0.677 0.677 0.185 0.000 -0.000 -0.000 3/41160 710.0 0.668 0.668 0.183 0.000 -0.000 -0.000 3/41160 720.0 0.658 0.658 0.180 0.000 -0.000 -0.000 3/41160 730.0 0.649 0.649 0.178 0.000 -0.000 -0.000 3/41160 740.0 0.641 0.641 0.176 0.000 -0.000 -0.000 3/41160 750.0 0.632 0.632 0.173 0.000 -0.000 -0.000 3/41160 760.0 0.624 0.624 0.171 0.000 -0.000 -0.000 3/41160 770.0 0.616 0.616 0.169 0.000 -0.000 -0.000 3/41160 780.0 0.608 0.608 0.167 0.000 -0.000 -0.000 3/41160 790.0 0.600 0.600 0.165 0.000 -0.000 -0.000 3/41160 800.0 0.593 0.593 0.163 0.000 -0.000 -0.000 3/41160 810.0 0.586 0.586 0.161 0.000 -0.000 -0.000 3/41160 820.0 0.578 0.578 0.159 0.000 -0.000 -0.000 3/41160 830.0 0.572 0.572 0.157 0.000 -0.000 -0.000 3/41160 840.0 0.565 0.565 0.155 0.000 -0.000 -0.000 3/41160 850.0 0.558 0.558 0.153 0.000 -0.000 -0.000 3/41160 860.0 0.552 0.552 0.151 0.000 -0.000 -0.000 3/41160 870.0 0.545 0.545 0.150 0.000 -0.000 -0.000 3/41160 880.0 0.539 0.539 0.148 0.000 -0.000 -0.000 3/41160 890.0 0.533 0.533 0.146 0.000 -0.000 -0.000 3/41160 900.0 0.527 0.527 0.145 0.000 -0.000 -0.000 3/41160 910.0 0.522 0.522 0.143 0.000 -0.000 -0.000 3/41160 920.0 0.516 0.516 0.142 0.000 -0.000 -0.000 3/41160 930.0 0.510 0.510 0.140 0.000 -0.000 -0.000 3/41160 940.0 0.505 0.505 0.139 0.000 -0.000 -0.000 3/41160 950.0 0.500 0.500 0.137 0.000 -0.000 -0.000 3/41160 960.0 0.494 0.494 0.136 0.000 -0.000 -0.000 3/41160 970.0 0.489 0.489 0.134 0.000 -0.000 -0.000 3/41160 980.0 0.484 0.484 0.133 0.000 -0.000 -0.000 3/41160 990.0 0.480 0.480 0.132 0.000 -0.000 -0.000 3/41160 1000.0 0.475 0.475 0.130 0.000 -0.000 -0.000 3/41160 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:25:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|