# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/50dda255-471b-4a3a-9313-bc94f701d5ad/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for BaBiClO2 / Cmcm (63) / materials id 552806](https://mdr.nims.go.jp/datasets/8f671240-4238-4994-87ff-d24cb1e6e7f2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:53:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a 2.946924180000000 -6.450726814999999 0.000000000000000 b 2.946924180000000 6.450726814999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.703618109999998Atomic positions (fractional): *1 Ba 0.62012453583532 0.37987546416468 0.75000000000000 137.327 2 Ba 0.37987546416468 0.62012453583532 0.25000000000000 137.327 *3 Cl 0.25360169963951 0.74639830036049 0.75000000000000 35.453 4 Cl 0.74639830036049 0.25360169963951 0.25000000000000 35.453 *5 O 0.77162005485676 0.77162005485676 0.50000000000000 15.999 6 O 0.22837994514324 0.22837994514324 0.50000000000000 15.999 7 O 0.77162005485676 0.77162005485676 0.00000000000000 15.999 8 O 0.22837994514324 0.22837994514324 0.00000000000000 15.999 *9 Bi 0.92279254484830 0.07720745515170 0.75000000000000 208.980 10 Bi 0.07720745515170 0.92279254484830 0.25000000000000 208.980-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.893848360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901453629999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.703618109999999Atomic positions (fractional): *1 Ba 0.00000000000000 0.37987546416468 0.75000000000000 137.327 > 1 2 Ba 0.50000000000000 0.12012453583532 0.25000000000000 137.327 > 2 3 Ba 0.50000000000000 0.87987546416468 0.75000000000000 137.327 > 1 4 Ba 0.00000000000000 0.62012453583532 0.25000000000000 137.327 > 2 *5 Cl 0.50000000000000 0.24639830036049 0.75000000000000 35.453 > 3 6 Cl 0.00000000000000 0.25360169963951 0.25000000000000 35.453 > 4 7 Cl 0.00000000000000 0.74639830036049 0.75000000000000 35.453 > 3 8 Cl 0.50000000000000 0.75360169963951 0.25000000000000 35.453 > 4 *9 O 0.77162005485676 0.00000000000000 0.50000000000000 15.999 > 5 10 O 0.22837994514324 0.00000000000000 0.50000000000000 15.999 > 6 11 O 0.77162005485676 0.00000000000000 0.00000000000000 15.999 > 7 12 O 0.22837994514324 0.00000000000000 0.00000000000000 15.999 > 8 13 O 0.27162005485676 0.50000000000000 0.50000000000000 15.999 > 5 14 O 0.72837994514324 0.50000000000000 0.50000000000000 15.999 > 6 15 O 0.27162005485676 0.50000000000000 0.00000000000000 15.999 > 7 16 O 0.72837994514324 0.50000000000000 0.00000000000000 15.999 > 8 *17 Bi 0.00000000000000 0.07720745515170 0.75000000000000 208.980 > 9 18 Bi 0.50000000000000 0.42279254484830 0.25000000000000 208.980 > 10 19 Bi 0.50000000000000 0.57720745515170 0.75000000000000 208.980 > 9 20 Bi 0.00000000000000 0.92279254484830 0.25000000000000 208.980 > 10-------------------------------- super cell --------------------------------Lattice vectors: a 11.787696720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901453629999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.110854329999995Atomic positions (fractional): *1 Ba 0.00000000000000 0.37987546416468 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.37987546416468 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.37987546416468 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.37987546416468 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.37987546416468 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.37987546416468 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.12012453583532 0.08333333333333 137.327 > 2 8 Ba 0.75000000000000 0.12012453583532 0.08333333333333 137.327 > 2 9 Ba 0.25000000000000 0.12012453583532 0.41666666666667 137.327 > 2 10 Ba 0.75000000000000 0.12012453583532 0.41666666666667 137.327 > 2 11 Ba 0.25000000000000 0.12012453583532 0.75000000000000 137.327 > 2 12 Ba 0.75000000000000 0.12012453583532 0.75000000000000 137.327 > 2 13 Ba 0.25000000000000 0.87987546416468 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.87987546416468 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.87987546416468 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.87987546416468 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.87987546416468 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.87987546416468 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.62012453583532 0.08333333333333 137.327 > 2 20 Ba 0.50000000000000 0.62012453583532 0.08333333333333 137.327 > 2 21 Ba 0.00000000000000 0.62012453583532 0.41666666666667 137.327 > 2 22 Ba 0.50000000000000 0.62012453583532 0.41666666666667 137.327 > 2 23 Ba 0.00000000000000 0.62012453583532 0.75000000000000 137.327 > 2 24 Ba 0.50000000000000 0.62012453583532 0.75000000000000 137.327 > 2 *25 Cl 0.25000000000000 0.24639830036049 0.25000000000000 35.453 > 3 26 Cl 0.75000000000000 0.24639830036049 0.25000000000000 35.453 > 3 27 Cl 0.25000000000000 0.24639830036049 0.58333333333333 35.453 > 3 28 Cl 0.75000000000000 0.24639830036049 0.58333333333333 35.453 > 3 29 Cl 0.25000000000000 0.24639830036049 0.91666666666667 35.453 > 3 30 Cl 0.75000000000000 0.24639830036049 0.91666666666667 35.453 > 3 31 Cl 0.00000000000000 0.25360169963951 0.08333333333333 35.453 > 4 32 Cl 0.50000000000000 0.25360169963951 0.08333333333333 35.453 > 4 33 Cl 0.00000000000000 0.25360169963951 0.41666666666667 35.453 > 4 34 Cl 0.50000000000000 0.25360169963951 0.41666666666667 35.453 > 4 35 Cl 0.00000000000000 0.25360169963951 0.75000000000000 35.453 > 4 36 Cl 0.50000000000000 0.25360169963951 0.75000000000000 35.453 > 4 37 Cl 0.00000000000000 0.74639830036049 0.25000000000000 35.453 > 3 38 Cl 0.50000000000000 0.74639830036049 0.25000000000000 35.453 > 3 39 Cl 0.00000000000000 0.74639830036049 0.58333333333333 35.453 > 3 40 Cl 0.50000000000000 0.74639830036049 0.58333333333333 35.453 > 3 41 Cl 0.00000000000000 0.74639830036049 0.91666666666667 35.453 > 3 42 Cl 0.50000000000000 0.74639830036049 0.91666666666667 35.453 > 3 43 Cl 0.25000000000000 0.75360169963951 0.08333333333333 35.453 > 4 44 Cl 0.75000000000000 0.75360169963951 0.08333333333333 35.453 > 4 45 Cl 0.25000000000000 0.75360169963951 0.41666666666667 35.453 > 4 46 Cl 0.75000000000000 0.75360169963951 0.41666666666667 35.453 > 4 47 Cl 0.25000000000000 0.75360169963951 0.75000000000000 35.453 > 4 48 Cl 0.75000000000000 0.75360169963951 0.75000000000000 35.453 > 4 *49 O 0.38581002742838 0.00000000000000 0.16666666666667 15.999 > 5 50 O 0.88581002742838 0.00000000000000 0.16666666666667 15.999 > 5 51 O 0.38581002742838 0.00000000000000 0.50000000000000 15.999 > 5 52 O 0.88581002742838 0.00000000000000 0.50000000000000 15.999 > 5 53 O 0.38581002742838 0.00000000000000 0.83333333333333 15.999 > 5 54 O 0.88581002742838 0.00000000000000 0.83333333333333 15.999 > 5 55 O 0.11418997257162 0.00000000000000 0.16666666666667 15.999 > 6 56 O 0.61418997257162 0.00000000000000 0.16666666666667 15.999 > 6 57 O 0.11418997257162 0.00000000000000 0.50000000000000 15.999 > 6 58 O 0.61418997257162 0.00000000000000 0.50000000000000 15.999 > 6 59 O 0.11418997257162 0.00000000000000 0.83333333333333 15.999 > 6 60 O 0.61418997257162 0.00000000000000 0.83333333333333 15.999 > 6 61 O 0.38581002742838 0.00000000000000 0.00000000000000 15.999 > 7 62 O 0.88581002742838 0.00000000000000 0.00000000000000 15.999 > 7 63 O 0.38581002742838 0.00000000000000 0.33333333333333 15.999 > 7 64 O 0.88581002742838 0.00000000000000 0.33333333333333 15.999 > 7 65 O 0.38581002742838 0.00000000000000 0.66666666666667 15.999 > 7 66 O 0.88581002742838 0.00000000000000 0.66666666666667 15.999 > 7 67 O 0.11418997257162 0.00000000000000 0.00000000000000 15.999 > 8 68 O 0.61418997257162 0.00000000000000 0.00000000000000 15.999 > 8 69 O 0.11418997257162 0.00000000000000 0.33333333333333 15.999 > 8 70 O 0.61418997257162 0.00000000000000 0.33333333333333 15.999 > 8 71 O 0.11418997257162 0.00000000000000 0.66666666666667 15.999 > 8 72 O 0.61418997257162 0.00000000000000 0.66666666666667 15.999 > 8 73 O 0.13581002742838 0.50000000000000 0.16666666666667 15.999 > 5 74 O 0.63581002742838 0.50000000000000 0.16666666666667 15.999 > 5 75 O 0.13581002742838 0.50000000000000 0.50000000000000 15.999 > 5 76 O 0.63581002742838 0.50000000000000 0.50000000000000 15.999 > 5 77 O 0.13581002742838 0.50000000000000 0.83333333333333 15.999 > 5 78 O 0.63581002742838 0.50000000000000 0.83333333333333 15.999 > 5 79 O 0.36418997257162 0.50000000000000 0.16666666666667 15.999 > 6 80 O 0.86418997257162 0.50000000000000 0.16666666666667 15.999 > 6 81 O 0.36418997257162 0.50000000000000 0.50000000000000 15.999 > 6 82 O 0.86418997257162 0.50000000000000 0.50000000000000 15.999 > 6 83 O 0.36418997257162 0.50000000000000 0.83333333333333 15.999 > 6 84 O 0.86418997257162 0.50000000000000 0.83333333333333 15.999 > 6 85 O 0.13581002742838 0.50000000000000 0.00000000000000 15.999 > 7 86 O 0.63581002742838 0.50000000000000 0.00000000000000 15.999 > 7 87 O 0.13581002742838 0.50000000000000 0.33333333333333 15.999 > 7 88 O 0.63581002742838 0.50000000000000 0.33333333333333 15.999 > 7 89 O 0.13581002742838 0.50000000000000 0.66666666666667 15.999 > 7 90 O 0.63581002742838 0.50000000000000 0.66666666666667 15.999 > 7 91 O 0.36418997257162 0.50000000000000 0.00000000000000 15.999 > 8 92 O 0.86418997257162 0.50000000000000 0.00000000000000 15.999 > 8 93 O 0.36418997257162 0.50000000000000 0.33333333333333 15.999 > 8 94 O 0.86418997257162 0.50000000000000 0.33333333333333 15.999 > 8 95 O 0.36418997257162 0.50000000000000 0.66666666666667 15.999 > 8 96 O 0.86418997257162 0.50000000000000 0.66666666666667 15.999 > 8 *97 Bi 0.00000000000000 0.07720745515170 0.25000000000000 208.980 > 9 98 Bi 0.50000000000000 0.07720745515170 0.25000000000000 208.980 > 9 99 Bi 0.00000000000000 0.07720745515170 0.58333333333333 208.980 > 9 100 Bi 0.50000000000000 0.07720745515170 0.58333333333333 208.980 > 9 101 Bi 0.00000000000000 0.07720745515170 0.91666666666667 208.980 > 9 102 Bi 0.50000000000000 0.07720745515170 0.91666666666667 208.980 > 9 103 Bi 0.25000000000000 0.42279254484830 0.08333333333333 208.980 > 10 104 Bi 0.75000000000000 0.42279254484830 0.08333333333333 208.980 > 10 105 Bi 0.25000000000000 0.42279254484830 0.41666666666667 208.980 > 10 106 Bi 0.75000000000000 0.42279254484830 0.41666666666667 208.980 > 10 107 Bi 0.25000000000000 0.42279254484830 0.75000000000000 208.980 > 10 108 Bi 0.75000000000000 0.42279254484830 0.75000000000000 208.980 > 10 109 Bi 0.25000000000000 0.57720745515170 0.25000000000000 208.980 > 9 110 Bi 0.75000000000000 0.57720745515170 0.25000000000000 208.980 > 9 111 Bi 0.25000000000000 0.57720745515170 0.58333333333333 208.980 > 9 112 Bi 0.75000000000000 0.57720745515170 0.58333333333333 208.980 > 9 113 Bi 0.25000000000000 0.57720745515170 0.91666666666667 208.980 > 9 114 Bi 0.75000000000000 0.57720745515170 0.91666666666667 208.980 > 9 115 Bi 0.00000000000000 0.92279254484830 0.08333333333333 208.980 > 10 116 Bi 0.50000000000000 0.92279254484830 0.08333333333333 208.980 > 10 117 Bi 0.00000000000000 0.92279254484830 0.41666666666667 208.980 > 10 118 Bi 0.50000000000000 0.92279254484830 0.41666666666667 208.980 > 10 119 Bi 0.00000000000000 0.92279254484830 0.75000000000000 208.980 > 10 120 Bi 0.50000000000000 0.92279254484830 0.75000000000000 208.980 > 10----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1468684 0.0000000 0.0000000 0.0000000 3.9513962 0.0000000 0.0000000 0.0000000 4.6906608-------------------------- Born effective charges -------------------------- 1 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 2 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 3 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 4 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 5 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 6 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 7 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 8 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 9 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451 10 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 360/360Permutation basis: 6366/6366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 796Number of blocks in projector: 796Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 158Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 106Use standard eigh solver.Tree of FC basis block matrices:- (796, 782), data: False|-- (106, 106), data: True|-- (124, 124), data: True|-- (136, 132), data: True|-- (136, 132), data: True|-- (136, 132), data: True|-- (158, 156), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 160 - Time: 0.776Solver_block: 160 / 160 - Time: 0.515Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.305--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360Permutation basis: 6366/6366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 796Number of blocks in projector: 796Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 158Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 106Use standard eigh solver.Tree of FC basis block matrices:- (796, 782), data: False|-- (106, 106), data: True|-- (124, 124), data: True|-- (136, 132), data: True|-- (136, 132), data: True|-- (136, 132), data: True|-- (158, 156), data: TrueMax 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 10:53:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:53:27]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 3]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.946924180000000 -6.450726814999999 0.000000000000000 b 2.946924180000000 6.450726814999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.703618109999998Atomic positions (fractional): 1 Ba 0.62012453583532 0.37987546416468 0.75000000000000 137.327 2 Ba 0.37987546416468 0.62012453583532 0.25000000000000 137.327 3 Cl 0.25360169963951 0.74639830036049 0.75000000000000 35.453 4 Cl 0.74639830036049 0.25360169963951 0.25000000000000 35.453 5 O 0.77162005485676 0.77162005485676 0.50000000000000 15.999 6 O 0.22837994514324 0.22837994514324 0.50000000000000 15.999 7 O 0.77162005485676 0.77162005485676 0.00000000000000 15.999 8 O 0.22837994514324 0.22837994514324 0.00000000000000 15.999 9 Bi 0.92279254484830 0.07720745515170 0.75000000000000 208.980 10 Bi 0.07720745515170 0.92279254484830 0.25000000000000 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 11.787696720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901453629999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.110854329999995Atomic positions (fractional): 1 Ba 0.00000000000000 0.37987546416468 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.37987546416468 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.37987546416468 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.37987546416468 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.37987546416468 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.37987546416468 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.12012453583532 0.08333333333333 137.327 > 7 8 Ba 0.75000000000000 0.12012453583532 0.08333333333333 137.327 > 7 9 Ba 0.25000000000000 0.12012453583532 0.41666666666667 137.327 > 7 10 Ba 0.75000000000000 0.12012453583532 0.41666666666667 137.327 > 7 11 Ba 0.25000000000000 0.12012453583532 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.12012453583532 0.75000000000000 137.327 > 7 13 Ba 0.25000000000000 0.87987546416468 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.87987546416468 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.87987546416468 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.87987546416468 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.87987546416468 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.87987546416468 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.62012453583532 0.08333333333333 137.327 > 7 20 Ba 0.50000000000000 0.62012453583532 0.08333333333333 137.327 > 7 21 Ba 0.00000000000000 0.62012453583532 0.41666666666667 137.327 > 7 22 Ba 0.50000000000000 0.62012453583532 0.41666666666667 137.327 > 7 23 Ba 0.00000000000000 0.62012453583532 0.75000000000000 137.327 > 7 24 Ba 0.50000000000000 0.62012453583532 0.75000000000000 137.327 > 7 25 Cl 0.25000000000000 0.24639830036049 0.25000000000000 35.453 > 25 26 Cl 0.75000000000000 0.24639830036049 0.25000000000000 35.453 > 25 27 Cl 0.25000000000000 0.24639830036049 0.58333333333333 35.453 > 25 28 Cl 0.75000000000000 0.24639830036049 0.58333333333333 35.453 > 25 29 Cl 0.25000000000000 0.24639830036049 0.91666666666667 35.453 > 25 30 Cl 0.75000000000000 0.24639830036049 0.91666666666667 35.453 > 25 31 Cl 0.00000000000000 0.25360169963951 0.08333333333333 35.453 > 31 32 Cl 0.50000000000000 0.25360169963951 0.08333333333333 35.453 > 31 33 Cl 0.00000000000000 0.25360169963951 0.41666666666667 35.453 > 31 34 Cl 0.50000000000000 0.25360169963951 0.41666666666667 35.453 > 31 35 Cl 0.00000000000000 0.25360169963951 0.75000000000000 35.453 > 31 36 Cl 0.50000000000000 0.25360169963951 0.75000000000000 35.453 > 31 37 Cl 0.00000000000000 0.74639830036049 0.25000000000000 35.453 > 25 38 Cl 0.50000000000000 0.74639830036049 0.25000000000000 35.453 > 25 39 Cl 0.00000000000000 0.74639830036049 0.58333333333333 35.453 > 25 40 Cl 0.50000000000000 0.74639830036049 0.58333333333333 35.453 > 25 41 Cl 0.00000000000000 0.74639830036049 0.91666666666667 35.453 > 25 42 Cl 0.50000000000000 0.74639830036049 0.91666666666667 35.453 > 25 43 Cl 0.25000000000000 0.75360169963951 0.08333333333333 35.453 > 31 44 Cl 0.75000000000000 0.75360169963951 0.08333333333333 35.453 > 31 45 Cl 0.25000000000000 0.75360169963951 0.41666666666667 35.453 > 31 46 Cl 0.75000000000000 0.75360169963951 0.41666666666667 35.453 > 31 47 Cl 0.25000000000000 0.75360169963951 0.75000000000000 35.453 > 31 48 Cl 0.75000000000000 0.75360169963951 0.75000000000000 35.453 > 31 49 O 0.38581002742838 0.00000000000000 0.16666666666667 15.999 > 49 50 O 0.88581002742838 0.00000000000000 0.16666666666667 15.999 > 49 51 O 0.38581002742838 0.00000000000000 0.50000000000000 15.999 > 49 52 O 0.88581002742838 0.00000000000000 0.50000000000000 15.999 > 49 53 O 0.38581002742838 0.00000000000000 0.83333333333333 15.999 > 49 54 O 0.88581002742838 0.00000000000000 0.83333333333333 15.999 > 49 55 O 0.11418997257162 0.00000000000000 0.16666666666667 15.999 > 55 56 O 0.61418997257162 0.00000000000000 0.16666666666667 15.999 > 55 57 O 0.11418997257162 0.00000000000000 0.50000000000000 15.999 > 55 58 O 0.61418997257162 0.00000000000000 0.50000000000000 15.999 > 55 59 O 0.11418997257162 0.00000000000000 0.83333333333333 15.999 > 55 60 O 0.61418997257162 0.00000000000000 0.83333333333333 15.999 > 55 61 O 0.38581002742838 0.00000000000000 0.00000000000000 15.999 > 61 62 O 0.88581002742838 0.00000000000000 0.00000000000000 15.999 > 61 63 O 0.38581002742838 0.00000000000000 0.33333333333333 15.999 > 61 64 O 0.88581002742838 0.00000000000000 0.33333333333333 15.999 > 61 65 O 0.38581002742838 0.00000000000000 0.66666666666667 15.999 > 61 66 O 0.88581002742838 0.00000000000000 0.66666666666667 15.999 > 61 67 O 0.11418997257162 0.00000000000000 0.00000000000000 15.999 > 67 68 O 0.61418997257162 0.00000000000000 0.00000000000000 15.999 > 67 69 O 0.11418997257162 0.00000000000000 0.33333333333333 15.999 > 67 70 O 0.61418997257162 0.00000000000000 0.33333333333333 15.999 > 67 71 O 0.11418997257162 0.00000000000000 0.66666666666667 15.999 > 67 72 O 0.61418997257162 0.00000000000000 0.66666666666667 15.999 > 67 73 O 0.13581002742838 0.50000000000000 0.16666666666667 15.999 > 49 74 O 0.63581002742838 0.50000000000000 0.16666666666667 15.999 > 49 75 O 0.13581002742838 0.50000000000000 0.50000000000000 15.999 > 49 76 O 0.63581002742838 0.50000000000000 0.50000000000000 15.999 > 49 77 O 0.13581002742838 0.50000000000000 0.83333333333333 15.999 > 49 78 O 0.63581002742838 0.50000000000000 0.83333333333333 15.999 > 49 79 O 0.36418997257162 0.50000000000000 0.16666666666667 15.999 > 55 80 O 0.86418997257162 0.50000000000000 0.16666666666667 15.999 > 55 81 O 0.36418997257162 0.50000000000000 0.50000000000000 15.999 > 55 82 O 0.86418997257162 0.50000000000000 0.50000000000000 15.999 > 55 83 O 0.36418997257162 0.50000000000000 0.83333333333333 15.999 > 55 84 O 0.86418997257162 0.50000000000000 0.83333333333333 15.999 > 55 85 O 0.13581002742838 0.50000000000000 0.00000000000000 15.999 > 61 86 O 0.63581002742838 0.50000000000000 0.00000000000000 15.999 > 61 87 O 0.13581002742838 0.50000000000000 0.33333333333333 15.999 > 61 88 O 0.63581002742838 0.50000000000000 0.33333333333333 15.999 > 61 89 O 0.13581002742838 0.50000000000000 0.66666666666667 15.999 > 61 90 O 0.63581002742838 0.50000000000000 0.66666666666667 15.999 > 61 91 O 0.36418997257162 0.50000000000000 0.00000000000000 15.999 > 67 92 O 0.86418997257162 0.50000000000000 0.00000000000000 15.999 > 67 93 O 0.36418997257162 0.50000000000000 0.33333333333333 15.999 > 67 94 O 0.86418997257162 0.50000000000000 0.33333333333333 15.999 > 67 95 O 0.36418997257162 0.50000000000000 0.66666666666667 15.999 > 67 96 O 0.86418997257162 0.50000000000000 0.66666666666667 15.999 > 67 97 Bi 0.00000000000000 0.07720745515170 0.25000000000000 208.980 > 97 98 Bi 0.50000000000000 0.07720745515170 0.25000000000000 208.980 > 97 99 Bi 0.00000000000000 0.07720745515170 0.58333333333333 208.980 > 97 100 Bi 0.50000000000000 0.07720745515170 0.58333333333333 208.980 > 97 101 Bi 0.00000000000000 0.07720745515170 0.91666666666667 208.980 > 97 102 Bi 0.50000000000000 0.07720745515170 0.91666666666667 208.980 > 97 103 Bi 0.25000000000000 0.42279254484830 0.08333333333333 208.980 > 103 104 Bi 0.75000000000000 0.42279254484830 0.08333333333333 208.980 > 103 105 Bi 0.25000000000000 0.42279254484830 0.41666666666667 208.980 > 103 106 Bi 0.75000000000000 0.42279254484830 0.41666666666667 208.980 > 103 107 Bi 0.25000000000000 0.42279254484830 0.75000000000000 208.980 > 103 108 Bi 0.75000000000000 0.42279254484830 0.75000000000000 208.980 > 103 109 Bi 0.25000000000000 0.57720745515170 0.25000000000000 208.980 > 97 110 Bi 0.75000000000000 0.57720745515170 0.25000000000000 208.980 > 97 111 Bi 0.25000000000000 0.57720745515170 0.58333333333333 208.980 > 97 112 Bi 0.75000000000000 0.57720745515170 0.58333333333333 208.980 > 97 113 Bi 0.25000000000000 0.57720745515170 0.91666666666667 208.980 > 97 114 Bi 0.75000000000000 0.57720745515170 0.91666666666667 208.980 > 97 115 Bi 0.00000000000000 0.92279254484830 0.08333333333333 208.980 > 103 116 Bi 0.50000000000000 0.92279254484830 0.08333333333333 208.980 > 103 117 Bi 0.00000000000000 0.92279254484830 0.41666666666667 208.980 > 103 118 Bi 0.50000000000000 0.92279254484830 0.41666666666667 208.980 > 103 119 Bi 0.00000000000000 0.92279254484830 0.75000000000000 208.980 > 103 120 Bi 0.50000000000000 0.92279254484830 0.75000000000000 208.980 > 103----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.1468684 0.0000000 0.0000000 0.0000000 3.9513962 0.0000000 0.0000000 0.0000000 4.6906608-------------------------- Born effective charges -------------------------- 1 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 2 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 3 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 4 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 5 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 6 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 7 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 8 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 9 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451 10 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451----------------------------------------------------------------------------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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 10:53:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:53:40]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 3]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cmcm (63)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.946924180000000 -6.450726814999999 0.000000000000000 b 2.946924180000000 6.450726814999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.703618109999998Atomic positions (fractional): 1 Ba 0.62012453583532 0.37987546416468 0.75000000000000 137.327 2 Ba 0.37987546416468 0.62012453583532 0.25000000000000 137.327 3 Cl 0.25360169963951 0.74639830036049 0.75000000000000 35.453 4 Cl 0.74639830036049 0.25360169963951 0.25000000000000 35.453 5 O 0.77162005485676 0.77162005485676 0.50000000000000 15.999 6 O 0.22837994514324 0.22837994514324 0.50000000000000 15.999 7 O 0.77162005485676 0.77162005485676 0.00000000000000 15.999 8 O 0.22837994514324 0.22837994514324 0.00000000000000 15.999 9 Bi 0.92279254484830 0.07720745515170 0.75000000000000 208.980 10 Bi 0.07720745515170 0.92279254484830 0.25000000000000 208.980-------------------------------- supercell ---------------------------------Lattice vectors: a 11.787696720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.901453629999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.110854329999995Atomic positions (fractional): 1 Ba 0.00000000000000 0.37987546416468 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.37987546416468 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.37987546416468 0.58333333333333 137.327 > 1 4 Ba 0.50000000000000 0.37987546416468 0.58333333333333 137.327 > 1 5 Ba 0.00000000000000 0.37987546416468 0.91666666666667 137.327 > 1 6 Ba 0.50000000000000 0.37987546416468 0.91666666666667 137.327 > 1 7 Ba 0.25000000000000 0.12012453583532 0.08333333333333 137.327 > 7 8 Ba 0.75000000000000 0.12012453583532 0.08333333333333 137.327 > 7 9 Ba 0.25000000000000 0.12012453583532 0.41666666666667 137.327 > 7 10 Ba 0.75000000000000 0.12012453583532 0.41666666666667 137.327 > 7 11 Ba 0.25000000000000 0.12012453583532 0.75000000000000 137.327 > 7 12 Ba 0.75000000000000 0.12012453583532 0.75000000000000 137.327 > 7 13 Ba 0.25000000000000 0.87987546416468 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.87987546416468 0.25000000000000 137.327 > 1 15 Ba 0.25000000000000 0.87987546416468 0.58333333333333 137.327 > 1 16 Ba 0.75000000000000 0.87987546416468 0.58333333333333 137.327 > 1 17 Ba 0.25000000000000 0.87987546416468 0.91666666666667 137.327 > 1 18 Ba 0.75000000000000 0.87987546416468 0.91666666666667 137.327 > 1 19 Ba 0.00000000000000 0.62012453583532 0.08333333333333 137.327 > 7 20 Ba 0.50000000000000 0.62012453583532 0.08333333333333 137.327 > 7 21 Ba 0.00000000000000 0.62012453583532 0.41666666666667 137.327 > 7 22 Ba 0.50000000000000 0.62012453583532 0.41666666666667 137.327 > 7 23 Ba 0.00000000000000 0.62012453583532 0.75000000000000 137.327 > 7 24 Ba 0.50000000000000 0.62012453583532 0.75000000000000 137.327 > 7 25 Cl 0.25000000000000 0.24639830036049 0.25000000000000 35.453 > 25 26 Cl 0.75000000000000 0.24639830036049 0.25000000000000 35.453 > 25 27 Cl 0.25000000000000 0.24639830036049 0.58333333333333 35.453 > 25 28 Cl 0.75000000000000 0.24639830036049 0.58333333333333 35.453 > 25 29 Cl 0.25000000000000 0.24639830036049 0.91666666666667 35.453 > 25 30 Cl 0.75000000000000 0.24639830036049 0.91666666666667 35.453 > 25 31 Cl 0.00000000000000 0.25360169963951 0.08333333333333 35.453 > 31 32 Cl 0.50000000000000 0.25360169963951 0.08333333333333 35.453 > 31 33 Cl 0.00000000000000 0.25360169963951 0.41666666666667 35.453 > 31 34 Cl 0.50000000000000 0.25360169963951 0.41666666666667 35.453 > 31 35 Cl 0.00000000000000 0.25360169963951 0.75000000000000 35.453 > 31 36 Cl 0.50000000000000 0.25360169963951 0.75000000000000 35.453 > 31 37 Cl 0.00000000000000 0.74639830036049 0.25000000000000 35.453 > 25 38 Cl 0.50000000000000 0.74639830036049 0.25000000000000 35.453 > 25 39 Cl 0.00000000000000 0.74639830036049 0.58333333333333 35.453 > 25 40 Cl 0.50000000000000 0.74639830036049 0.58333333333333 35.453 > 25 41 Cl 0.00000000000000 0.74639830036049 0.91666666666667 35.453 > 25 42 Cl 0.50000000000000 0.74639830036049 0.91666666666667 35.453 > 25 43 Cl 0.25000000000000 0.75360169963951 0.08333333333333 35.453 > 31 44 Cl 0.75000000000000 0.75360169963951 0.08333333333333 35.453 > 31 45 Cl 0.25000000000000 0.75360169963951 0.41666666666667 35.453 > 31 46 Cl 0.75000000000000 0.75360169963951 0.41666666666667 35.453 > 31 47 Cl 0.25000000000000 0.75360169963951 0.75000000000000 35.453 > 31 48 Cl 0.75000000000000 0.75360169963951 0.75000000000000 35.453 > 31 49 O 0.38581002742838 0.00000000000000 0.16666666666667 15.999 > 49 50 O 0.88581002742838 0.00000000000000 0.16666666666667 15.999 > 49 51 O 0.38581002742838 0.00000000000000 0.50000000000000 15.999 > 49 52 O 0.88581002742838 0.00000000000000 0.50000000000000 15.999 > 49 53 O 0.38581002742838 0.00000000000000 0.83333333333333 15.999 > 49 54 O 0.88581002742838 0.00000000000000 0.83333333333333 15.999 > 49 55 O 0.11418997257162 0.00000000000000 0.16666666666667 15.999 > 55 56 O 0.61418997257162 0.00000000000000 0.16666666666667 15.999 > 55 57 O 0.11418997257162 0.00000000000000 0.50000000000000 15.999 > 55 58 O 0.61418997257162 0.00000000000000 0.50000000000000 15.999 > 55 59 O 0.11418997257162 0.00000000000000 0.83333333333333 15.999 > 55 60 O 0.61418997257162 0.00000000000000 0.83333333333333 15.999 > 55 61 O 0.38581002742838 0.00000000000000 0.00000000000000 15.999 > 61 62 O 0.88581002742838 0.00000000000000 0.00000000000000 15.999 > 61 63 O 0.38581002742838 0.00000000000000 0.33333333333333 15.999 > 61 64 O 0.88581002742838 0.00000000000000 0.33333333333333 15.999 > 61 65 O 0.38581002742838 0.00000000000000 0.66666666666667 15.999 > 61 66 O 0.88581002742838 0.00000000000000 0.66666666666667 15.999 > 61 67 O 0.11418997257162 0.00000000000000 0.00000000000000 15.999 > 67 68 O 0.61418997257162 0.00000000000000 0.00000000000000 15.999 > 67 69 O 0.11418997257162 0.00000000000000 0.33333333333333 15.999 > 67 70 O 0.61418997257162 0.00000000000000 0.33333333333333 15.999 > 67 71 O 0.11418997257162 0.00000000000000 0.66666666666667 15.999 > 67 72 O 0.61418997257162 0.00000000000000 0.66666666666667 15.999 > 67 73 O 0.13581002742838 0.50000000000000 0.16666666666667 15.999 > 49 74 O 0.63581002742838 0.50000000000000 0.16666666666667 15.999 > 49 75 O 0.13581002742838 0.50000000000000 0.50000000000000 15.999 > 49 76 O 0.63581002742838 0.50000000000000 0.50000000000000 15.999 > 49 77 O 0.13581002742838 0.50000000000000 0.83333333333333 15.999 > 49 78 O 0.63581002742838 0.50000000000000 0.83333333333333 15.999 > 49 79 O 0.36418997257162 0.50000000000000 0.16666666666667 15.999 > 55 80 O 0.86418997257162 0.50000000000000 0.16666666666667 15.999 > 55 81 O 0.36418997257162 0.50000000000000 0.50000000000000 15.999 > 55 82 O 0.86418997257162 0.50000000000000 0.50000000000000 15.999 > 55 83 O 0.36418997257162 0.50000000000000 0.83333333333333 15.999 > 55 84 O 0.86418997257162 0.50000000000000 0.83333333333333 15.999 > 55 85 O 0.13581002742838 0.50000000000000 0.00000000000000 15.999 > 61 86 O 0.63581002742838 0.50000000000000 0.00000000000000 15.999 > 61 87 O 0.13581002742838 0.50000000000000 0.33333333333333 15.999 > 61 88 O 0.63581002742838 0.50000000000000 0.33333333333333 15.999 > 61 89 O 0.13581002742838 0.50000000000000 0.66666666666667 15.999 > 61 90 O 0.63581002742838 0.50000000000000 0.66666666666667 15.999 > 61 91 O 0.36418997257162 0.50000000000000 0.00000000000000 15.999 > 67 92 O 0.86418997257162 0.50000000000000 0.00000000000000 15.999 > 67 93 O 0.36418997257162 0.50000000000000 0.33333333333333 15.999 > 67 94 O 0.86418997257162 0.50000000000000 0.33333333333333 15.999 > 67 95 O 0.36418997257162 0.50000000000000 0.66666666666667 15.999 > 67 96 O 0.86418997257162 0.50000000000000 0.66666666666667 15.999 > 67 97 Bi 0.00000000000000 0.07720745515170 0.25000000000000 208.980 > 97 98 Bi 0.50000000000000 0.07720745515170 0.25000000000000 208.980 > 97 99 Bi 0.00000000000000 0.07720745515170 0.58333333333333 208.980 > 97 100 Bi 0.50000000000000 0.07720745515170 0.58333333333333 208.980 > 97 101 Bi 0.00000000000000 0.07720745515170 0.91666666666667 208.980 > 97 102 Bi 0.50000000000000 0.07720745515170 0.91666666666667 208.980 > 97 103 Bi 0.25000000000000 0.42279254484830 0.08333333333333 208.980 > 103 104 Bi 0.75000000000000 0.42279254484830 0.08333333333333 208.980 > 103 105 Bi 0.25000000000000 0.42279254484830 0.41666666666667 208.980 > 103 106 Bi 0.75000000000000 0.42279254484830 0.41666666666667 208.980 > 103 107 Bi 0.25000000000000 0.42279254484830 0.75000000000000 208.980 > 103 108 Bi 0.75000000000000 0.42279254484830 0.75000000000000 208.980 > 103 109 Bi 0.25000000000000 0.57720745515170 0.25000000000000 208.980 > 97 110 Bi 0.75000000000000 0.57720745515170 0.25000000000000 208.980 > 97 111 Bi 0.25000000000000 0.57720745515170 0.58333333333333 208.980 > 97 112 Bi 0.75000000000000 0.57720745515170 0.58333333333333 208.980 > 97 113 Bi 0.25000000000000 0.57720745515170 0.91666666666667 208.980 > 97 114 Bi 0.75000000000000 0.57720745515170 0.91666666666667 208.980 > 97 115 Bi 0.00000000000000 0.92279254484830 0.08333333333333 208.980 > 103 116 Bi 0.50000000000000 0.92279254484830 0.08333333333333 208.980 > 103 117 Bi 0.00000000000000 0.92279254484830 0.41666666666667 208.980 > 103 118 Bi 0.50000000000000 0.92279254484830 0.41666666666667 208.980 > 103 119 Bi 0.00000000000000 0.92279254484830 0.75000000000000 208.980 > 103 120 Bi 0.50000000000000 0.92279254484830 0.75000000000000 208.980 > 103----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.1468684 0.0000000 0.0000000 0.0000000 3.9513962 0.0000000 0.0000000 0.0000000 4.6906608-------------------------- Born effective charges -------------------------- 1 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 2 Ba 3.1766370 0.0000000 0.0000000 0.0000000 2.6344957 0.0000000 0.0000000 0.0000000 2.5552902 3 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 4 Cl -1.4857223 0.0000000 0.0000000 0.0000000 -1.4531605 0.0000000 0.0000000 0.0000000 -1.5643185 5 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 6 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 -0.2436021 0.0000000 -0.9648415 -2.9771084 7 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 8 O -2.3193230 0.0000000 0.0000000 0.0000000 -1.7306491 0.2436021 0.0000000 0.9648415 -2.9771084 9 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451 10 Bi 2.9477312 0.0000000 0.0000000 0.0000000 2.2799630 0.0000000 0.0000000 0.0000000 4.9632451----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 291, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/125) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 2.243 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.913 ( 0.000 0.000 0.000) 0.000 9.906 ( 0.000 0.000 0.000) 0.000 10.235 ( 0.000 0.000 0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.581 ( 0.000 0.000 0.000) 0.000 12.436 ( 0.000 0.000 0.000) 0.000 13.274 ( 0.000 0.000 0.000) 0.000 14.341 ( 0.000 0.000 0.000) 0.000 15.862 ( 0.000 0.000 0.000) 0.000 16.810 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/125) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.321 ( 11.075 -12.492 0.000) 16.694 0.347 ( 15.479 -5.870 0.000) 16.555 0.705 ( 33.900 -4.670 0.000) 34.221 2.195 ( -5.275 -0.600 0.000) 5.309 2.234 ( -6.412 -0.170 0.000) 6.414 2.709 ( 2.561 13.624 0.000) 13.863 2.774 ( 3.298 1.309 0.000) 3.548 2.817 ( -0.209 -2.409 0.000) 2.418 2.860 ( 7.460 8.012 0.000) 10.948 3.092 ( -2.807 -2.148 0.000) 3.535 3.219 ( -0.967 -8.029 0.000) 8.087 3.266 ( -3.351 4.404 0.000) 5.534 3.504 ( -5.671 -21.779 0.000) 22.505 3.521 ( -0.062 -0.589 0.000) 0.592 3.906 ( -0.919 0.447 0.000) 1.022 4.679 ( -2.184 9.964 0.000) 10.200 4.840 ( 0.047 -0.738 0.000) 0.740 5.126 ( -2.573 -0.048 0.000) 2.574 5.978 ( 3.301 0.068 0.000) 3.302 7.083 ( 0.132 -0.086 0.000) 0.158 8.036 ( 12.580 -0.314 0.000) 12.584 9.886 ( -2.067 -0.004 0.000) 2.067 10.350 ( 11.762 -0.029 0.000) 11.762 11.408 ( -9.858 -7.006 0.000) 12.094 12.447 ( 1.099 0.051 0.000) 1.100 13.323 ( 4.905 -0.014 0.000) 4.905 14.098 ( 33.238 68.917 0.000) 76.514 14.297 ( -4.513 -0.002 0.000) 4.513 15.838 ( -2.758 -0.610 0.000) 2.825 16.930 ( -13.204 -22.862 0.000) 26.401======================= Grid point 2 (3/125) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.629 ( 10.856 -10.901 0.000) 15.384 0.681 ( 15.164 -4.687 0.000) 15.872 1.332 ( 28.487 -2.709 0.000) 28.615 2.059 ( -10.004 -1.422 0.000) 10.105 2.063 ( -10.946 0.892 0.000) 10.982 2.659 ( 1.117 5.761 0.000) 5.869 2.834 ( 4.788 3.024 0.000) 5.663 2.834 ( 0.558 -0.261 0.000) 0.616 2.933 ( 2.894 -0.331 0.000) 2.913 3.049 ( -3.336 -0.868 0.000) 3.447 3.135 ( -1.760 2.993 0.000) 3.472 3.328 ( 4.629 -0.148 0.000) 4.631 3.539 ( 1.151 -1.721 0.000) 2.071 3.567 ( -3.699 -14.063 0.000) 14.541 3.877 ( -1.432 0.924 0.000) 1.704 4.516 ( -6.112 9.403 0.000) 11.215 4.834 ( -0.887 -0.034 0.000) 0.887 5.060 ( -4.316 -0.073 0.000) 4.317 6.057 ( 4.796 0.085 0.000) 4.797 7.087 ( 0.187 -0.123 0.000) 0.223 8.373 ( 22.018 -0.476 0.000) 22.023 9.835 ( -3.133 -0.003 0.000) 3.133 10.650 ( 18.937 -0.034 0.000) 18.938 11.220 ( -17.198 -8.724 0.000) 19.284 12.473 ( 1.630 0.075 0.000) 1.631 13.443 ( 7.156 -0.206 0.000) 7.159 14.151 ( 19.957 35.014 0.000) 40.303 14.176 ( -8.055 -0.006 0.000) 8.055 15.772 ( -4.858 -1.095 0.000) 4.980 16.858 ( -8.469 -8.538 0.000) 12.026======================= Grid point 3 (4/125) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 10.709 -8.579 0.000) 13.722 0.998 ( 14.979 -2.939 0.000) 15.264 1.787 ( 12.042 1.466 0.000) 12.131 1.836 ( -5.225 1.090 0.000) 5.337 1.849 ( -13.384 -1.512 0.000) 13.469 2.649 ( 0.605 0.657 0.000) 0.893 2.829 ( -0.969 0.558 0.000) 1.118 2.893 ( 4.161 3.326 0.000) 5.327 2.935 ( -1.464 0.897 0.000) 1.717 3.012 ( -1.283 -1.559 0.000) 2.019 3.164 ( 4.108 -1.249 0.000) 4.293 3.396 ( 2.720 0.922 0.000) 2.872 3.592 ( 2.198 -2.562 0.000) 3.376 3.626 ( 0.034 -9.134 0.000) 9.134 3.840 ( -1.316 1.372 0.000) 1.901 4.295 ( -8.549 8.943 0.000) 12.372 4.814 ( -0.914 0.340 0.000) 0.975 4.976 ( -4.298 -0.064 0.000) 4.298 6.143 ( 4.011 0.055 0.000) 4.011 7.091 ( 0.144 -0.098 0.000) 0.174 8.834 ( 25.241 -0.200 0.000) 25.242 9.777 ( -2.727 0.000 0.000) 2.727 10.921 ( -21.083 -7.315 0.000) 22.316 11.014 ( 18.141 -0.019 0.000) 18.141 12.502 ( 1.383 0.064 0.000) 1.384 13.575 ( 6.132 -0.301 0.000) 6.140 14.011 ( -8.781 -0.010 0.000) 8.781 14.240 ( 13.953 19.646 0.000) 24.097 15.684 ( -5.193 -1.237 0.000) 5.338 16.770 ( -5.891 -3.216 0.000) 6.711======================= Grid point 4 (5/125) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( 8.080 -4.836 0.000) 9.417 1.297 ( 14.699 -1.029 0.000) 14.735 1.587 ( -8.776 2.779 0.000) 9.206 1.591 ( -14.507 -0.588 0.000) 14.519 2.034 ( 6.357 1.023 0.000) 6.439 2.658 ( -0.208 -0.946 0.000) 0.968 2.818 ( 0.771 0.792 0.000) 1.105 2.901 ( -1.315 0.094 0.000) 1.319 2.928 ( 1.660 1.422 0.000) 2.186 3.010 ( -0.332 -0.861 0.000) 0.923 3.246 ( 1.942 -2.054 0.000) 2.826 3.414 ( 0.628 1.303 0.000) 1.446 3.648 ( 1.235 -1.556 0.000) 1.987 3.737 ( 4.054 -5.464 0.000) 6.804 3.810 ( -0.599 0.989 0.000) 1.157 4.066 ( -7.148 6.178 0.000) 9.448 4.799 ( -0.359 0.183 0.000) 0.403 4.914 ( -1.874 -0.025 0.000) 1.874 6.197 ( 1.541 0.017 0.000) 1.541 7.094 ( 0.050 -0.036 0.000) 0.062 9.244 ( 14.620 0.231 0.000) 14.621 9.740 ( -1.071 0.001 0.000) 1.071 10.614 ( -13.024 -3.090 0.000) 13.386 11.273 ( 7.794 -0.004 0.000) 7.794 12.521 ( 0.534 0.024 0.000) 0.535 13.661 ( 2.428 -0.148 0.000) 2.432 13.880 ( -4.148 -0.005 0.000) 4.148 14.316 ( 5.423 6.550 0.000) 8.504 15.615 ( -2.407 -0.609 0.000) 2.483 16.707 ( -2.218 -0.763 0.000) 2.345======================= Grid point 10 (6/125) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.524 ( 14.139 -0.000 0.000) 14.139 0.638 ( 16.799 -0.000 0.000) 16.799 1.307 ( 30.196 -0.000 0.000) 30.196 2.047 ( -9.965 0.000 0.000) 9.965 2.071 ( -10.382 0.000 0.000) 10.382 2.721 ( -3.709 0.000 0.000) 3.709 2.808 ( 1.715 -0.000 0.000) 1.715 2.861 ( 4.856 -0.000 0.000) 4.856 2.995 ( -2.270 0.000 0.000) 2.270 3.017 ( 0.508 -0.000 0.000) 0.508 3.157 ( 0.124 -0.000 0.000) 0.124 3.365 ( 3.963 -0.000 0.000) 3.963 3.376 ( 0.781 -0.000 0.000) 0.781 3.523 ( 0.868 -0.000 0.000) 0.868 3.885 ( -1.398 0.000 0.000) 1.398 4.603 ( -8.060 0.000 0.000) 8.060 4.834 ( -0.563 0.000 0.000) 0.563 5.059 ( -4.306 0.000 0.000) 4.306 6.058 ( 4.774 -0.000 0.000) 4.774 7.086 ( 0.209 -0.000 0.000) 0.209 8.367 ( 22.026 -0.000 0.000) 22.026 9.835 ( -3.131 0.000 0.000) 3.131 10.650 ( 18.948 -0.000 0.000) 18.948 11.138 ( -15.571 0.000 0.000) 15.571 12.474 ( 1.617 -0.000 0.000) 1.617 13.441 ( 7.102 -0.000 0.000) 7.102 14.176 ( -8.056 0.000 0.000) 8.056 14.511 ( 2.498 -0.000 0.000) 2.498 15.772 ( -4.240 0.000 0.000) 4.240 16.752 ( -2.611 0.000 0.000) 2.611======================= Grid point 11 (7/125) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( 13.751 -3.529 0.000) 14.196 0.960 ( 16.607 -1.254 0.000) 16.654 1.798 ( 20.463 0.122 0.000) 20.463 1.831 ( -12.879 -0.546 0.000) 12.891 1.858 ( -11.001 0.977 0.000) 11.044 2.652 ( -2.641 -0.050 0.000) 2.642 2.836 ( 0.434 0.106 0.000) 0.447 2.936 ( 3.271 1.409 0.000) 3.561 2.940 ( -2.793 -0.095 0.000) 2.795 3.007 ( -0.679 0.591 0.000) 0.900 3.163 ( 1.498 0.541 0.000) 1.593 3.414 ( 4.113 1.701 0.000) 4.451 3.482 ( 3.616 -6.639 0.000) 7.560 3.559 ( 2.353 -1.087 0.000) 2.592 3.857 ( -1.356 0.497 0.000) 1.445 4.409 ( -10.422 3.642 0.000) 11.040 4.818 ( -0.930 0.161 0.000) 0.943 4.975 ( -4.272 -0.025 0.000) 4.272 6.144 ( 3.977 0.022 0.000) 3.977 7.090 ( 0.190 -0.039 0.000) 0.194 8.829 ( 25.396 -0.298 0.000) 25.398 9.777 ( -2.725 0.000 0.000) 2.725 10.829 ( -17.996 -2.945 0.000) 18.235 11.014 ( 18.156 -0.007 0.000) 18.156 12.503 ( 1.356 0.025 0.000) 1.356 13.571 ( 6.163 -0.135 0.000) 6.164 14.011 ( -8.780 -0.004 0.000) 8.780 14.495 ( 0.916 8.282 0.000) 8.332 15.687 ( -3.855 0.925 0.000) 3.965 16.715 ( -2.910 -2.331 0.000) 3.729======================= Grid point 12 (8/125) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( 11.748 -3.714 0.000) 12.321 1.280 ( 16.194 -0.773 0.000) 16.212 1.582 ( -13.527 -0.398 0.000) 13.533 1.644 ( -8.497 3.100 0.000) 9.045 2.047 ( 5.061 0.488 0.000) 5.085 2.647 ( 1.882 -0.294 0.000) 1.905 2.819 ( -1.977 -0.559 0.000) 2.054 2.898 ( -1.459 -0.367 0.000) 1.505 2.952 ( -0.365 1.173 0.000) 1.228 3.009 ( 1.307 0.559 0.000) 1.421 3.207 ( 2.120 -1.984 0.000) 2.903 3.451 ( 1.369 2.623 0.000) 2.958 3.622 ( 2.848 -1.274 0.000) 3.120 3.630 ( 6.054 -6.074 0.000) 8.576 3.826 ( -1.433 0.721 0.000) 1.604 4.169 ( -10.300 4.823 0.000) 11.374 4.801 ( -0.644 0.111 0.000) 0.653 4.914 ( -1.834 -0.016 0.000) 1.834 6.197 ( 1.512 0.010 0.000) 1.512 7.093 ( 0.108 -0.023 0.000) 0.110 9.240 ( 14.017 -0.477 0.000) 14.026 9.740 ( -1.072 0.001 0.000) 1.072 10.572 ( -8.019 -1.660 0.000) 8.189 11.273 ( 7.802 -0.003 0.000) 7.802 12.521 ( 0.496 0.016 0.000) 0.496 13.658 ( 2.602 -0.152 0.000) 2.606 13.880 ( -4.141 -0.004 0.000) 4.141 14.399 ( -6.412 2.992 0.000) 7.075 15.632 ( -0.212 1.967 0.000) 1.978 16.690 ( -0.849 -1.039 0.000) 1.342======================= Grid point 13 (9/125) =======================q-point: (-0.56 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.228 ( -1.096 1.883 0.000) 2.179 1.313 ( -13.141 0.767 0.000) 13.163 1.572 ( 6.246 1.286 0.000) 6.377 1.601 ( 15.804 0.473 0.000) 15.811 2.012 ( -7.826 -1.414 0.000) 7.953 2.676 ( -0.103 1.177 0.000) 1.182 2.795 ( -0.481 -1.718 0.000) 1.784 2.897 ( 0.505 -0.358 0.000) 0.619 2.908 ( -3.965 -0.906 0.000) 4.067 3.035 ( 2.197 1.927 0.000) 2.923 3.256 ( 0.669 -1.264 0.000) 1.430 3.421 ( -1.868 2.175 0.000) 2.867 3.669 ( 1.279 0.842 0.000) 1.532 3.772 ( 2.452 -2.177 0.000) 3.279 3.796 ( -1.120 -0.581 0.000) 1.262 4.005 ( -1.225 0.111 0.000) 1.230 4.795 ( 0.052 -0.178 0.000) 0.185 4.915 ( 1.919 0.023 0.000) 1.920 6.197 ( -1.574 -0.016 0.000) 1.574 7.094 ( 0.015 0.032 0.000) 0.035 9.231 ( -14.934 -1.025 0.000) 14.970 9.740 ( 1.070 0.000 0.000) 1.070 10.671 ( 18.196 3.179 0.000) 18.471 11.273 ( -7.786 0.003 0.000) 7.786 12.520 ( -0.578 -0.022 0.000) 0.578 13.663 ( -2.219 0.048 0.000) 2.219 13.880 ( 4.157 0.005 0.000) 4.157 14.192 ( -17.245 -7.000 0.000) 18.611 15.651 ( 4.398 3.057 0.000) 5.356 16.714 ( 3.225 0.112 0.000) 3.227======================= Grid point 14 (10/125) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -12.741 2.967 0.000) 13.082 1.080 ( -6.451 9.600 0.000) 11.566 1.751 ( -2.552 -2.164 0.000) 3.346 1.825 ( -1.229 -0.433 0.000) 1.303 1.880 ( 14.421 1.972 0.000) 14.555 2.622 ( -5.023 -2.408 0.000) 5.570 2.831 ( 2.373 0.978 0.000) 2.567 2.831 ( -5.770 -3.529 0.000) 6.764 2.915 ( 1.603 -1.135 0.000) 1.964 3.048 ( 1.383 2.358 0.000) 2.733 3.210 ( -4.629 3.519 0.000) 5.815 3.375 ( -2.632 -1.480 0.000) 3.020 3.641 ( -1.934 2.917 0.000) 3.500 3.767 ( 2.851 6.542 0.000) 7.136 3.811 ( 1.210 -1.944 0.000) 2.290 4.129 ( 5.955 -9.324 0.000) 11.063 4.807 ( 0.992 -0.355 0.000) 1.053 4.977 ( 4.337 0.074 0.000) 4.338 6.142 ( -4.063 -0.065 0.000) 4.063 7.093 ( -0.074 0.112 0.000) 0.134 8.832 ( -24.927 -0.459 0.000) 24.931 9.777 ( 2.730 0.001 0.000) 2.730 11.015 ( -18.119 0.020 0.000) 18.119 11.060 ( 25.107 8.216 0.000) 26.417 12.501 ( -1.424 -0.072 0.000) 1.426 13.580 ( -6.063 0.260 0.000) 6.069 13.886 ( -26.986 -19.729 0.000) 33.429 14.011 ( 8.782 0.011 0.000) 8.782 15.730 ( 6.453 3.615 0.000) 7.396 16.811 ( 7.664 1.535 0.000) 7.816======================= Grid point 15 (11/125) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.780 ( -11.943 6.143 0.000) 13.430 0.852 ( -6.987 13.876 0.000) 15.535 1.389 ( -23.631 3.462 0.000) 23.883 2.045 ( 11.924 -0.990 0.000) 11.965 2.095 ( 10.280 2.763 0.000) 10.645 2.554 ( -5.835 -5.888 0.000) 8.290 2.764 ( -4.942 -4.845 0.000) 6.920 2.828 ( -1.291 0.287 0.000) 1.323 2.993 ( 3.246 3.193 0.000) 4.553 3.061 ( 2.259 1.056 0.000) 2.494 3.085 ( -3.561 -1.331 0.000) 3.802 3.326 ( -3.755 -0.995 0.000) 3.884 3.577 ( -1.773 2.524 0.000) 3.084 3.794 ( 7.417 11.318 0.000) 13.532 3.855 ( 1.551 -1.590 0.000) 2.221 4.319 ( 3.655 -12.290 0.000) 12.822 4.836 ( 1.881 0.260 0.000) 1.899 5.061 ( 4.343 0.112 0.000) 4.344 6.055 ( -4.853 -0.131 0.000) 4.855 7.090 ( -0.130 0.188 0.000) 0.229 8.377 ( -22.140 -0.012 0.000) 22.140 9.835 ( 3.139 0.006 0.000) 3.139 10.651 ( -18.910 0.052 0.000) 18.910 11.405 ( 19.476 11.816 0.000) 22.780 12.472 ( -1.660 -0.116 0.000) 1.664 13.446 ( -7.828 -0.155 0.000) 7.830 13.528 ( -35.214 -33.457 0.000) 48.574 14.177 ( 8.052 0.009 0.000) 8.052 15.817 ( 5.808 3.687 0.000) 6.880 16.969 ( 11.495 4.032 0.000) 12.182======================= Grid point 16 (12/125) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.499 ( -9.958 10.323 0.000) 14.343 0.567 ( -11.856 12.911 0.000) 17.529 0.871 ( -21.157 14.244 0.000) 25.505 2.217 ( 4.893 1.939 0.000) 5.264 2.235 ( 6.961 -0.165 0.000) 6.963 2.498 ( -7.280 -8.595 0.000) 11.264 2.730 ( -2.649 -3.646 0.000) 4.507 2.806 ( -0.564 0.049 0.000) 0.566 2.899 ( -3.741 4.421 0.000) 5.792 3.092 ( 1.179 -0.763 0.000) 1.404 3.175 ( 1.335 -4.158 0.000) 4.367 3.287 ( 2.763 0.012 0.000) 2.763 3.539 ( -0.422 1.491 0.000) 1.550 3.851 ( 11.730 14.537 0.000) 18.679 3.892 ( 0.962 -1.199 0.000) 1.537 4.456 ( -1.739 -13.204 0.000) 13.318 4.865 ( 1.926 2.046 0.000) 2.810 5.128 ( 2.584 0.122 0.000) 2.587 5.976 ( -3.332 -0.172 0.000) 3.336 7.086 ( -0.106 0.218 0.000) 0.243 8.038 ( -13.041 -0.104 0.000) 13.042 9.886 ( 2.071 0.011 0.000) 2.071 10.351 ( -11.747 0.074 0.000) 11.747 11.570 ( 8.001 9.914 0.000) 12.740 12.445 ( -1.113 -0.129 0.000) 1.120 13.066 ( -50.118 -41.527 0.000) 65.087 13.326 ( -5.291 -0.094 0.000) 5.292 14.297 ( 4.510 0.004 0.000) 4.510 15.876 ( 3.489 3.368 0.000) 4.849 17.176 ( 15.218 6.083 0.000) 16.389======================= Grid point 17 (13/125) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.217 ( -0.000 12.305 0.000) 12.305 0.269 ( -0.000 15.019 0.000) 15.019 0.473 ( -0.000 26.862 0.000) 26.862 2.251 ( -0.000 0.926 0.000) 0.926 2.295 ( -0.000 0.047 0.000) 0.047 2.428 ( 0.000 -2.683 0.000) 2.683 2.728 ( 0.000 -2.059 0.000) 2.059 2.799 ( -0.000 1.568 0.000) 1.568 2.833 ( -0.000 1.849 0.000) 1.849 3.126 ( 0.000 -2.225 0.000) 2.225 3.157 ( 0.000 -0.355 0.000) 0.355 3.387 ( 0.000 -2.634 0.000) 2.634 3.528 ( -0.000 0.807 0.000) 0.807 3.910 ( 0.000 -0.836 0.000) 0.836 4.054 ( -0.000 0.052 0.000) 0.052 4.427 ( 0.000 -4.604 0.000) 4.604 4.861 ( -0.000 3.400 0.000) 3.400 5.152 ( -0.000 0.096 0.000) 0.096 5.944 ( 0.000 -0.146 0.000) 0.146 7.083 ( -0.000 0.177 0.000) 0.177 7.911 ( 0.000 -0.226 0.000) 0.226 9.907 ( -0.000 0.010 0.000) 0.010 10.236 ( -0.000 0.064 0.000) 0.064 11.581 ( -0.000 0.041 0.000) 0.041 12.423 ( 0.000 -1.480 0.000) 1.480 12.435 ( 0.000 -0.104 0.000) 0.104 13.274 ( -0.000 0.031 0.000) 0.031 14.341 ( -0.000 0.002 0.000) 0.002 15.885 ( -0.000 2.526 0.000) 2.526 17.383 ( 0.000 -1.344 0.000) 1.344======================= Grid point 20 (14/125) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 12.889 -0.000 0.000) 12.889 1.273 ( 16.814 -0.000 0.000) 16.814 1.578 ( -13.179 0.000 0.000) 13.179 1.674 ( -7.957 0.000 0.000) 7.957 2.051 ( 4.440 -0.000 0.000) 4.440 2.645 ( 3.460 -0.000 0.000) 3.460 2.811 ( -4.123 0.000 0.000) 4.123 2.894 ( -0.854 0.000 0.000) 0.854 2.963 ( -1.179 0.000 0.000) 1.179 3.017 ( 1.774 -0.000 0.000) 1.774 3.189 ( 1.398 -0.000 0.000) 1.398 3.488 ( 1.360 -0.000 0.000) 1.360 3.560 ( 7.444 -0.000 0.000) 7.444 3.610 ( 3.406 -0.000 0.000) 3.406 3.832 ( -1.647 0.000 0.000) 1.647 4.213 ( -11.185 0.000 0.000) 11.185 4.802 ( -0.764 0.000 0.000) 0.764 4.914 ( -1.818 0.000 0.000) 1.818 6.197 ( 1.500 -0.000 0.000) 1.500 7.093 ( 0.130 -0.000 0.000) 0.130 9.234 ( 13.735 -0.000 0.000) 13.735 9.740 ( -1.072 0.000 0.000) 1.072 10.558 ( -5.939 0.000 0.000) 5.939 11.273 ( 7.805 -0.000 0.000) 7.805 12.521 ( 0.481 -0.000 0.000) 0.481 13.657 ( 2.669 -0.000 0.000) 2.669 13.880 ( -4.138 0.000 0.000) 4.138 14.424 ( -11.144 0.000 0.000) 11.144 15.655 ( 0.270 -0.000 0.000) 0.270 16.679 ( -0.048 0.000 0.000) 0.048======================= Grid point 21 (15/125) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 4.521 -0.111 0.000) 4.522 1.322 ( -12.208 0.271 0.000) 12.211 1.606 ( 16.754 0.170 0.000) 16.755 1.610 ( 4.050 1.933 0.000) 4.488 1.990 ( -9.295 -0.891 0.000) 9.338 2.697 ( -4.804 1.013 0.000) 4.909 2.765 ( 4.503 -1.444 0.000) 4.729 2.891 ( 0.127 -0.211 0.000) 0.246 2.898 ( -5.497 -0.272 0.000) 5.504 3.070 ( 3.838 1.680 0.000) 4.190 3.221 ( 1.126 -1.873 0.000) 2.186 3.468 ( -2.492 2.264 0.000) 3.367 3.677 ( 3.361 0.143 0.000) 3.364 3.709 ( 5.872 -3.168 0.000) 6.672 3.790 ( -2.697 -0.096 0.000) 2.699 4.032 ( -5.747 1.423 0.000) 5.920 4.793 ( -0.143 -0.075 0.000) 0.161 4.915 ( 1.949 0.009 0.000) 1.949 6.196 ( -1.596 -0.007 0.000) 1.596 7.095 ( 0.058 0.013 0.000) 0.059 9.216 ( -14.865 -0.588 0.000) 14.876 9.740 ( 1.070 0.000 0.000) 1.070 10.713 ( 21.274 1.357 0.000) 21.317 11.273 ( -7.780 0.001 0.000) 7.780 12.520 ( -0.606 -0.009 0.000) 0.606 13.663 ( -2.069 0.001 0.000) 2.069 13.880 ( 4.163 0.002 0.000) 4.163 14.101 ( -23.750 -2.954 0.000) 23.933 15.698 ( 4.774 1.681 0.000) 5.061 16.714 ( 3.796 -0.076 0.000) 3.797======================= Grid point 22 (16/125) =======================q-point: (-0.56 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( -10.983 1.739 0.000) 11.120 1.223 ( -1.460 6.321 0.000) 6.488 1.728 ( -7.516 -0.417 0.000) 7.527 1.813 ( 4.229 -1.068 0.000) 4.361 1.911 ( 15.700 1.453 0.000) 15.767 2.579 ( -7.426 -2.230 0.000) 7.754 2.780 ( -7.540 -2.230 0.000) 7.863 2.854 ( 3.785 1.279 0.000) 3.995 2.899 ( 0.865 -0.667 0.000) 1.092 3.095 ( 1.060 3.257 0.000) 3.426 3.246 ( -0.996 -0.564 0.000) 1.145 3.363 ( -6.124 0.920 0.000) 6.193 3.689 ( -1.719 2.655 0.000) 3.163 3.775 ( 1.134 -2.183 0.000) 2.460 3.823 ( 5.501 -0.549 0.000) 5.528 4.018 ( 2.901 -2.625 0.000) 3.912 4.802 ( 1.099 -0.232 0.000) 1.123 4.978 ( 4.372 0.049 0.000) 4.373 6.141 ( -4.109 -0.043 0.000) 4.109 7.095 ( -0.012 0.073 0.000) 0.074 8.822 ( -24.506 -0.577 0.000) 24.513 9.777 ( 2.732 0.001 0.000) 2.732 11.015 ( -18.100 0.013 0.000) 18.100 11.183 ( 28.419 5.438 0.000) 28.934 12.500 ( -1.461 -0.047 0.000) 1.462 13.583 ( -7.121 -0.309 0.000) 7.128 13.607 ( -33.621 -11.363 0.000) 35.489 14.012 ( 8.782 0.007 0.000) 8.782 15.790 ( 6.625 2.869 0.000) 7.220 16.826 ( 8.220 0.394 0.000) 8.230======================= Grid point 23 (17/125) =======================q-point: (-0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( -9.202 4.654 0.000) 10.312 1.084 ( -5.885 12.595 0.000) 13.902 1.430 ( -16.880 0.642 0.000) 16.893 2.036 ( 12.279 0.010 0.000) 12.279 2.150 ( 11.244 3.413 0.000) 11.750 2.466 ( -7.157 -4.145 0.000) 8.271 2.677 ( -5.956 -4.928 0.000) 7.730 2.849 ( -1.141 2.047 0.000) 2.343 2.981 ( 5.277 -2.312 0.000) 5.761 3.083 ( -0.073 1.339 0.000) 1.341 3.139 ( -6.153 5.286 0.000) 8.112 3.285 ( -4.165 -3.726 0.000) 5.589 3.620 ( -2.466 2.336 0.000) 3.397 3.826 ( 1.828 -1.727 0.000) 2.514 3.943 ( 8.533 5.734 0.000) 10.281 4.126 ( 2.659 -9.077 0.000) 9.458 4.841 ( 3.050 0.289 0.000) 3.063 5.063 ( 4.373 0.100 0.000) 4.374 6.053 ( -4.917 -0.116 0.000) 4.919 7.093 ( -0.066 0.166 0.000) 0.178 8.373 ( -22.183 -0.368 0.000) 22.186 9.835 ( 3.145 0.005 0.000) 3.145 10.652 ( -18.879 0.045 0.000) 18.879 11.603 ( 21.548 10.691 0.000) 24.054 12.470 ( -1.695 -0.102 0.000) 1.698 13.034 ( -40.401 -22.881 0.000) 46.430 13.452 ( -7.261 0.210 0.000) 7.264 14.177 ( 8.048 0.008 0.000) 8.048 15.883 ( 5.926 3.596 0.000) 6.932 17.008 ( 11.363 0.979 0.000) 11.405======================= Grid point 24 (18/125) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.668 ( -6.432 8.735 0.000) 10.848 0.750 ( -18.162 8.854 0.000) 20.205 1.146 ( -5.911 15.916 0.000) 16.978 2.226 ( 6.418 -0.967 0.000) 6.491 2.264 ( 4.303 3.523 0.000) 5.561 2.392 ( -4.193 -4.211 0.000) 5.942 2.652 ( -1.801 -5.308 0.000) 5.605 2.819 ( 0.132 1.335 0.000) 1.341 2.960 ( -6.599 1.861 0.000) 6.856 3.087 ( 1.419 0.902 0.000) 1.682 3.122 ( 3.707 -2.154 0.000) 4.287 3.250 ( -1.624 -3.863 0.000) 4.190 3.568 ( -1.073 1.761 0.000) 2.062 3.867 ( 1.056 -1.525 0.000) 1.855 4.017 ( 5.001 5.746 0.000) 7.618 4.260 ( 2.190 -9.244 0.000) 9.500 4.903 ( 4.041 2.127 0.000) 4.567 5.130 ( 2.601 0.139 0.000) 2.604 5.973 ( -3.379 -0.197 0.000) 3.384 7.090 ( -0.067 0.248 0.000) 0.257 8.033 ( -13.298 -0.383 0.000) 13.304 9.886 ( 2.077 0.013 0.000) 2.077 10.353 ( -11.724 0.083 0.000) 11.724 11.726 ( -1.439 8.227 0.000) 8.352 12.443 ( -1.133 -0.147 0.000) 1.143 12.560 ( -26.956 -20.589 0.000) 33.919 13.328 ( -5.177 0.128 0.000) 5.178 14.298 ( 4.507 0.005 0.000) 4.507 15.942 ( 3.500 3.924 0.000) 5.258 17.219 ( 10.787 0.332 0.000) 10.792======================= Grid point 25 (19/125) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.418 ( -0.000 10.758 0.000) 10.758 0.507 ( -0.000 12.297 0.000) 12.297 0.913 ( -0.000 23.865 0.000) 23.865 2.277 ( -0.000 2.154 0.000) 2.154 2.284 ( 0.000 -1.821 0.000) 1.821 2.382 ( 0.000 -1.873 0.000) 1.873 2.676 ( 0.000 -3.845 0.000) 3.845 2.830 ( -0.000 1.829 0.000) 1.829 2.864 ( -0.000 1.180 0.000) 1.180 3.095 ( 0.000 -0.644 0.000) 0.644 3.149 ( 0.000 -0.582 0.000) 0.582 3.313 ( 0.000 -5.989 0.000) 5.989 3.547 ( -0.000 1.316 0.000) 1.316 3.890 ( 0.000 -1.384 0.000) 1.384 4.055 ( -0.000 0.093 0.000) 0.093 4.336 ( 0.000 -5.493 0.000) 5.493 4.925 ( -0.000 3.627 0.000) 3.627 5.154 ( -0.000 0.148 0.000) 0.148 5.941 ( 0.000 -0.224 0.000) 0.224 7.087 ( -0.000 0.271 0.000) 0.271 7.906 ( 0.000 -0.347 0.000) 0.347 9.907 ( -0.000 0.016 0.000) 0.016 10.237 ( -0.000 0.097 0.000) 0.097 11.582 ( -0.000 0.063 0.000) 0.063 12.389 ( 0.000 -2.307 0.000) 2.307 12.433 ( 0.000 -0.159 0.000) 0.159 13.275 ( -0.000 0.047 0.000) 0.047 14.341 ( -0.000 0.003 0.000) 0.003 15.942 ( -0.000 3.855 0.000) 3.855 17.352 ( 0.000 -2.043 0.000) 2.043======================= Grid point 30 (20/125) =======================q-point: (-0.67 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.109 ( -10.336 0.000 0.000) 10.336 1.280 ( 1.660 -0.000 0.000) 1.660 1.729 ( -17.236 0.000 0.000) 17.236 1.799 ( 12.811 -0.000 0.000) 12.811 1.924 ( 16.334 -0.000 0.000) 16.334 2.558 ( -8.085 0.000 0.000) 8.085 2.760 ( -8.364 0.000 0.000) 8.364 2.866 ( 4.675 -0.000 0.000) 4.675 2.893 ( 0.240 -0.000 0.000) 0.240 3.140 ( 1.451 -0.000 0.000) 1.451 3.218 ( -0.315 0.000 0.000) 0.315 3.382 ( -7.610 0.000 0.000) 7.610 3.725 ( -3.777 0.000 0.000) 3.777 3.743 ( 3.249 -0.000 0.000) 3.249 3.801 ( 6.469 -0.000 0.000) 6.469 4.007 ( 1.894 -0.000 0.000) 1.894 4.800 ( 1.147 -0.000 0.000) 1.147 4.978 ( 4.386 -0.000 0.000) 4.386 6.141 ( -4.127 0.000 0.000) 4.127 7.095 ( 0.012 -0.000 0.000) 0.012 8.816 ( -24.299 0.000 0.000) 24.299 9.777 ( 2.733 -0.000 0.000) 2.733 11.015 ( -18.092 0.000 0.000) 18.092 11.232 ( 29.792 -0.000 0.000) 29.792 12.500 ( -1.475 0.000 0.000) 1.475 13.501 ( -37.360 0.000 0.000) 37.360 13.585 ( -5.958 0.000 0.000) 5.958 14.012 ( 8.783 -0.000 0.000) 8.783 15.816 ( 6.524 -0.000 0.000) 6.524 16.829 ( 8.326 -0.000 0.000) 8.326======================= Grid point 32 (21/125) =======================q-point: (-0.56 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -7.721 1.682 0.000) 7.902 1.275 ( -6.640 9.334 0.000) 11.455 1.397 ( -11.350 -4.608 0.000) 12.250 2.042 ( 12.154 0.397 0.000) 12.161 2.200 ( 12.958 1.850 0.000) 13.090 2.416 ( -7.203 -1.556 0.000) 7.370 2.610 ( -7.780 -2.375 0.000) 8.134 2.888 ( -0.139 1.987 0.000) 1.992 2.947 ( 3.514 -1.533 0.000) 3.834 3.120 ( -1.580 2.999 0.000) 3.390 3.203 ( -9.285 -2.474 0.000) 9.609 3.213 ( -2.014 0.172 0.000) 2.021 3.652 ( -3.141 1.077 0.000) 3.321 3.801 ( 2.293 -0.880 0.000) 2.456 3.967 ( 9.408 -1.940 0.000) 9.606 4.054 ( 2.117 0.223 0.000) 2.129 4.845 ( 3.830 0.124 0.000) 3.832 5.064 ( 4.392 0.040 0.000) 4.392 6.052 ( -4.959 -0.046 0.000) 4.959 7.095 ( -0.024 0.066 0.000) 0.070 8.368 ( -22.117 -0.200 0.000) 22.117 9.835 ( 3.149 0.002 0.000) 3.149 10.652 ( -18.859 0.018 0.000) 18.859 11.748 ( 25.052 5.064 0.000) 25.559 12.468 ( -1.717 -0.040 0.000) 1.718 12.753 ( -43.578 -8.894 0.000) 44.477 13.455 ( -7.299 0.076 0.000) 7.300 14.177 ( 8.046 0.003 0.000) 8.046 15.929 ( 5.790 1.453 0.000) 5.970 17.015 ( 10.969 0.091 0.000) 10.969======================= Grid point 33 (22/125) =======================q-point: (-0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( -4.616 4.799 0.000) 6.658 0.874 ( -20.346 5.241 0.000) 21.010 1.373 ( 2.728 9.571 0.000) 9.952 2.205 ( 3.286 -1.157 0.000) 3.483 2.337 ( 4.055 4.950 0.000) 6.399 2.346 ( -0.259 -1.357 0.000) 1.381 2.553 ( -1.454 -6.021 0.000) 6.194 2.855 ( -0.343 3.032 0.000) 3.052 2.966 ( -6.256 -0.220 0.000) 6.260 3.068 ( 2.218 -4.265 0.000) 4.808 3.126 ( -0.026 1.606 0.000) 1.607 3.184 ( -2.898 -2.238 0.000) 3.662 3.596 ( -1.614 1.251 0.000) 2.042 3.843 ( 1.200 -1.145 0.000) 1.658 4.066 ( -0.396 0.105 0.000) 0.410 4.150 ( 6.851 -2.942 0.000) 7.456 4.933 ( 5.340 1.280 0.000) 5.492 5.132 ( 2.615 0.091 0.000) 2.617 5.970 ( -3.419 -0.129 0.000) 3.422 7.093 ( -0.033 0.162 0.000) 0.165 8.027 ( -13.277 -0.292 0.000) 13.280 9.887 ( 2.081 0.009 0.000) 2.081 10.354 ( -11.703 0.054 0.000) 11.703 11.857 ( -16.118 6.910 0.000) 17.537 12.288 ( -4.791 -11.795 0.000) 12.731 12.441 ( -1.151 -0.096 0.000) 1.155 13.330 ( -5.273 0.081 0.000) 5.274 14.298 ( 4.504 0.003 0.000) 4.504 16.000 ( 3.380 2.563 0.000) 4.242 17.213 ( 8.877 -0.550 0.000) 8.894======================= Grid point 34 (23/125) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -0.000 7.699 0.000) 7.699 0.684 ( -0.000 8.038 0.000) 8.038 1.277 ( -0.000 17.664 0.000) 17.664 2.233 ( 0.000 -3.462 0.000) 3.462 2.327 ( -0.000 3.603 0.000) 3.603 2.372 ( -0.000 0.241 0.000) 0.241 2.599 ( 0.000 -5.030 0.000) 5.030 2.858 ( -0.000 1.289 0.000) 1.289 2.870 ( -0.000 0.161 0.000) 0.161 3.112 ( -0.000 1.829 0.000) 1.829 3.139 ( 0.000 -0.555 0.000) 0.555 3.187 ( 0.000 -7.919 0.000) 7.919 3.570 ( -0.000 1.282 0.000) 1.282 3.865 ( 0.000 -1.364 0.000) 1.364 4.057 ( -0.000 0.096 0.000) 0.096 4.250 ( 0.000 -4.204 0.000) 4.204 4.978 ( -0.000 2.458 0.000) 2.458 5.156 ( -0.000 0.131 0.000) 0.131 5.937 ( 0.000 -0.198 0.000) 0.198 7.091 ( -0.000 0.238 0.000) 0.238 7.900 ( 0.000 -0.305 0.000) 0.305 9.907 ( -0.000 0.014 0.000) 0.014 10.239 ( -0.000 0.086 0.000) 0.086 11.583 ( -0.000 0.055 0.000) 0.055 12.350 ( 0.000 -2.070 0.000) 2.070 12.430 ( 0.000 -0.140 0.000) 0.140 13.276 ( -0.000 0.041 0.000) 0.041 14.341 ( -0.000 0.002 0.000) 0.002 16.007 ( -0.000 3.375 0.000) 3.375 17.318 ( 0.000 -1.780 0.000) 1.780======================= Grid point 41 (24/125) =======================q-point: (-0.56 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( -4.039 0.000 0.000) 4.039 0.921 ( -20.979 0.000 0.000) 20.979 1.457 ( 6.038 -0.000 0.000) 6.038 2.194 ( 1.383 -0.000 0.000) 1.383 2.336 ( 1.595 -0.000 0.000) 1.595 2.411 ( 7.703 -0.000 0.000) 7.703 2.470 ( -5.093 0.000 0.000) 5.093 2.902 ( 0.071 -0.000 0.000) 0.071 2.979 ( -9.601 0.000 0.000) 9.601 2.988 ( 2.046 -0.000 0.000) 2.046 3.131 ( -0.177 0.000 0.000) 0.177 3.180 ( -1.602 0.000 0.000) 1.602 3.607 ( -1.842 0.000 0.000) 1.842 3.833 ( 1.290 -0.000 0.000) 1.290 4.055 ( 0.962 -0.000 0.000) 0.962 4.136 ( 5.474 -0.000 0.000) 5.474 4.944 ( 5.748 -0.000 0.000) 5.748 5.133 ( 2.620 -0.000 0.000) 2.620 5.968 ( -3.435 0.000 0.000) 3.435 7.095 ( -0.019 0.000 0.000) 0.019 8.025 ( -13.238 0.000 0.000) 13.238 9.887 ( 2.083 -0.000 0.000) 2.083 10.354 ( -11.695 0.000 0.000) 11.695 11.935 ( -34.210 0.000 0.000) 34.210 12.170 ( 15.426 -0.000 0.000) 15.426 12.440 ( -1.158 0.000 0.000) 1.158 13.331 ( -5.310 0.000 0.000) 5.310 14.298 ( 4.503 -0.000 0.000) 4.503 16.023 ( 3.322 -0.000 0.000) 3.322 17.208 ( 8.361 -0.000 0.000) 8.361======================= Grid point 43 (25/125) =======================q-point: (-0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.673 ( -0.000 2.868 0.000) 2.868 0.778 ( -0.000 2.787 0.000) 2.787 1.495 ( -0.000 6.830 0.000) 6.830 2.186 ( 0.000 -1.570 0.000) 1.570 2.378 ( -0.000 0.256 0.000) 0.256 2.397 ( -0.000 4.098 0.000) 4.098 2.511 ( 0.000 -4.641 0.000) 4.641 2.873 ( -0.000 0.454 0.000) 0.454 2.892 ( -0.000 2.324 0.000) 2.324 3.041 ( 0.000 -6.330 0.000) 6.330 3.132 ( 0.000 -0.232 0.000) 0.232 3.157 ( -0.000 1.250 0.000) 1.250 3.587 ( -0.000 0.557 0.000) 0.557 3.847 ( 0.000 -0.595 0.000) 0.595 4.058 ( -0.000 0.042 0.000) 0.042 4.199 ( 0.000 -1.599 0.000) 1.599 5.007 ( -0.000 0.853 0.000) 0.853 5.158 ( -0.000 0.052 0.000) 0.052 5.935 ( 0.000 -0.078 0.000) 0.078 7.094 ( -0.000 0.094 0.000) 0.094 7.896 ( 0.000 -0.120 0.000) 0.120 9.907 ( -0.000 0.006 0.000) 0.006 10.240 ( -0.000 0.034 0.000) 0.034 11.584 ( -0.000 0.022 0.000) 0.022 12.324 ( 0.000 -0.828 0.000) 0.828 12.429 ( 0.000 -0.055 0.000) 0.055 13.276 ( -0.000 0.016 0.000) 0.016 14.341 ( -0.000 0.001 0.000) 0.001 16.049 ( -0.000 1.329 0.000) 1.329 17.296 ( 0.000 -0.699 0.000) 0.699======================= Grid point 85 (26/125) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.312 ( 0.000 0.000 16.059) 16.059 0.334 ( 0.000 0.000 17.142) 17.142 0.836 ( 0.000 0.000 41.194) 41.194 2.243 ( 0.000 0.000 -3.649) 3.649 2.244 ( 0.000 0.000 -5.097) 5.097 2.469 ( 0.000 0.000 1.593) 1.593 2.770 ( 0.000 0.000 2.236) 2.236 2.823 ( 0.000 0.000 0.971) 0.971 2.831 ( 0.000 0.000 4.701) 4.701 3.036 ( 0.000 0.000 1.692) 1.692 3.134 ( 0.000 0.000 -2.556) 2.556 3.247 ( 0.000 0.000 -2.636) 2.636 3.351 ( 0.000 0.000 -5.200) 5.200 3.905 ( 0.000 0.000 -1.178) 1.178 4.019 ( 0.000 0.000 -3.464) 3.464 4.030 ( 0.000 0.000 1.933) 1.933 4.798 ( 0.000 0.000 -2.590) 2.590 5.137 ( 0.000 0.000 -1.429) 1.429 6.205 ( 0.000 0.000 25.040) 25.040 7.402 ( 0.000 0.000 19.479) 19.479 7.953 ( 0.000 0.000 3.951) 3.951 10.278 ( 0.000 0.000 4.178) 4.178 11.350 ( 0.000 0.000 -11.356) 11.356 11.498 ( 0.000 0.000 -7.940) 7.940 12.491 ( 0.000 0.000 5.109) 5.109 13.245 ( 0.000 0.000 -2.908) 2.908 14.413 ( 0.000 0.000 7.145) 7.145 14.892 ( 0.000 0.000 7.919) 7.919 15.835 ( 0.000 0.000 -2.788) 2.788 16.762 ( 0.000 0.000 -4.910) 4.910======================= Grid point 86 (27/125) =======================q-point: ( 0.11 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.447 ( 8.304 -8.132 11.237) 16.166 0.620 ( 17.614 -3.060 12.735) 21.950 1.010 ( 17.156 -2.605 30.641) 35.213 2.184 ( -5.175 -0.319 -2.609) 5.805 2.187 ( -5.536 -0.371 -3.659) 6.647 2.618 ( 9.481 7.906 -6.323) 13.870 2.769 ( 0.448 -2.024 -0.916) 2.266 2.803 ( -1.407 -0.270 0.516) 1.523 2.896 ( 5.464 -1.372 6.093) 8.298 3.046 ( -1.357 -2.673 -0.904) 3.131 3.148 ( 1.088 -2.797 -3.286) 4.450 3.230 ( -3.678 3.324 -3.266) 5.936 3.310 ( -1.718 -5.554 -5.445) 7.966 3.813 ( -6.235 -2.254 8.882) 11.084 3.896 ( -0.758 0.392 -0.998) 1.313 4.337 ( 10.663 2.448 -16.125) 19.486 4.788 ( -0.603 0.148 -2.774) 2.842 5.117 ( -2.130 0.054 -1.046) 2.373 6.249 ( 4.116 0.212 25.322) 25.655 7.355 ( -3.065 0.829 21.537) 21.770 8.072 ( 12.352 -0.043 3.675) 12.887 10.392 ( 11.667 -0.032 4.095) 12.364 11.044 ( -25.522 10.828 44.841) 52.719 11.320 ( -11.008 -9.218 -5.597) 15.410 12.381 ( -2.779 0.412 -0.519) 2.857 13.292 ( 4.767 -0.035 -3.033) 5.650 14.339 ( -0.903 26.802 12.725) 29.683 14.403 ( -3.070 23.171 14.722) 27.623 15.809 ( -2.952 -0.744 -2.905) 4.208 16.818 ( -6.260 -14.421 -8.914) 18.073======================= Grid point 87 (28/125) =======================q-point: ( 0.22 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( 10.144 -9.210 7.222) 15.488 0.929 ( 13.011 -3.896 17.455) 22.117 1.438 ( 23.149 -0.862 12.208) 26.185 2.037 ( -9.389 0.892 -2.475) 9.750 2.073 ( -7.966 -1.555 0.837) 8.159 2.630 ( 1.366 6.043 -2.163) 6.562 2.755 ( -3.200 -1.368 -1.837) 3.935 2.847 ( 4.569 2.863 -4.262) 6.873 3.016 ( -1.392 -1.792 -1.595) 2.774 3.033 ( 5.230 -1.166 6.649) 8.539 3.128 ( -2.188 2.091 0.437) 3.058 3.223 ( 2.325 -4.228 -7.796) 9.168 3.353 ( 0.443 -4.956 -7.646) 9.122 3.762 ( -2.302 -2.802 7.854) 8.651 3.873 ( -1.004 0.795 -0.453) 1.359 4.363 ( -2.049 6.075 -11.794) 13.424 4.783 ( -0.007 0.022 -3.356) 3.356 5.060 ( -3.614 0.165 -0.095) 3.619 6.337 ( 5.181 0.453 26.340) 26.848 7.303 ( -1.809 0.309 20.298) 20.381 8.400 ( 21.625 -0.215 2.882) 21.817 10.617 ( -12.159 4.540 58.559) 59.980 10.690 ( 18.041 -0.089 5.191) 18.774 11.140 ( -16.643 -9.145 -5.873) 19.877 12.405 ( 3.806 0.370 -5.495) 6.694 13.410 ( 7.146 -0.140 -3.187) 7.826 14.167 ( 10.347 28.946 2.794) 30.866 14.252 ( -7.272 2.106 6.766) 10.154 15.739 ( -5.165 -1.137 -3.250) 6.207 16.773 ( -7.312 -6.917 -8.197) 12.980======================= Grid point 88 (29/125) =======================q-point: ( 0.33 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( 10.329 -7.982 5.498) 14.165 1.199 ( 12.770 -2.488 16.331) 20.880 1.805 ( 7.263 2.423 1.914) 7.892 1.835 ( -3.224 0.991 0.601) 3.426 1.916 ( -9.429 -1.537 5.588) 11.068 2.617 ( 1.662 2.820 -4.277) 5.386 2.695 ( -4.024 -1.369 -4.861) 6.457 2.865 ( -0.346 2.948 -1.782) 3.463 2.988 ( -0.624 -1.092 -1.642) 2.069 3.121 ( 2.213 1.404 2.364) 3.529 3.165 ( 5.336 -2.785 6.641) 8.963 3.294 ( 1.944 -2.418 -8.880) 9.406 3.409 ( 1.651 -3.991 -9.541) 10.473 3.754 ( -1.165 -1.150 5.178) 5.430 3.857 ( 0.366 0.216 1.270) 1.339 4.217 ( -6.746 6.191 -6.685) 11.337 4.780 ( -0.199 0.294 -2.588) 2.613 4.987 ( -3.643 0.246 0.966) 3.777 6.424 ( 4.237 0.428 27.073) 27.405 7.277 ( -0.968 -0.011 18.105) 18.131 8.852 ( 24.759 0.015 1.840) 24.828 10.431 ( -5.420 1.498 56.710) 56.988 10.838 ( -19.284 -6.983 -5.625) 21.267 11.065 ( 16.784 -0.210 4.734) 17.440 12.474 ( 3.205 0.126 -2.729) 4.211 13.545 ( 6.546 -0.170 -2.898) 7.161 14.069 ( -9.242 -0.097 5.572) 10.792 14.190 ( 11.057 18.074 -4.527) 21.666 15.644 ( -5.647 -1.264 -3.884) 6.969 16.686 ( -5.746 -2.734 -8.221) 10.396======================= Grid point 89 (30/125) =======================q-point: ( 0.44 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.214 ( 8.080 -4.860 4.949) 10.649 1.446 ( 11.355 -0.418 12.363) 16.792 1.601 ( -8.509 3.048 1.699) 9.197 1.720 ( -10.724 -1.377 11.259) 15.610 2.010 ( 5.294 1.235 -2.104) 5.829 2.640 ( 1.513 0.977 -10.605) 10.757 2.646 ( -1.387 -0.799 -2.471) 2.944 2.812 ( -2.128 0.890 -2.196) 3.185 3.006 ( 0.680 -0.845 0.016) 1.085 3.146 ( 0.950 0.664 5.574) 5.693 3.268 ( 2.265 -3.250 3.878) 5.544 3.326 ( 0.955 1.848 -7.110) 7.408 3.488 ( 2.564 -3.462 -13.773) 14.431 3.717 ( -1.926 1.555 2.727) 3.683 3.902 ( 3.444 -1.847 3.296) 5.112 4.039 ( -6.384 4.037 -2.235) 7.877 4.774 ( -0.125 0.158 -1.858) 1.869 4.932 ( -1.602 0.132 1.647) 2.302 6.479 ( 1.641 0.176 27.475) 27.525 7.265 ( -0.336 -0.044 16.763) 16.766 9.252 ( 14.375 0.351 1.102) 14.421 10.367 ( -0.667 0.304 55.780) 55.785 10.537 ( -13.603 -2.996 -5.186) 14.864 11.318 ( 7.750 -0.000 4.592) 9.008 12.514 ( 1.049 0.042 -0.778) 1.307 13.642 ( 3.167 -0.060 -1.843) 3.665 13.923 ( -5.027 -0.143 4.243) 6.580 14.248 ( 4.998 6.164 -6.750) 10.418 15.568 ( -2.681 -0.632 -4.552) 5.321 16.622 ( -2.233 -0.656 -8.406) 8.722======================= Grid point 95 (31/125) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( 12.192 -0.000 8.752) 15.008 0.893 ( 13.986 -0.000 17.780) 22.622 1.430 ( 24.442 -0.000 13.781) 28.059 2.046 ( -8.753 0.000 -2.556) 9.119 2.059 ( -8.036 0.000 0.818) 8.077 2.712 ( -1.934 0.000 -3.314) 3.837 2.721 ( -3.663 0.000 -0.000) 3.663 2.886 ( 7.945 -0.000 -11.147) 13.689 2.986 ( -1.805 0.000 -0.694) 1.934 3.025 ( 5.708 -0.000 9.357) 10.961 3.141 ( 0.406 -0.000 -1.138) 1.208 3.175 ( -2.912 0.000 -7.462) 8.010 3.312 ( 3.402 -0.000 -5.105) 6.135 3.737 ( -1.697 0.000 9.817) 9.963 3.881 ( -0.994 0.000 -0.528) 1.126 4.419 ( -2.465 0.000 -14.026) 14.240 4.783 ( 0.115 -0.000 -3.111) 3.113 5.061 ( -3.587 0.000 0.110) 3.589 6.341 ( 5.162 -0.000 26.436) 26.935 7.307 ( -2.098 0.000 20.405) 20.513 8.398 ( 21.606 -0.000 3.057) 21.821 10.671 ( -15.759 0.000 64.816) 66.705 10.687 ( 18.385 -0.000 3.541) 18.723 11.047 ( -14.300 0.000 -9.059) 16.928 12.408 ( 3.592 -0.000 -5.249) 6.360 13.409 ( 7.122 -0.000 -3.135) 7.781 14.241 ( -8.455 0.000 6.404) 10.606 14.488 ( -2.324 0.000 -1.165) 2.599 15.736 ( -4.642 0.000 -3.491) 5.809 16.691 ( -3.190 0.000 -6.131) 6.911======================= Grid point 96 (32/125) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.871 ( 12.758 -3.237 6.282) 14.584 1.166 ( 14.367 -1.066 16.544) 21.938 1.822 ( 12.392 0.136 2.971) 12.744 1.861 ( -10.049 1.339 0.468) 10.149 1.900 ( -5.550 -0.491 5.973) 8.168 2.647 ( -2.242 0.390 -0.641) 2.364 2.680 ( -1.916 0.087 -7.751) 7.985 2.907 ( -3.926 1.399 -1.603) 4.466 2.980 ( 1.421 0.145 -2.904) 3.237 3.135 ( 4.361 -0.396 3.542) 5.632 3.143 ( 1.678 0.983 4.080) 4.519 3.218 ( 4.033 -4.452 -12.103) 13.512 3.382 ( 3.385 -0.204 -5.003) 6.044 3.732 ( 0.458 -0.868 7.973) 8.033 3.865 ( -0.336 0.360 0.543) 0.733 4.295 ( -8.273 2.490 -9.734) 13.015 4.783 ( -0.207 0.100 -2.597) 2.607 4.990 ( -3.668 0.100 1.344) 3.908 6.430 ( 4.097 0.199 27.361) 27.666 7.277 ( -1.076 0.013 18.143) 18.174 8.850 ( 24.961 -0.096 2.111) 25.051 10.458 ( -6.919 1.216 60.317) 60.725 10.741 ( -16.832 -3.443 -7.805) 18.871 11.063 ( 17.471 -0.047 4.703) 18.093 12.476 ( 3.102 0.045 -2.631) 4.068 13.542 ( 6.576 -0.084 -2.768) 7.135 14.067 ( -9.458 -0.103 5.427) 10.905 14.427 ( -0.205 7.702 -6.406) 10.020 15.642 ( -4.529 0.532 -4.269) 6.247 16.640 ( -3.322 -1.896 -7.363) 8.297======================= Grid point 97 (33/125) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.135 ( 11.410 -3.646 4.933) 12.954 1.439 ( 12.900 -0.341 13.052) 18.354 1.660 ( -8.292 3.154 2.339) 9.175 1.699 ( -9.507 -0.917 9.804) 13.687 2.026 ( 3.214 0.584 -1.712) 3.688 2.640 ( 0.951 0.086 -1.732) 1.978 2.655 ( 0.034 0.613 -10.490) 10.508 2.814 ( -4.746 -0.545 -1.906) 5.144 3.004 ( 1.889 0.541 -0.169) 1.973 3.153 ( -0.156 0.190 4.271) 4.278 3.211 ( 1.995 -2.788 2.878) 4.477 3.344 ( 5.019 -0.163 -10.393) 11.543 3.437 ( 2.469 -1.653 -7.220) 7.807 3.744 ( 0.070 1.148 4.399) 4.547 3.876 ( 1.695 -0.998 3.223) 3.776 4.102 ( -8.673 2.878 -5.715) 10.778 4.776 ( -0.395 0.056 -1.918) 1.959 4.934 ( -1.784 0.094 1.896) 2.606 6.482 ( 1.389 0.157 27.661) 27.696 7.265 ( -0.281 -0.019 16.741) 16.743 9.253 ( 13.852 -0.102 1.373) 13.921 10.372 ( -1.611 0.259 57.287) 57.310 10.493 ( -8.611 -1.875 -6.319) 10.844 11.318 ( 7.754 -0.001 4.592) 9.012 12.515 ( 0.984 0.023 -0.752) 1.239 13.641 ( 3.227 -0.098 -1.744) 3.670 13.921 ( -4.823 -0.087 4.088) 6.323 14.330 ( -5.922 3.099 -6.969) 9.656 15.579 ( -0.680 1.461 -5.026) 5.278 16.607 ( -1.074 -0.883 -8.171) 8.289======================= Grid point 98 (34/125) =======================q-point: (-0.56 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( -1.209 1.932 5.054) 5.544 1.452 ( -9.800 0.283 11.792) 15.335 1.580 ( 5.539 1.026 1.047) 5.729 1.741 ( 12.335 1.051 12.357) 17.492 1.985 ( -7.132 -1.621 -2.605) 7.764 2.626 ( -3.197 -0.663 -11.123) 11.592 2.665 ( 1.579 1.361 -2.562) 3.303 2.787 ( 1.062 -1.908 -2.043) 2.990 3.030 ( 1.283 1.898 -0.109) 2.294 3.132 ( -2.238 -0.888 6.345) 6.787 3.262 ( 0.475 -3.234 -0.165) 3.273 3.345 ( -2.102 3.361 -3.483) 5.277 3.520 ( 2.488 -0.356 -15.183) 15.390 3.716 ( 0.202 1.942 3.017) 3.593 3.920 ( -2.036 -0.824 3.995) 4.559 3.984 ( 1.290 -1.280 -1.439) 2.318 4.771 ( -0.173 -0.210 -1.872) 1.892 4.930 ( 1.394 -0.103 1.429) 1.999 6.477 ( -1.910 -0.097 27.307) 27.374 7.266 ( 0.411 0.053 16.807) 16.812 9.241 ( -14.730 -0.755 1.149) 14.794 10.363 ( 0.612 -0.186 56.877) 56.881 10.588 ( 17.965 2.738 -6.934) 19.450 11.318 ( -7.743 -0.001 4.589) 9.000 12.513 ( -1.125 -0.045 -0.817) 1.391 13.643 ( -3.074 -0.031 -1.951) 3.641 13.926 ( 5.244 0.133 4.425) 6.863 14.135 ( -16.030 -6.304 -5.768) 18.165 15.600 ( 4.509 2.607 -4.994) 7.216 16.628 ( 3.102 0.091 -8.508) 9.056======================= Grid point 99 (35/125) =======================q-point: (-0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( -6.791 9.118 4.531) 12.239 1.244 ( -10.453 2.517 16.068) 19.333 1.754 ( -1.495 -2.915 0.584) 3.328 1.820 ( -1.518 -1.007 -0.164) 1.829 1.954 ( 11.221 2.732 6.103) 13.063 2.564 ( -4.099 -3.103 -5.293) 7.379 2.700 ( 1.767 -1.330 -5.280) 5.724 2.832 ( 1.535 -0.245 -0.688) 1.699 3.016 ( 0.156 2.135 -0.339) 2.167 3.092 ( -2.846 -1.749 4.510) 5.612 3.225 ( -5.144 3.699 4.346) 7.683 3.293 ( -1.413 -1.591 -6.779) 7.105 3.508 ( 0.776 6.172 -12.937) 14.355 3.756 ( 3.058 -0.844 1.847) 3.671 3.867 ( -1.272 1.121 2.494) 3.016 4.100 ( 4.395 -6.762 -2.502) 8.444 4.774 ( 0.191 -0.402 -2.644) 2.682 4.982 ( 3.605 -0.266 0.421) 3.639 6.417 ( -4.409 -0.385 26.668) 27.033 7.278 ( 0.874 0.072 18.089) 18.111 8.848 ( -24.396 -0.368 1.745) 24.462 10.412 ( 4.283 -0.704 56.645) 56.811 10.958 ( 18.343 6.249 -7.032) 20.615 11.073 ( -12.311 0.909 4.162) 13.027 12.472 ( -3.409 -0.170 -2.910) 4.485 13.547 ( -6.485 0.113 -3.090) 7.184 13.859 ( -23.564 -18.349 -2.416) 29.964 14.076 ( 9.679 0.254 6.175) 11.483 15.686 ( 6.713 3.208 -4.300) 8.593 16.722 ( 7.313 1.351 -8.770) 11.498======================= Grid point 100 (36/125) =======================q-point: (-0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( -7.238 12.465 4.837) 15.204 1.014 ( -10.675 5.524 17.057) 20.867 1.455 ( -19.666 0.919 8.289) 21.361 2.019 ( 10.477 -1.055 -2.510) 10.825 2.112 ( 8.011 2.871 0.996) 8.568 2.529 ( -3.853 -5.392 -1.555) 6.808 2.738 ( -0.579 -4.052 -2.706) 4.906 2.829 ( -0.495 1.686 0.666) 1.880 3.037 ( 2.432 0.832 -2.398) 3.516 3.069 ( -3.894 0.143 -0.989) 4.020 3.091 ( -1.534 0.860 8.324) 8.508 3.260 ( -2.527 0.113 -5.511) 6.064 3.470 ( 1.299 7.474 -9.642) 12.269 3.815 ( 3.816 2.071 1.818) 4.707 3.863 ( 1.239 0.453 0.580) 1.441 4.228 ( 1.228 -8.920 -7.222) 11.542 4.783 ( 0.447 -0.059 -3.930) 3.955 5.056 ( 3.680 -0.243 -0.605) 3.737 6.328 ( -5.190 -0.531 26.061) 26.578 7.298 ( 1.324 -0.221 20.040) 20.085 8.403 ( -21.670 0.007 2.722) 21.840 10.548 ( 9.003 -3.089 57.777) 58.556 10.691 ( -18.617 0.060 4.291) 19.105 11.316 ( 18.719 10.493 -7.224) 22.643 12.394 ( -4.712 -0.924 -6.342) 7.955 13.413 ( -7.204 0.179 -3.309) 7.930 13.593 ( -27.295 -32.300 6.787) 42.829 14.253 ( 8.649 0.372 7.329) 11.343 15.780 ( 5.929 3.290 -3.652) 7.702 16.868 ( 10.119 3.693 -9.756) 14.533======================= Grid point 101 (37/125) =======================q-point: (-0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( -9.477 11.346 7.239) 16.461 0.723 ( -12.771 9.368 11.006) 19.287 1.094 ( -12.652 6.891 24.934) 28.796 2.186 ( 6.155 -0.156 -4.782) 7.796 2.209 ( 4.642 2.132 -1.256) 5.261 2.492 ( -5.645 -6.002 -0.201) 8.243 2.747 ( -1.791 -3.779 0.972) 4.294 2.818 ( 1.135 1.334 1.792) 2.506 2.938 ( -4.915 3.029 4.015) 7.032 3.064 ( 1.174 -0.052 -2.560) 2.817 3.147 ( -0.346 -2.372 -2.917) 3.776 3.240 ( 3.782 1.560 -2.836) 4.978 3.427 ( 0.940 7.358 -8.003) 10.912 3.871 ( 3.587 1.567 0.562) 3.955 3.893 ( 3.871 2.394 0.567) 4.587 4.258 ( -6.580 -6.353 -12.159) 15.215 4.789 ( 0.381 0.404 -4.204) 4.241 5.115 ( 2.180 -0.138 -1.358) 2.572 6.243 ( -3.899 -0.402 25.378) 25.678 7.335 ( 1.932 -1.184 21.813) 21.930 8.072 ( -12.620 -0.079 3.558) 13.112 10.393 ( -11.660 0.080 4.110) 12.364 10.850 ( 17.847 -10.049 53.852) 57.615 11.480 ( 7.372 8.656 -7.637) 13.697 12.363 ( 2.322 -1.908 -1.490) 3.355 13.292 ( -5.243 -0.666 -2.419) 5.812 13.389 ( -30.782 -48.562 28.812) 64.311 14.379 ( 4.841 0.369 7.912) 9.283 15.843 ( 3.488 3.003 -3.264) 5.642 17.023 ( 10.581 7.083 -13.380) 18.471======================= Grid point 102 (38/125) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.392 ( -0.000 6.084 13.972) 15.239 0.487 ( -0.000 15.875 9.491) 18.496 0.906 ( -0.000 7.798 36.536) 37.359 2.245 ( 0.000 0.029 -5.163) 5.163 2.245 ( -0.000 0.807 -2.244) 2.385 2.446 ( 0.000 -2.395 1.914) 3.066 2.752 ( 0.000 -2.624 2.179) 3.410 2.844 ( -0.000 1.368 4.512) 4.715 2.847 ( -0.000 2.361 1.395) 2.742 3.078 ( -0.000 0.722 -2.851) 2.941 3.132 ( 0.000 -0.300 -2.511) 2.529 3.296 ( -0.000 3.020 -6.794) 7.435 3.382 ( -0.000 5.002 -5.438) 7.388 3.897 ( 0.000 -0.900 -1.132) 1.446 4.020 ( -0.000 0.049 -3.466) 3.467 4.080 ( -0.000 4.185 -5.923) 7.253 4.793 ( 0.000 -0.275 -3.065) 3.078 5.137 ( 0.000 -0.071 -1.571) 1.573 6.204 ( 0.000 -0.131 25.052) 25.053 7.377 ( 0.000 -2.246 21.255) 21.373 7.951 ( 0.000 -0.205 3.970) 3.976 10.278 ( -0.000 0.064 4.178) 4.179 11.233 ( 0.000 -12.620 13.817) 18.713 11.498 ( -0.000 0.027 -7.949) 7.950 12.491 ( 0.000 -0.074 5.133) 5.133 13.245 ( -0.000 0.035 -2.904) 2.904 13.523 ( 0.000 -86.652 77.109) 115.993 14.423 ( -0.000 0.087 8.159) 8.159 15.855 ( -0.000 2.260 -3.040) 3.788 17.073 ( -0.000 12.918 -20.151) 23.937======================= Grid point 105 (39/125) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( 12.431 -0.000 4.964) 13.385 1.436 ( 13.585 -0.000 13.345) 19.044 1.687 ( -9.072 0.000 9.802) 13.355 1.693 ( -7.821 0.000 1.943) 8.058 2.030 ( 2.175 -0.000 -1.609) 2.706 2.643 ( 3.236 -0.000 -0.036) 3.236 2.660 ( -1.197 0.000 -11.723) 11.784 2.806 ( -6.197 0.000 -1.653) 6.414 3.012 ( 2.158 -0.000 -0.320) 2.182 3.154 ( -0.547 0.000 2.840) 2.892 3.185 ( 1.367 -0.000 3.557) 3.811 3.336 ( 8.381 -0.000 -13.583) 15.961 3.427 ( 0.828 -0.000 -3.312) 3.414 3.753 ( 1.753 -0.000 6.054) 6.302 3.868 ( 0.451 -0.000 2.734) 2.771 4.128 ( -9.523 0.000 -7.331) 12.018 4.776 ( -0.504 0.000 -1.960) 2.023 4.935 ( -1.856 0.000 2.010) 2.735 6.484 ( 1.283 -0.000 27.744) 27.774 7.264 ( -0.263 0.000 16.737) 16.739 9.252 ( 13.605 -0.000 1.571) 13.696 10.375 ( -2.512 0.000 59.347) 59.400 10.477 ( -6.044 0.000 -8.285) 10.256 11.318 ( 7.756 -0.000 4.591) 9.013 12.515 ( 0.959 -0.000 -0.744) 1.214 13.640 ( 3.247 -0.000 -1.705) 3.668 13.921 ( -4.739 0.000 4.029) 6.220 14.356 ( -10.333 0.000 -6.839) 12.392 15.596 ( -0.143 0.000 -5.518) 5.520 16.598 ( -0.413 0.000 -8.017) 8.027======================= Grid point 106 (40/125) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( 4.668 -0.118 4.931) 6.791 1.455 ( -8.946 0.070 11.510) 14.578 1.617 ( 2.802 1.947 0.746) 3.493 1.753 ( 13.191 0.295 12.866) 18.429 1.960 ( -8.337 -0.977 -2.875) 8.873 2.618 ( -4.215 -0.209 -11.727) 12.463 2.691 ( -2.146 1.359 -2.345) 3.457 2.753 ( 4.128 -1.698 -1.554) 4.727 3.064 ( 3.224 1.568 -0.446) 3.613 3.119 ( -3.170 -0.448 6.600) 7.336 3.208 ( 0.376 -2.239 -1.542) 2.744 3.396 ( -2.412 2.182 -3.058) 4.464 3.493 ( 6.182 -1.733 -13.220) 14.696 3.765 ( -0.129 2.561 2.396) 3.509 3.880 ( -0.397 -2.356 5.546) 6.039 3.989 ( -3.378 0.570 -3.193) 4.683 4.768 ( -0.361 -0.101 -1.928) 1.964 4.929 ( 1.258 -0.037 1.324) 1.827 6.476 ( -2.084 -0.025 27.221) 27.301 7.267 ( 0.467 0.024 16.847) 16.853 9.230 ( -14.802 -0.402 1.360) 14.870 10.361 ( 0.825 -0.055 58.267) 58.273 10.623 ( 20.400 1.104 -8.873) 22.273 11.318 ( -7.737 -0.001 4.585) 8.994 12.513 ( -1.175 -0.019 -0.849) 1.450 13.642 ( -2.989 -0.030 -2.018) 3.607 13.928 ( 5.379 0.054 4.547) 7.043 14.054 ( -22.241 -2.624 -4.855) 22.916 15.639 ( 4.968 1.428 -5.644) 7.653 16.627 ( 3.595 -0.070 -8.510) 9.238======================= Grid point 107 (41/125) =======================q-point: (-0.56 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( -2.343 6.188 4.179) 7.826 1.280 ( -8.611 1.566 15.754) 18.022 1.716 ( -7.591 -1.359 -0.614) 7.736 1.799 ( 4.954 -1.294 -1.140) 5.246 2.001 ( 12.038 2.358 7.234) 14.241 2.517 ( -6.153 -2.135 -5.817) 8.732 2.662 ( -1.704 -2.221 -5.251) 5.950 2.844 ( 4.537 0.973 -0.932) 4.732 3.046 ( -3.306 0.106 5.929) 6.789 3.083 ( -0.465 1.919 -0.724) 2.103 3.235 ( -0.669 -3.087 -2.696) 4.153 3.298 ( -5.332 2.632 -1.430) 6.116 3.593 ( 4.483 3.051 -14.150) 15.153 3.748 ( 1.535 0.861 2.486) 3.046 3.869 ( -1.699 -1.744 3.375) 4.161 4.010 ( 2.589 -3.019 -0.653) 4.031 4.767 ( 0.187 -0.302 -2.750) 2.773 4.978 ( 3.571 -0.165 -0.027) 3.575 6.412 ( -4.536 -0.207 26.353) 26.742 7.279 ( 0.839 0.073 18.114) 18.134 8.841 ( -24.005 -0.396 1.891) 24.083 10.405 ( 3.766 -0.183 57.876) 57.999 11.028 ( -1.386 1.729 -3.225) 3.913 11.106 ( 10.140 2.724 -2.691) 10.839 12.469 ( -3.674 -0.136 -3.111) 4.817 13.548 ( -6.814 -0.082 -3.216) 7.535 13.599 ( -30.673 -10.838 -0.662) 32.538 14.081 ( 9.795 0.190 6.522) 11.769 15.739 ( 6.909 2.533 -4.965) 8.877 16.736 ( 7.852 0.354 -8.947) 11.909======================= Grid point 108 (42/125) =======================q-point: (-0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.101 ( -6.967 5.915 16.039) 18.460 1.112 ( -7.288 10.203 4.440) 13.301 1.457 ( -14.881 -1.017 4.161) 15.485 2.007 ( 11.025 -0.233 -2.779) 11.372 2.168 ( 8.164 3.521 0.972) 8.944 2.446 ( -4.365 -4.261 -1.227) 6.222 2.653 ( -2.434 -4.919 -2.327) 5.962 2.878 ( 0.290 3.382 2.456) 4.189 3.025 ( 0.548 -2.675 2.587) 3.761 3.056 ( -0.089 1.368 -2.616) 2.953 3.158 ( -5.040 4.121 3.547) 7.413 3.234 ( -2.492 -2.915 -4.148) 5.649 3.592 ( 0.575 6.692 -6.458) 9.317 3.810 ( 3.067 -1.371 -1.011) 3.509 3.891 ( 3.846 0.529 -2.167) 4.446 4.085 ( 0.515 -6.577 -3.157) 7.314 4.781 ( 1.059 -0.091 -4.575) 4.697 5.052 ( 3.748 -0.204 -1.166) 3.930 6.320 ( -5.174 -0.367 25.746) 26.263 7.296 ( 1.014 -0.044 19.819) 19.844 8.401 ( -21.661 -0.197 2.818) 21.845 10.511 ( 7.097 -1.325 58.868) 59.309 10.692 ( -18.734 0.047 4.066) 19.171 11.485 ( 20.461 8.828 -11.104) 24.897 12.371 ( -7.439 -1.834 -7.982) 11.064 13.126 ( -31.999 -20.997 8.595) 39.226 13.416 ( -7.198 0.123 -3.475) 7.994 14.259 ( 8.725 0.333 7.858) 11.747 15.839 ( 6.050 3.213 -4.328) 8.103 16.906 ( 10.366 1.017 -10.026) 14.458======================= Grid point 109 (43/125) =======================q-point: (-0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -16.702 7.184 5.279) 18.932 0.918 ( -4.453 10.979 14.103) 18.419 1.233 ( -5.617 8.686 13.063) 16.662 2.178 ( 6.118 -0.656 -4.667) 7.722 2.257 ( 4.616 3.227 -0.942) 5.710 2.411 ( -3.229 -3.552 1.354) 4.988 2.661 ( -1.777 -5.768 0.786) 6.086 2.847 ( 0.469 2.121 3.170) 3.842 2.974 ( -5.463 0.613 1.338) 5.658 3.078 ( 0.656 2.005 -1.353) 2.506 3.117 ( 1.661 -0.980 -0.351) 1.960 3.227 ( 0.562 -2.815 -1.094) 3.071 3.538 ( -0.141 5.545 -4.307) 7.023 3.857 ( 1.020 -1.324 -1.004) 1.949 3.967 ( 5.210 3.893 -4.297) 7.795 4.134 ( -2.092 -7.456 -8.596) 11.570 4.801 ( 1.110 0.906 -6.537) 6.693 5.112 ( 2.246 -0.156 -1.841) 2.909 6.236 ( -3.671 -0.344 25.324) 25.591 7.319 ( 1.126 -0.609 21.490) 21.528 8.069 ( -12.838 -0.239 3.621) 13.341 10.394 ( -11.650 0.089 4.124) 12.359 10.717 ( 12.252 -5.408 61.409) 62.853 11.618 ( -0.414 7.532 -10.547) 12.967 12.296 ( -0.854 -6.867 -4.555) 8.284 12.782 ( -24.772 -21.860 17.455) 37.366 13.296 ( -4.917 0.087 -3.153) 5.842 14.387 ( 4.875 0.438 8.509) 9.816 15.902 ( 3.515 3.521 -3.910) 6.328 17.086 ( 8.992 1.276 -12.522) 15.469======================= Grid point 110 (44/125) =======================q-point: (-0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( -0.000 7.704 9.267) 12.051 0.761 ( -0.000 14.556 10.885) 18.176 1.084 ( -0.000 12.180 22.601) 25.674 2.240 ( 0.000 -0.748 -4.912) 4.969 2.278 ( -0.000 2.973 -1.051) 3.154 2.399 ( 0.000 -2.637 2.157) 3.407 2.686 ( 0.000 -4.903 1.439) 5.110 2.872 ( -0.000 1.663 4.202) 4.519 2.880 ( -0.000 1.044 1.553) 1.871 3.075 ( -0.000 0.515 -1.987) 2.053 3.125 ( 0.000 -0.485 -2.387) 2.436 3.286 ( 0.000 -3.189 -1.714) 3.620 3.491 ( -0.000 5.754 -5.510) 7.967 3.877 ( 0.000 -1.271 -1.174) 1.730 4.021 ( -0.000 0.088 -3.474) 3.475 4.119 ( 0.000 -0.197 -12.255) 12.256 4.801 ( -0.000 1.267 -6.118) 6.248 5.135 ( 0.000 -0.117 -1.948) 1.952 6.201 ( 0.000 -0.200 25.084) 25.084 7.343 ( 0.000 -1.519 22.213) 22.265 7.946 ( 0.000 -0.313 4.019) 4.031 10.280 ( -0.000 0.098 4.178) 4.179 10.993 ( 0.000 -12.786 55.739) 57.187 11.499 ( -0.000 0.042 -7.973) 7.973 12.489 ( 0.000 -0.113 5.192) 5.193 12.574 ( 0.000 -30.346 32.290) 44.312 13.246 ( -0.000 0.053 -2.895) 2.895 14.429 ( -0.000 0.460 8.512) 8.524 15.906 ( -0.000 3.464 -3.591) 4.990 17.175 ( -0.000 1.634 -15.751) 15.836======================= Grid point 115 (45/125) =======================q-point: (-0.67 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.293 ( -7.843 0.000 15.923) 17.750 1.321 ( 0.631 -0.000 3.986) 4.036 1.706 ( -15.691 0.000 -1.486) 15.762 1.785 ( 11.854 -0.000 -1.335) 11.929 2.024 ( 12.614 -0.000 7.923) 14.896 2.498 ( -7.177 0.000 -6.154) 9.454 2.641 ( -2.740 0.000 -5.153) 5.837 2.854 ( 5.343 -0.000 -1.203) 5.477 3.041 ( -4.297 0.000 7.044) 8.251 3.122 ( 1.003 -0.000 -1.666) 1.945 3.190 ( -1.202 0.000 -3.692) 3.883 3.325 ( -5.505 0.000 -1.251) 5.645 3.613 ( 7.488 -0.000 -13.638) 15.558 3.780 ( 0.879 -0.000 -0.564) 1.045 3.826 ( -3.671 0.000 7.727) 8.555 3.990 ( 2.167 -0.000 -1.262) 2.508 4.764 ( 0.186 -0.000 -2.805) 2.811 4.977 ( 3.557 -0.000 -0.196) 3.563 6.410 ( -4.583 0.000 26.239) 26.637 7.280 ( 0.835 -0.000 18.133) 18.152 8.837 ( -23.830 0.000 1.993) 23.914 10.404 ( 3.633 -0.000 58.498) 58.610 11.039 ( -9.529 0.000 -0.421) 9.538 11.135 ( 19.370 -0.000 -6.871) 20.552 12.468 ( -3.818 0.000 -3.206) 4.985 13.501 ( -33.548 0.000 0.057) 33.548 13.550 ( -6.370 0.000 -3.285) 7.167 14.082 ( 9.826 -0.000 6.652) 11.866 15.762 ( 6.846 -0.000 -5.258) 8.632 16.738 ( 7.965 -0.000 -8.977) 12.001======================= Grid point 117 (46/125) =======================q-point: (-0.56 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( -6.252 1.669 18.243) 19.357 1.289 ( -7.210 8.828 1.811) 11.541 1.408 ( -10.333 -4.904 1.978) 11.608 2.009 ( 11.065 0.259 -3.225) 11.528 2.223 ( 8.893 2.332 1.157) 9.266 2.386 ( -4.912 -2.408 -2.020) 5.831 2.588 ( -3.560 -2.159 -1.708) 4.501 2.933 ( 2.337 2.707 2.298) 4.251 2.984 ( -0.620 -2.057 3.861) 4.419 3.094 ( -1.691 3.171 -2.337) 4.286 3.165 ( -4.077 -4.232 -2.717) 6.474 3.214 ( -4.076 1.644 1.087) 4.528 3.703 ( -0.864 6.120 -0.908) 6.247 3.787 ( 3.886 -1.415 -2.109) 4.642 3.840 ( 3.630 -4.878 -5.931) 8.495 4.032 ( 1.371 -0.432 -1.958) 2.429 4.780 ( 1.498 -0.047 -5.019) 5.237 5.050 ( 3.788 -0.079 -1.523) 4.083 6.315 ( -5.163 -0.127 25.557) 26.073 7.296 ( 0.887 0.009 19.720) 19.739 8.398 ( -21.612 -0.114 2.965) 21.815 10.498 ( 6.313 -0.324 59.913) 60.245 10.693 ( -18.756 0.018 4.006) 19.179 11.602 ( 23.229 3.940 -14.387) 27.606 12.337 ( -12.729 -1.573 -9.542) 15.986 12.884 ( -30.822 -6.970 10.301) 33.237 13.417 ( -7.199 0.039 -3.564) 8.034 14.263 ( 8.760 0.127 8.184) 11.989 15.880 ( 5.947 1.301 -4.781) 7.741 16.914 ( 10.175 0.130 -9.987) 14.258======================= Grid point 118 (47/125) =======================q-point: (-0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( -18.031 4.363 3.437) 18.867 1.065 ( -3.635 5.765 20.825) 21.912 1.369 ( 0.868 6.307 1.290) 6.496 2.166 ( 4.782 -0.624 -4.114) 6.339 2.309 ( 3.826 2.346 -1.187) 4.642 2.371 ( 0.227 -1.023 -0.035) 1.048 2.564 ( -1.916 -4.908 1.458) 5.467 2.896 ( -0.778 3.496 4.172) 5.498 2.974 ( -4.800 0.113 0.942) 4.893 3.085 ( 2.599 -1.814 -0.175) 3.174 3.127 ( -0.487 0.258 1.863) 1.943 3.166 ( -1.956 -2.090 -1.384) 3.180 3.622 ( -1.751 4.061 1.103) 4.557 3.836 ( 1.085 -0.971 -0.781) 1.652 3.995 ( 6.086 -3.001 -12.827) 14.511 4.038 ( -1.078 -0.943 -3.029) 3.351 4.815 ( 2.073 0.645 -8.295) 8.575 5.110 ( 2.298 -0.102 -2.265) 3.228 6.231 ( -3.538 -0.192 25.253) 25.500 7.313 ( 0.776 -0.190 21.119) 21.134 8.065 ( -12.909 -0.197 3.744) 13.442 10.396 ( -11.641 0.057 4.128) 12.351 10.656 ( 9.462 -2.053 64.756) 65.476 11.747 ( -10.566 7.627 -10.534) 16.757 12.125 ( -2.904 -11.352 -10.349) 15.633 12.574 ( -10.265 -5.046 10.298) 15.391 13.297 ( -4.962 0.056 -3.194) 5.901 14.393 ( 4.896 0.269 9.018) 10.265 15.955 ( 3.419 2.306 -4.460) 6.075 17.092 ( 7.884 -0.138 -11.728) 14.132======================= Grid point 119 (48/125) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( -0.000 6.109 6.038) 8.589 0.966 ( -0.000 9.113 19.368) 21.405 1.296 ( -0.000 11.409 5.476) 12.655 2.215 ( 0.000 -1.971 -3.155) 3.720 2.340 ( -0.000 3.924 -0.746) 3.994 2.367 ( 0.000 -0.982 0.895) 1.328 2.592 ( 0.000 -5.595 0.828) 5.656 2.888 ( -0.000 0.566 1.852) 1.936 2.897 ( -0.000 1.200 3.992) 4.168 3.107 ( -0.000 2.682 -0.874) 2.821 3.116 ( 0.000 -0.456 -2.224) 2.270 3.202 ( 0.000 -6.161 2.062) 6.497 3.573 ( -0.000 3.920 -0.761) 3.993 3.855 ( 0.000 -1.194 -1.026) 1.574 4.023 ( -0.000 0.090 -3.486) 3.487 4.084 ( 0.000 -3.110 -13.458) 13.813 4.828 ( -0.000 1.528 -9.478) 9.601 5.133 ( 0.000 -0.107 -2.390) 2.392 6.197 ( 0.000 -0.176 25.120) 25.120 7.325 ( 0.000 -0.605 21.868) 21.876 7.941 ( 0.000 -0.275 4.074) 4.083 10.282 ( -0.000 0.086 4.178) 4.179 10.830 ( 0.000 -6.181 71.912) 72.177 11.499 ( -0.000 0.037 -7.999) 7.999 12.249 ( 0.000 -11.029 -4.305) 11.839 12.487 ( 0.000 -0.100 5.260) 5.261 13.247 ( -0.000 0.047 -2.885) 2.885 14.437 ( -0.000 0.385 9.124) 9.132 15.965 ( -0.000 3.039 -4.197) 5.182 17.178 ( 0.000 -0.575 -13.291) 13.303======================= Grid point 126 (49/125) =======================q-point: (-0.56 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( -18.396 0.000 2.713) 18.595 1.114 ( -3.564 0.000 23.387) 23.657 1.427 ( 3.532 -0.000 -2.791) 4.501 2.161 ( 3.711 -0.000 -3.776) 5.295 2.327 ( 1.043 -0.000 0.449) 1.136 2.369 ( 4.853 -0.000 -4.634) 6.710 2.516 ( -2.540 0.000 3.461) 4.293 2.938 ( -1.046 0.000 2.988) 3.166 2.997 ( -7.467 0.000 2.642) 7.920 3.030 ( 3.623 -0.000 3.794) 5.246 3.113 ( -0.188 0.000 -1.546) 1.557 3.170 ( -1.740 0.000 -0.843) 1.933 3.662 ( -3.136 0.000 4.919) 5.833 3.827 ( 1.088 -0.000 -0.637) 1.261 3.949 ( 6.660 -0.000 -14.734) 16.169 4.043 ( -0.230 0.000 -3.996) 4.002 4.821 ( 2.463 -0.000 -8.921) 9.254 5.109 ( 2.316 -0.000 -2.431) 3.358 6.230 ( -3.498 0.000 25.225) 25.467 7.311 ( 0.681 -0.000 20.987) 20.998 8.063 ( -12.916 0.000 3.799) 13.463 10.396 ( -11.636 0.000 4.128) 12.347 10.639 ( 8.679 -0.000 65.778) 66.348 11.851 ( -30.206 0.000 -5.242) 30.658 11.984 ( 13.975 -0.000 -18.166) 22.919 12.537 ( -6.417 0.000 8.616) 10.743 13.297 ( -4.978 0.000 -3.209) 5.922 14.395 ( 4.903 -0.000 9.206) 10.430 15.975 ( 3.370 -0.000 -4.674) 5.762 17.090 ( 7.547 -0.000 -11.462) 13.723======================= Grid point 128 (50/125) =======================q-point: (-0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( -0.000 2.341 4.400) 4.984 1.072 ( -0.000 3.080 24.323) 24.518 1.443 ( -0.000 4.786 -4.005) 6.240 2.186 ( 0.000 -1.092 -1.473) 1.834 2.360 ( 0.000 -0.103 -0.445) 0.457 2.401 ( -0.000 2.741 -4.347) 5.139 2.508 ( 0.000 -3.608 3.641) 5.126 2.911 ( -0.000 0.426 3.894) 3.918 2.917 ( -0.000 2.383 2.755) 3.642 3.094 ( 0.000 -5.015 5.026) 7.100 3.110 ( 0.000 -0.189 -2.103) 2.112 3.147 ( -0.000 1.285 -1.072) 1.674 3.624 ( -0.000 1.744 3.144) 3.595 3.839 ( 0.000 -0.556 -0.877) 1.039 4.024 ( -0.000 0.039 -3.495) 3.495 4.037 ( 0.000 -1.774 -15.022) 15.126 4.847 ( -0.000 0.601 -11.117) 11.133 5.132 ( 0.000 -0.044 -2.679) 2.679 6.195 ( 0.000 -0.069 25.143) 25.143 7.319 ( 0.000 -0.143 21.542) 21.542 7.938 ( 0.000 -0.109 4.110) 4.111 10.283 ( -0.000 0.034 4.178) 4.178 10.766 ( 0.000 -1.665 75.979) 75.998 11.500 ( -0.000 0.015 -8.016) 8.016 12.133 ( 0.000 -3.106 -17.989) 18.255 12.486 ( 0.000 -0.039 5.304) 5.304 13.247 ( -0.000 0.018 -2.878) 2.878 14.442 ( -0.000 0.143 9.497) 9.498 16.003 ( -0.000 1.198 -4.585) 4.739 17.168 ( 0.000 -0.384 -12.362) 12.368======================= Grid point 170 (51/125) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.626 ( 0.000 0.000 16.122) 16.122 0.666 ( 0.000 0.000 16.938) 16.938 1.562 ( 0.000 0.000 31.260) 31.260 2.098 ( 0.000 0.000 -9.694) 9.694 2.144 ( 0.000 0.000 -5.050) 5.050 2.519 ( 0.000 0.000 3.513) 3.513 2.820 ( 0.000 0.000 2.613) 2.613 2.859 ( 0.000 0.000 2.690) 2.690 2.955 ( 0.000 0.000 7.060) 7.060 3.071 ( 0.000 0.000 -3.095) 3.095 3.089 ( 0.000 0.000 3.556) 3.556 3.177 ( 0.000 0.000 -4.353) 4.353 3.238 ( 0.000 0.000 -5.789) 5.789 3.875 ( 0.000 0.000 -1.790) 1.790 3.921 ( 0.000 0.000 -6.502) 6.502 4.062 ( 0.000 0.000 0.936) 0.936 4.744 ( 0.000 0.000 -2.391) 2.391 5.092 ( 0.000 0.000 -3.305) 3.305 6.823 ( 0.000 0.000 35.540) 35.540 7.914 ( 0.000 0.000 31.758) 31.758 8.056 ( 0.000 0.000 6.108) 6.108 10.386 ( 0.000 0.000 6.577) 6.577 11.036 ( 0.000 0.000 -20.464) 20.464 11.300 ( 0.000 0.000 -11.710) 11.710 12.611 ( 0.000 0.000 6.680) 6.680 13.168 ( 0.000 0.000 -4.780) 4.780 14.602 ( 0.000 0.000 11.748) 11.748 15.105 ( 0.000 0.000 13.373) 13.373 15.755 ( 0.000 0.000 -5.266) 5.266 16.622 ( 0.000 0.000 -9.324) 9.324======================= Grid point 171 (52/125) =======================q-point: ( 0.11 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( 5.745 -4.086 14.289) 15.934 0.859 ( 16.201 -1.469 12.955) 20.795 1.629 ( 6.472 -0.366 27.847) 28.592 2.061 ( -3.628 0.135 -7.956) 8.745 2.125 ( -2.261 -1.059 -3.130) 4.004 2.562 ( 4.537 2.019 0.436) 4.985 2.792 ( -2.916 -0.415 2.461) 3.838 2.838 ( -2.668 -1.156 2.830) 4.058 2.985 ( 1.368 -0.943 1.680) 2.363 3.063 ( 0.024 0.115 -0.707) 0.716 3.095 ( 0.605 4.542 -1.082) 4.708 3.179 ( 1.267 -1.618 -0.068) 2.057 3.203 ( -3.965 -4.814 -4.669) 7.791 3.869 ( -0.395 0.467 -1.657) 1.766 3.896 ( -1.941 -0.245 -0.147) 1.962 4.122 ( 4.416 1.417 -7.352) 8.693 4.737 ( -0.284 0.455 -1.914) 1.988 5.081 ( -1.051 0.282 -2.745) 2.953 6.870 ( 4.657 0.135 35.680) 35.983 7.884 ( -2.784 0.326 31.967) 32.090 8.167 ( 11.635 0.020 5.682) 12.948 10.497 ( 11.245 -0.064 6.253) 12.867 10.981 ( -6.714 -2.491 -19.006) 20.310 11.419 ( 11.252 -0.137 -4.156) 11.996 12.540 ( -6.548 0.231 12.886) 14.456 13.213 ( 4.557 -0.024 -4.899) 6.691 14.550 ( -5.267 0.942 11.814) 12.969 14.771 ( -16.383 23.738 19.813) 34.992 15.728 ( -3.051 -0.591 -5.243) 6.094 16.621 ( -3.769 -5.654 -11.303) 13.189======================= Grid point 172 (53/125) =======================q-point: ( 0.22 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( 8.713 -6.126 11.251) 15.493 1.190 ( 15.567 -2.786 10.297) 18.871 1.779 ( 8.899 1.876 17.422) 19.653 1.968 ( -5.682 0.843 -4.415) 7.245 2.083 ( -3.141 -1.420 1.664) 3.828 2.603 ( 1.563 5.216 -0.378) 5.458 2.725 ( -3.995 0.509 -1.281) 4.226 2.806 ( -1.013 -3.336 1.231) 3.697 2.962 ( -3.371 -0.333 -2.956) 4.496 3.049 ( -0.647 1.718 -3.378) 3.845 3.106 ( 1.641 -3.070 -3.229) 4.748 3.183 ( -2.189 -3.144 -7.420) 8.351 3.278 ( 7.051 -0.602 8.428) 11.005 3.851 ( -1.018 1.014 -0.207) 1.452 3.870 ( -0.865 -0.706 1.674) 2.013 4.144 ( -0.611 2.367 -10.337) 10.622 4.736 ( 0.596 0.498 -1.134) 1.375 5.048 ( -1.888 0.681 -1.307) 2.395 6.977 ( 6.558 0.463 36.644) 37.229 7.818 ( -3.704 0.168 31.348) 31.567 8.475 ( 20.255 -0.016 4.274) 20.701 10.728 ( 2.106 -2.425 -7.102) 7.794 10.888 ( 3.796 -2.171 -3.357) 5.513 11.645 ( 9.952 -0.596 22.432) 24.548 12.422 ( -3.484 0.919 14.570) 15.009 13.328 ( 7.258 -0.034 -4.980) 8.802 14.299 ( -6.688 22.779 12.093) 26.643 14.425 ( -10.155 0.144 10.652) 14.717 15.653 ( -5.524 -0.945 -5.358) 7.754 16.564 ( -6.277 -3.774 -12.782) 14.732======================= Grid point 173 (54/125) =======================q-point: ( 0.33 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 9.671 -6.520 9.195) 14.852 1.474 ( 11.978 -2.396 9.965) 15.765 1.826 ( -6.780 2.932 -0.113) 7.388 1.895 ( 3.183 1.079 4.406) 5.541 2.039 ( -1.991 0.071 7.244) 7.513 2.530 ( -3.894 3.075 -2.782) 5.688 2.654 ( -2.533 0.824 -1.035) 2.858 2.829 ( -1.656 1.338 -1.666) 2.703 2.935 ( 2.240 -2.535 -3.948) 5.200 3.051 ( 1.135 -0.790 -4.775) 4.971 3.147 ( -0.206 -3.432 -5.616) 6.584 3.173 ( -0.845 -1.154 -9.017) 9.130 3.416 ( 6.589 0.376 9.699) 11.731 3.811 ( -1.860 1.836 0.825) 2.741 3.882 ( 1.260 -1.195 1.194) 2.108 4.079 ( -3.842 1.305 -6.947) 8.045 4.747 ( 0.816 0.391 -0.278) 0.946 5.003 ( -2.030 0.907 0.376) 2.255 7.093 ( 5.876 0.655 38.630) 39.080 7.749 ( -3.414 -0.155 29.206) 29.405 8.895 ( 23.197 0.241 2.078) 23.292 10.546 ( -16.475 -4.811 -16.715) 23.958 11.192 ( 17.980 -0.051 8.480) 19.879 11.751 ( 1.255 -0.377 58.945) 58.959 12.426 ( 3.632 0.709 1.301) 3.923 13.472 ( 7.565 0.004 -4.425) 8.764 14.098 ( 2.067 14.989 -2.480) 15.333 14.218 ( -11.627 -0.500 8.692) 14.525 15.546 ( -6.246 -1.071 -5.643) 8.486 16.470 ( -5.607 -1.638 -13.463) 14.676======================= Grid point 174 (55/125) =======================q-point: ( 0.44 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( 8.172 -5.048 8.393) 12.756 1.633 ( -3.496 3.026 3.317) 5.691 1.687 ( 2.617 0.442 9.019) 9.401 1.905 ( -1.701 -1.470 2.109) 3.083 2.013 ( -0.164 1.159 6.694) 6.796 2.452 ( -1.859 1.026 -7.130) 7.439 2.617 ( -0.791 0.407 -1.575) 1.809 2.761 ( -2.301 0.939 -2.852) 3.783 3.010 ( 1.882 -0.644 0.230) 2.002 3.103 ( 3.421 -0.350 -10.577) 11.122 3.158 ( -1.825 -1.421 -11.925) 12.147 3.167 ( -0.022 -0.872 -4.492) 4.576 3.503 ( 2.720 0.296 9.526) 9.911 3.757 ( -1.696 1.432 1.015) 2.441 3.929 ( 2.274 -0.929 0.013) 2.456 4.002 ( -3.142 0.267 -1.390) 3.446 4.756 ( 0.340 0.127 0.510) 0.626 4.966 ( -0.941 0.471 1.490) 1.824 7.172 ( 2.530 0.346 40.818) 40.897 7.700 ( -1.573 -0.157 26.731) 26.778 9.273 ( 14.012 0.497 0.459) 14.028 10.286 ( -11.543 -2.425 -15.970) 19.854 11.452 ( 7.924 0.001 9.342) 12.250 11.750 ( -0.481 -0.036 74.062) 74.064 12.485 ( 2.012 0.191 -2.213) 2.997 13.594 ( 4.508 0.043 -3.023) 5.428 14.032 ( -6.768 -0.287 6.493) 9.383 14.070 ( 2.572 5.219 -10.762) 12.234 15.459 ( -3.044 -0.544 -5.916) 6.675 16.400 ( -2.254 -0.405 -13.722) 13.912======================= Grid point 180 (56/125) =======================q-point: ( 0.11 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.833 ( 9.398 -0.000 12.763) 15.850 1.165 ( 15.728 -0.000 11.128) 19.266 1.796 ( 9.609 -0.000 17.741) 20.176 1.976 ( -5.260 0.000 -4.444) 6.886 2.071 ( -2.569 0.000 2.354) 3.484 2.683 ( 5.114 -0.000 -4.366) 6.724 2.701 ( -5.881 0.000 1.844) 6.163 2.767 ( -2.472 0.000 0.938) 2.644 2.959 ( -3.421 0.000 -2.130) 4.030 3.076 ( -3.536 0.000 -3.698) 5.117 3.077 ( 1.258 -0.000 -2.057) 2.411 3.146 ( 0.338 -0.000 -6.514) 6.523 3.273 ( 7.954 -0.000 7.682) 11.058 3.860 ( -1.564 0.000 3.100) 3.472 3.863 ( -0.259 0.000 -1.261) 1.287 4.165 ( -1.168 0.000 -11.703) 11.761 4.740 ( 0.479 -0.000 -0.960) 1.073 5.055 ( -1.831 0.000 -1.073) 2.122 6.982 ( 6.633 -0.000 36.589) 37.185 7.819 ( -3.882 0.000 31.146) 31.387 8.475 ( 20.274 -0.000 4.343) 20.734 10.704 ( -1.618 0.000 -10.144) 10.273 10.871 ( 7.842 -0.000 -0.561) 7.862 11.640 ( 9.886 -0.000 22.299) 24.392 12.430 ( -3.496 0.000 14.371) 14.790 13.328 ( 7.266 -0.000 -4.938) 8.785 14.410 ( -9.569 0.000 10.517) 14.219 14.531 ( -15.101 0.000 7.281) 16.764 15.647 ( -5.243 0.000 -5.290) 7.448 16.522 ( -4.483 0.000 -10.961) 11.842======================= Grid point 181 (57/125) =======================q-point: ( 0.22 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 10.759 -2.575 10.356) 15.154 1.444 ( 13.441 -0.952 10.445) 17.049 1.863 ( -6.344 1.158 -0.411) 6.462 1.899 ( 0.225 -0.138 3.110) 3.121 2.052 ( 0.684 0.804 9.568) 9.626 2.573 ( -6.070 1.616 -2.190) 6.652 2.659 ( -2.756 -0.005 1.009) 2.935 2.856 ( 1.508 1.653 -3.893) 4.490 2.891 ( 1.680 -2.411 -4.797) 5.625 3.041 ( -0.086 -0.222 -3.475) 3.484 3.102 ( 0.722 -1.440 -3.638) 3.979 3.156 ( -0.046 -0.744 -8.050) 8.084 3.421 ( 6.838 0.194 8.837) 11.175 3.836 ( -0.922 0.754 2.674) 2.927 3.869 ( 1.144 -0.241 -0.035) 1.170 4.092 ( -5.485 0.330 -10.335) 11.705 4.751 ( 0.590 0.140 -0.170) 0.630 5.014 ( -2.136 0.377 0.797) 2.311 7.102 ( 5.798 0.276 38.644) 39.078 7.747 ( -3.541 -0.043 28.991) 29.207 8.898 ( 23.432 0.072 2.227) 23.538 10.487 ( -15.172 -1.794 -16.286) 22.331 11.191 ( 18.083 -0.008 8.444) 19.957 11.744 ( 1.487 -0.268 57.496) 57.516 12.434 ( 3.159 0.259 2.178) 3.846 13.471 ( 7.585 -0.011 -4.333) 8.735 14.208 ( -11.252 -0.158 8.688) 14.217 14.295 ( -6.720 6.192 -5.033) 10.433 15.540 ( -5.591 0.077 -5.672) 7.964 16.443 ( -4.275 -1.054 -12.449) 13.205======================= Grid point 182 (58/125) =======================q-point: ( 0.33 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 10.374 -3.611 8.354) 13.800 1.666 ( 7.165 0.513 8.020) 10.766 1.717 ( -6.221 2.641 4.073) 7.891 1.877 ( -0.849 -1.426 4.739) 5.021 2.029 ( -2.627 0.566 4.258) 5.035 2.467 ( -3.636 0.707 -6.888) 7.821 2.634 ( 0.319 1.330 -0.288) 1.398 2.769 ( -4.547 -0.061 -2.646) 5.261 3.008 ( 3.421 0.302 0.478) 3.468 3.093 ( 5.145 -0.719 -11.538) 12.654 3.125 ( -0.142 -1.822 -7.866) 8.076 3.153 ( -0.657 -0.917 -5.394) 5.510 3.505 ( 1.991 0.004 8.934) 9.153 3.797 ( -1.817 2.650 0.775) 3.306 3.915 ( 2.894 -0.577 0.567) 3.005 3.996 ( -3.990 -0.926 -4.236) 5.893 4.757 ( 0.021 -0.011 0.472) 0.472 4.974 ( -1.501 0.418 1.821) 2.397 7.178 ( 2.050 0.256 40.893) 40.946 7.698 ( -1.365 -0.081 26.583) 26.618 9.279 ( 13.449 0.175 0.634) 13.465 10.253 ( -7.957 -1.305 -15.689) 17.639 11.452 ( 7.941 0.016 9.280) 12.214 11.746 ( -0.595 -0.339 73.274) 73.277 12.488 ( 1.698 0.134 -1.791) 2.472 13.594 ( 4.436 -0.022 -2.961) 5.333 14.028 ( -6.365 -0.188 6.461) 9.071 14.145 ( -6.198 3.122 -11.222) 13.194 15.462 ( -1.657 0.633 -6.199) 6.448 16.392 ( -1.566 -0.538 -13.413) 13.514======================= Grid point 183 (59/125) =======================q-point: (-0.56 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( -1.469 1.755 8.580) 8.880 1.605 ( 2.624 0.660 1.876) 3.293 1.686 ( -4.143 0.052 10.245) 11.051 1.913 ( -1.247 -0.769 -2.809) 3.168 2.001 ( 2.654 0.027 10.858) 11.178 2.432 ( -0.315 -1.281 -7.696) 7.808 2.625 ( -0.161 1.278 -2.074) 2.442 2.739 ( 1.304 -1.480 -2.668) 3.318 3.029 ( -0.214 1.458 -0.438) 1.538 3.102 ( -2.550 -0.514 -9.691) 10.034 3.156 ( 0.809 -1.046 -4.255) 4.455 3.190 ( 3.142 1.111 -13.266) 13.678 3.496 ( -2.968 -0.345 9.085) 9.563 3.755 ( 0.204 1.057 0.902) 1.404 3.941 ( -1.079 0.431 -0.606) 1.311 3.989 ( 2.340 -1.145 1.140) 2.843 4.752 ( -0.639 -0.281 0.487) 0.851 4.960 ( 0.229 -0.225 1.329) 1.368 7.167 ( -3.058 -0.260 40.684) 40.799 7.703 ( 1.816 0.171 26.914) 26.976 9.263 ( -14.407 -0.637 0.428) 14.427 10.331 ( 15.494 2.564 -16.487) 22.770 11.452 ( -7.903 0.028 9.353) 12.245 11.745 ( 0.258 -0.512 74.848) 74.850 12.482 ( -2.376 -0.151 -2.570) 3.503 13.592 ( -4.553 -0.108 -3.075) 5.495 13.980 ( -11.865 -4.798 -9.585) 15.990 14.037 ( 7.249 0.254 6.523) 9.755 15.480 ( 4.404 1.638 -6.506) 8.026 16.404 ( 2.792 0.044 -13.858) 14.137======================= Grid point 184 (60/125) =======================q-point: (-0.44 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -7.827 7.764 7.627) 13.406 1.521 ( -9.603 2.854 9.574) 13.857 1.769 ( 5.690 -3.363 0.236) 6.614 1.855 ( -3.941 -3.249 4.791) 7.002 2.064 ( 4.185 2.788 4.755) 6.920 2.471 ( 1.633 -3.678 -3.320) 5.217 2.629 ( 0.444 -1.951 -2.405) 3.129 2.816 ( 4.858 -0.154 -1.124) 4.988 2.979 ( -1.977 2.642 -3.582) 4.870 3.060 ( -2.057 0.082 -4.768) 5.194 3.171 ( -0.023 -0.522 -4.932) 4.959 3.224 ( 3.336 3.999 -13.115) 14.111 3.411 ( -5.867 -0.010 9.858) 11.472 3.783 ( 1.968 -1.200 0.613) 2.385 3.907 ( -1.220 1.604 1.614) 2.582 4.047 ( 1.911 -2.314 -2.753) 4.073 4.738 ( -1.099 -0.528 -0.402) 1.284 4.986 ( 1.799 -0.936 -0.211) 2.039 7.081 ( -5.988 -0.676 38.553) 39.022 7.752 ( 3.273 0.245 29.511) 29.693 8.890 ( -22.799 -0.363 1.977) 22.888 10.643 ( 18.628 6.082 -17.777) 26.458 11.193 ( -17.704 0.142 8.481) 19.631 11.752 ( -0.886 -0.313 61.851) 61.858 12.411 ( -4.632 -0.922 -0.260) 4.730 13.471 ( -7.520 -0.058 -4.543) 8.786 13.822 ( -12.605 -15.603 0.236) 20.060 14.229 ( 11.935 0.647 8.966) 14.942 15.577 ( 6.993 2.276 -6.296) 9.681 16.492 ( 6.591 0.854 -14.257) 15.730======================= Grid point 185 (61/125) =======================q-point: (-0.33 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( -7.318 9.362 8.177) 14.425 1.255 ( -15.063 4.395 8.178) 17.695 1.736 ( -6.622 -3.016 16.442) 17.980 1.950 ( 6.498 -1.101 -4.241) 7.837 2.118 ( 3.915 2.467 0.214) 4.632 2.518 ( -1.348 -4.750 0.741) 4.993 2.683 ( 2.680 -3.970 -2.165) 5.256 2.868 ( 2.258 3.947 2.826) 5.354 2.970 ( 2.435 0.609 -3.980) 4.705 3.030 ( -0.973 -0.726 -3.194) 3.417 3.153 ( -2.008 1.627 -3.446) 4.307 3.254 ( 4.047 5.292 -9.382) 11.507 3.293 ( -5.230 1.015 8.000) 9.612 3.828 ( 1.259 -1.493 -0.617) 2.048 3.886 ( 0.500 1.034 1.393) 1.805 4.088 ( -0.789 -3.931 -6.876) 7.960 4.724 ( -0.835 -0.757 -1.565) 1.929 5.033 ( 2.009 -1.024 -1.906) 2.952 6.967 ( -6.379 -0.647 36.734) 37.289 7.815 ( 3.324 -0.099 31.773) 31.946 8.475 ( -20.205 -0.045 4.176) 20.632 10.768 ( -11.506 1.779 0.406) 11.650 10.958 ( 6.629 6.205 -10.698) 14.032 11.657 ( -9.932 0.657 23.342) 25.376 12.396 ( 3.157 -2.146 15.291) 15.760 13.329 ( -7.227 0.023 -5.076) 8.831 13.824 ( -6.637 -28.902 18.816) 35.120 14.436 ( 10.103 0.902 10.901) 14.890 15.683 ( 6.031 2.422 -5.952) 8.813 16.621 ( 8.030 2.422 -14.947) 17.139======================= Grid point 186 (62/125) =======================q-point: (-0.22 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.823 ( -5.709 8.611 10.789) 14.938 0.911 ( -15.153 5.045 10.361) 19.037 1.639 ( -4.317 0.689 25.266) 25.641 2.057 ( 3.898 -0.387 -8.217) 9.103 2.159 ( 2.530 2.664 -2.843) 4.645 2.511 ( -2.440 -3.402 2.515) 4.884 2.769 ( 2.038 -3.596 1.653) 4.452 2.877 ( 2.107 3.059 3.648) 5.206 3.007 ( 1.201 0.345 -2.742) 3.013 3.023 ( -2.298 -1.293 1.641) 3.106 3.077 ( -1.948 0.879 -1.894) 2.855 3.227 ( -0.205 3.320 0.020) 3.326 3.287 ( 3.948 4.942 -4.667) 7.860 3.854 ( 0.423 -1.153 -1.619) 2.032 3.904 ( 1.629 0.551 -0.873) 1.929 4.075 ( -4.057 -3.984 -7.062) 9.067 4.724 ( -0.027 -1.003 -2.252) 2.465 5.072 ( 1.176 -0.732 -3.138) 3.430 6.866 ( -4.447 -0.320 35.761) 36.038 7.875 ( 2.478 -0.616 32.634) 32.733 8.167 ( -11.754 -0.090 5.683) 13.056 10.499 ( -11.379 0.135 6.373) 13.043 11.064 ( 6.987 7.031 -17.387) 20.014 11.423 ( -11.622 0.335 -4.561) 12.489 12.530 ( 7.230 -0.926 14.043) 15.822 13.213 ( -4.553 0.057 -4.919) 6.703 14.092 ( 1.571 -44.200 38.924) 58.916 14.580 ( 5.697 0.549 12.148) 13.429 15.753 ( 3.401 2.241 -5.757) 7.052 16.729 ( 6.098 5.026 -16.026) 17.868======================= Grid point 187 (63/125) =======================q-point: (-0.11 0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.688 ( -0.000 2.401 15.835) 16.016 0.705 ( -0.000 8.694 12.789) 15.465 1.581 ( -0.000 1.950 29.460) 29.525 2.097 ( 0.000 -0.139 -9.800) 9.801 2.162 ( -0.000 2.120 -4.563) 5.032 2.504 ( 0.000 -1.626 3.933) 4.256 2.809 ( 0.000 -1.882 3.540) 4.010 2.883 ( -0.000 2.518 2.190) 3.337 2.964 ( -0.000 1.008 6.893) 6.967 3.046 ( 0.000 -3.449 -1.162) 3.639 3.069 ( 0.000 -0.220 -3.073) 3.081 3.199 ( -0.000 3.477 -3.989) 5.291 3.295 ( -0.000 4.417 -3.230) 5.472 3.867 ( 0.000 -0.870 -1.823) 2.021 3.922 ( -0.000 0.040 -6.507) 6.507 4.044 ( 0.000 -2.129 -0.365) 2.160 4.735 ( 0.000 -1.032 -2.455) 2.663 5.088 ( 0.000 -0.456 -3.491) 3.521 6.822 ( 0.000 -0.103 35.552) 35.552 7.907 ( 0.000 -0.735 32.304) 32.313 8.054 ( 0.000 -0.151 6.136) 6.138 10.387 ( -0.000 0.062 6.575) 6.575 11.079 ( -0.000 4.971 -19.167) 19.802 11.300 ( -0.000 0.013 -11.713) 11.713 12.611 ( 0.000 -0.018 6.705) 6.705 13.168 ( -0.000 0.046 -4.774) 4.774 14.527 ( 0.000 -32.811 28.400) 43.396 14.666 ( 0.000 -16.570 20.626) 26.458 15.769 ( -0.000 1.682 -5.601) 5.848 16.734 ( -0.000 8.169 -15.513) 17.533======================= Grid point 190 (64/125) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 11.006 -0.000 8.398) 13.844 1.669 ( 8.772 -0.000 8.808) 12.431 1.744 ( -6.649 0.000 3.022) 7.304 1.863 ( -0.431 0.000 5.357) 5.374 2.033 ( -4.058 0.000 3.595) 5.421 2.474 ( -4.527 0.000 -6.865) 8.223 2.649 ( 1.609 -0.000 0.555) 1.702 2.766 ( -5.937 0.000 -2.431) 6.415 3.013 ( 4.170 -0.000 0.271) 4.179 3.086 ( 6.157 -0.000 -11.203) 12.784 3.107 ( 0.050 -0.000 -6.130) 6.130 3.143 ( -0.935 0.000 -6.125) 6.196 3.505 ( 1.651 -0.000 8.444) 8.604 3.824 ( -1.377 0.000 1.116) 1.773 3.911 ( 3.205 -0.000 1.334) 3.472 3.983 ( -4.772 0.000 -6.441) 8.016 4.756 ( -0.121 0.000 0.452) 0.468 4.978 ( -1.703 0.000 1.992) 2.621 7.180 ( 1.856 -0.000 40.912) 40.954 7.698 ( -1.283 0.000 26.527) 26.558 9.280 ( 13.174 -0.000 0.742) 13.194 10.242 ( -6.499 0.000 -15.614) 16.912 11.453 ( 7.949 -0.000 9.242) 12.190 11.742 ( -0.641 0.000 72.940) 72.943 12.489 ( 1.576 -0.000 -1.602) 2.247 13.594 ( 4.400 -0.000 -2.933) 5.288 14.026 ( -6.189 0.000 6.441) 8.932 14.172 ( -9.753 0.000 -11.214) 14.862 15.469 ( -1.200 0.000 -6.586) 6.695 16.386 ( -1.191 0.000 -13.221) 13.275======================= Grid point 191 (65/125) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 5.306 -0.472 7.823) 9.464 1.641 ( -1.007 2.087 2.041) 3.088 1.686 ( -3.966 -0.061 10.647) 11.361 1.890 ( -5.875 -1.184 -3.976) 7.192 2.007 ( 7.264 0.366 11.343) 13.474 2.413 ( -2.113 -0.654 -8.417) 8.703 2.652 ( -3.654 1.381 -1.904) 4.345 2.714 ( 3.307 -1.165 -2.276) 4.180 3.056 ( 1.157 1.475 -1.121) 2.184 3.088 ( -2.112 -1.005 -9.112) 9.407 3.136 ( -0.012 -0.864 -2.123) 2.292 3.201 ( 4.886 0.283 -14.544) 15.345 3.492 ( -2.690 -0.132 8.363) 8.786 3.779 ( -1.619 1.141 -0.446) 2.031 3.944 ( 0.112 0.014 -1.201) 1.206 3.970 ( 1.898 -0.787 3.250) 3.845 4.748 ( -0.812 -0.154 0.419) 0.926 4.958 ( -0.268 -0.040 1.362) 1.389 7.164 ( -3.396 -0.092 40.571) 40.713 7.706 ( 1.976 0.076 27.041) 27.114 9.254 ( -14.528 -0.297 0.495) 14.540 10.365 ( 18.055 1.128 -16.973) 24.806 11.453 ( -7.883 0.020 9.310) 12.199 11.736 ( -0.021 -0.361 75.319) 75.320 12.480 ( -2.614 -0.054 -2.720) 3.773 13.591 ( -4.550 -0.057 -3.102) 5.507 13.919 ( -17.368 -1.908 -8.530) 19.444 14.040 ( 7.509 0.100 6.541) 9.959 15.504 ( 4.940 0.890 -7.264) 8.829 16.404 ( 3.098 -0.051 -13.853) 14.195======================= Grid point 192 (66/125) =======================q-point: (-0.56 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( -4.995 5.779 6.486) 10.021 1.565 ( -7.882 1.967 9.507) 12.505 1.723 ( 1.359 -1.572 1.068) 2.336 1.794 ( -0.094 -3.560 2.765) 4.509 2.119 ( 4.804 3.119 4.006) 6.989 2.408 ( -0.288 -3.301 -4.251) 5.390 2.596 ( -1.892 -1.555 -1.993) 3.157 2.819 ( 6.826 0.294 -1.750) 7.052 3.019 ( -2.106 1.487 -6.146) 6.665 3.062 ( -1.597 0.784 -2.706) 3.238 3.149 ( -0.102 -1.810 -3.502) 3.944 3.281 ( 5.320 2.308 -15.268) 16.332 3.415 ( -5.185 0.300 8.861) 10.270 3.773 ( 1.149 -0.073 0.467) 1.243 3.934 ( -1.056 1.570 2.131) 2.850 4.003 ( 0.438 -2.552 0.486) 2.634 4.730 ( -1.272 -0.401 -0.495) 1.423 4.973 ( 1.518 -0.549 -0.646) 1.738 7.072 ( -6.083 -0.406 38.443) 38.924 7.756 ( 3.189 0.195 29.765) 29.935 8.884 ( -22.416 -0.279 1.995) 22.506 10.738 ( 20.807 4.473 -19.464) 28.841 11.196 ( -17.165 0.198 8.311) 19.072 11.740 ( -0.796 -0.886 65.490) 65.501 12.396 ( -5.908 -0.683 -1.873) 6.235 13.470 ( -7.494 -0.048 -4.617) 8.802 13.601 ( -19.845 -9.331 2.077) 22.028 14.239 ( 12.135 0.392 9.038) 15.136 15.615 ( 7.276 1.794 -7.120) 10.338 16.500 ( 6.978 0.228 -14.560) 16.148======================= Grid point 193 (67/125) =======================q-point: (-0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( -6.929 9.070 5.329) 12.597 1.331 ( -13.392 4.131 5.535) 15.068 1.680 ( -3.711 -3.299 16.233) 16.976 1.933 ( 7.304 -0.887 -4.477) 8.612 2.164 ( 3.525 2.726 -1.442) 4.684 2.437 ( -0.859 -4.524 0.764) 4.668 2.610 ( 0.970 -3.877 -1.530) 4.279 2.932 ( 5.008 2.835 2.135) 6.138 2.985 ( 0.064 0.978 -4.529) 4.634 3.022 ( -1.252 0.367 -1.831) 2.248 3.160 ( -0.323 -0.770 -2.576) 2.708 3.302 ( -5.377 0.624 9.382) 10.832 3.357 ( 5.649 5.585 -14.484) 16.519 3.804 ( 1.287 -1.135 -0.408) 1.763 3.898 ( -1.151 0.004 1.671) 2.029 4.020 ( -1.748 -3.405 -3.324) 5.069 4.712 ( -1.028 -0.677 -2.007) 2.354 5.016 ( 2.104 -0.876 -2.593) 3.452 6.957 ( -6.190 -0.517 36.767) 37.288 7.815 ( 2.988 0.037 32.153) 32.292 8.474 ( -20.142 -0.094 4.163) 20.567 10.788 ( -16.318 0.620 4.359) 16.902 11.089 ( 13.414 8.223 -16.333) 22.679 11.663 ( -9.382 -0.018 26.534) 28.144 12.346 ( 1.351 -3.556 16.732) 17.159 13.328 ( -7.228 -0.239 -4.876) 8.722 13.385 ( -15.814 -20.309 20.401) 32.845 14.451 ( 10.241 0.719 11.055) 15.086 15.727 ( 6.213 2.407 -6.721) 9.465 16.647 ( 8.468 0.778 -15.819) 17.960======================= Grid point 194 (68/125) =======================q-point: (-0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( -13.257 4.461 9.091) 16.682 1.064 ( -5.972 11.775 5.046) 14.134 1.646 ( -1.706 -0.078 22.294) 22.359 2.048 ( 4.130 -0.538 -8.441) 9.413 2.206 ( 2.700 2.374 -4.080) 5.438 2.453 ( -0.734 -3.257 3.729) 5.005 2.683 ( 1.633 -5.506 1.462) 5.926 2.936 ( 0.292 3.657 5.146) 6.320 2.992 ( 0.595 -0.339 -0.771) 1.031 3.033 ( 1.115 0.474 -3.278) 3.495 3.104 ( -4.052 2.198 0.955) 4.707 3.258 ( 0.658 -0.146 3.478) 3.543 3.390 ( 3.674 7.029 -9.115) 12.083 3.832 ( 0.481 -1.290 -1.577) 2.094 3.907 ( 1.238 -0.787 -1.665) 2.219 3.995 ( -4.048 -4.562 -6.213) 8.706 4.706 ( -0.290 -0.964 -3.053) 3.215 5.058 ( 1.334 -0.851 -3.771) 4.089 6.860 ( -4.161 -0.333 35.844) 36.087 7.865 ( 2.099 -0.423 33.368) 33.437 8.164 ( -11.899 -0.148 5.717) 13.202 10.501 ( -11.497 0.123 6.479) 13.197 11.216 ( 7.619 10.248 -15.960) 20.440 11.430 ( -12.078 0.391 -5.389) 13.232 12.501 ( 8.924 -2.922 18.641) 20.872 13.214 ( -4.535 0.056 -4.948) 6.712 13.378 ( -9.659 -35.901 46.776) 59.751 14.596 ( 5.624 0.957 12.154) 13.427 15.798 ( 3.500 2.712 -6.433) 7.810 16.783 ( 6.294 1.549 -17.622) 18.776======================= Grid point 195 (69/125) =======================q-point: (-0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( -0.000 3.650 13.242) 13.736 0.900 ( -0.000 13.182 7.078) 14.962 1.618 ( -0.000 2.004 25.541) 25.619 2.093 ( 0.000 -0.410 -9.961) 9.969 2.209 ( -0.000 2.906 -4.812) 5.621 2.469 ( 0.000 -2.204 4.812) 5.293 2.745 ( 0.000 -5.218 4.107) 6.640 2.922 ( -0.000 1.623 2.892) 3.316 2.986 ( -0.000 1.354 6.620) 6.757 3.025 ( -0.000 1.431 -2.956) 3.284 3.064 ( 0.000 -0.360 -3.043) 3.065 3.262 ( -0.000 2.431 -2.172) 3.261 3.376 ( -0.000 5.491 -4.089) 6.846 3.847 ( 0.000 -1.291 -1.906) 2.302 3.923 ( -0.000 0.071 -6.521) 6.521 3.988 ( 0.000 -4.445 -2.903) 5.309 4.714 ( 0.000 -1.221 -3.020) 3.258 5.077 ( 0.000 -0.746 -3.990) 4.060 6.820 ( 0.000 -0.157 35.582) 35.583 7.893 ( 0.000 -0.798 33.343) 33.352 8.051 ( 0.000 -0.231 6.206) 6.210 10.388 ( -0.000 0.095 6.570) 6.570 11.203 ( -0.000 9.204 -16.688) 19.058 11.300 ( -0.000 0.020 -11.720) 11.720 12.610 ( 0.000 -0.027 6.771) 6.771 13.169 ( -0.000 0.069 -4.759) 4.760 13.667 ( 0.000 -49.428 60.706) 78.284 14.641 ( -0.000 0.923 12.499) 12.533 15.808 ( -0.000 2.689 -6.181) 6.741 16.829 ( -0.000 2.960 -18.586) 18.820======================= Grid point 200 (70/125) =======================q-point: (-0.67 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.423 ( -2.438 0.000 6.245) 6.704 1.581 ( -8.031 0.000 8.682) 11.827 1.720 ( -8.435 0.000 6.020) 10.363 1.750 ( 9.072 -0.000 -2.162) 9.326 2.151 ( 5.421 -0.000 4.021) 6.750 2.375 ( -1.469 0.000 -4.956) 5.169 2.582 ( -2.768 0.000 -1.599) 3.197 2.822 ( 7.253 -0.000 -2.052) 7.538 3.027 ( -2.841 0.000 -7.506) 8.026 3.083 ( 0.121 -0.000 -2.698) 2.701 3.123 ( -0.764 0.000 -1.552) 1.730 3.301 ( 6.191 -0.000 -16.047) 17.200 3.418 ( -4.953 0.000 8.375) 9.730 3.774 ( 0.652 -0.000 -0.055) 0.654 3.962 ( -2.561 0.000 5.477) 6.046 3.966 ( 1.457 -0.000 -1.143) 1.852 4.726 ( -1.319 0.000 -0.533) 1.423 4.968 ( 1.384 -0.000 -0.791) 1.594 7.068 ( -6.120 0.000 38.391) 38.876 7.758 ( 3.164 -0.000 29.862) 30.029 8.881 ( -22.257 0.000 2.026) 22.349 10.780 ( 21.769 -0.000 -20.465) 29.878 11.198 ( -16.766 0.000 8.112) 18.626 11.731 ( -0.956 0.000 67.400) 67.407 12.390 ( -6.548 0.000 -2.568) 7.033 13.470 ( -7.418 0.000 -4.681) 8.772 13.518 ( -22.358 0.000 2.749) 22.526 14.242 ( 12.202 -0.000 9.051) 15.192 15.631 ( 7.306 -0.000 -7.474) 10.452 16.502 ( 7.070 -0.000 -14.617) 16.237======================= Grid point 202 (71/125) =======================q-point: (-0.56 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( -12.357 4.764 3.161) 13.616 1.381 ( -5.969 1.269 2.737) 6.689 1.632 ( -2.427 -1.837 18.764) 19.009 1.921 ( 7.997 -0.388 -5.579) 9.758 2.204 ( 1.990 1.609 -3.398) 4.254 2.371 ( -0.058 -2.543 1.140) 2.788 2.563 ( 0.072 -1.470 -0.626) 1.599 2.957 ( 6.207 0.510 -0.761) 6.274 2.987 ( -1.221 -0.325 -3.920) 4.119 3.066 ( -0.109 3.817 0.120) 3.820 3.128 ( 0.352 -2.886 -1.053) 3.092 3.310 ( -6.202 0.242 8.372) 10.421 3.432 ( 8.086 2.523 -17.480) 19.424 3.793 ( 0.986 -0.209 -0.469) 1.111 3.882 ( -5.187 -1.252 4.915) 7.254 3.986 ( -0.347 -0.702 -2.575) 2.691 4.703 ( -1.120 -0.272 -2.254) 2.531 5.005 ( 2.142 -0.339 -3.041) 3.735 6.951 ( -6.075 -0.193 36.760) 37.259 7.816 ( 2.810 0.041 32.365) 32.487 8.472 ( -20.094 -0.048 4.195) 20.528 10.794 ( -17.487 0.149 5.386) 18.298 11.208 ( 17.245 4.403 -22.190) 28.446 11.657 ( -8.606 -0.503 32.740) 33.856 12.288 ( -2.413 -2.348 18.150) 18.460 13.145 ( -19.189 -6.919 19.553) 28.256 13.329 ( -7.162 -0.015 -5.217) 8.861 14.460 ( 10.312 0.257 11.090) 15.146 15.758 ( 6.210 0.984 -7.219) 9.573 16.653 ( 8.485 0.129 -16.015) 18.124======================= Grid point 203 (72/125) =======================q-point: (-0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( -15.140 2.500 6.948) 16.845 1.265 ( -2.121 10.476 1.562) 10.802 1.629 ( -0.324 -2.008 21.377) 21.473 2.040 ( 4.095 -0.390 -8.594) 9.528 2.230 ( 1.623 0.393 -7.253) 7.442 2.404 ( 1.113 -2.124 4.712) 5.287 2.603 ( 1.603 -3.325 2.044) 4.219 2.977 ( -0.033 0.526 2.114) 2.179 3.020 ( 0.563 3.607 3.229) 4.874 3.037 ( 1.337 0.375 -3.486) 3.752 3.141 ( -2.743 1.729 1.207) 3.459 3.227 ( -0.684 -2.972 6.192) 6.902 3.517 ( 4.521 7.273 -12.361) 15.038 3.813 ( 0.601 -0.875 -1.461) 1.806 3.841 ( -1.663 -6.110 -1.076) 6.423 3.958 ( -2.616 -0.163 -4.978) 5.626 4.693 ( -0.362 -0.568 -3.907) 3.964 5.045 ( 1.449 -0.561 -4.354) 4.623 6.855 ( -3.939 -0.204 35.890) 36.106 7.861 ( 1.825 -0.156 33.837) 33.886 8.162 ( -11.997 -0.116 5.763) 13.309 10.503 ( -11.549 0.070 6.532) 13.268 11.395 ( 5.984 8.793 -13.420) 17.123 11.440 ( -9.121 1.609 -11.768) 14.976 12.409 ( 9.549 -7.940 36.078) 38.156 12.919 ( -15.564 -16.200 36.820) 43.132 13.215 ( -4.510 0.031 -4.966) 6.708 14.609 ( 5.653 0.551 12.227) 13.482 15.839 ( 3.477 1.797 -6.976) 7.999 16.795 ( 6.036 0.218 -17.837) 18.832======================= Grid point 204 (73/125) =======================q-point: (-0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -0.000 3.226 10.533) 11.016 1.136 ( -0.000 13.512 2.775) 13.794 1.637 ( 0.000 -0.223 22.516) 22.517 2.083 ( 0.000 -0.625 -9.849) 9.869 2.244 ( -0.000 0.707 -7.692) 7.724 2.434 ( 0.000 -1.660 5.467) 5.714 2.656 ( 0.000 -4.435 4.050) 6.006 2.954 ( -0.000 2.741 5.423) 6.076 3.007 ( -0.000 1.081 6.600) 6.688 3.058 ( 0.000 -0.364 -3.156) 3.177 3.070 ( -0.000 2.971 -2.830) 4.103 3.262 ( 0.000 -2.180 2.772) 3.527 3.491 ( -0.000 7.569 -7.116) 10.389 3.826 ( 0.000 -1.105 -1.992) 2.278 3.893 ( 0.000 -6.496 -4.660) 7.994 3.924 ( -0.000 0.071 -6.542) 6.542 4.696 ( 0.000 -0.824 -4.158) 4.239 5.064 ( 0.000 -0.683 -4.602) 4.652 6.817 ( 0.000 -0.138 35.618) 35.618 7.882 ( 0.000 -0.461 34.122) 34.125 8.047 ( 0.000 -0.204 6.286) 6.289 10.390 ( -0.000 0.083 6.564) 6.564 11.301 ( -0.000 0.018 -11.729) 11.729 11.388 ( -0.000 11.869 -17.050) 20.775 12.610 ( 0.000 -0.024 6.845) 6.845 12.934 ( 0.000 -35.022 69.833) 78.123 13.170 ( -0.000 0.061 -4.743) 4.743 14.657 ( -0.000 0.806 12.573) 12.599 15.854 ( -0.000 2.385 -6.755) 7.164 16.854 ( -0.000 0.442 -18.877) 18.882======================= Grid point 211 (74/125) =======================q-point: (-0.56 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -15.466 0.000 6.062) 16.612 1.373 ( -0.279 0.000 -1.908) 1.928 1.598 ( -0.592 0.000 23.604) 23.612 2.036 ( 4.010 -0.000 -8.746) 9.621 2.230 ( 0.613 -0.000 -9.059) 9.079 2.386 ( 2.172 -0.000 5.420) 5.839 2.574 ( 1.696 -0.000 2.356) 2.903 2.980 ( 0.938 -0.000 1.467) 1.742 3.034 ( 2.001 -0.000 -3.605) 4.123 3.075 ( -1.664 0.000 1.887) 2.516 3.155 ( 3.545 -0.000 5.312) 6.386 3.187 ( -6.349 0.000 5.529) 8.419 3.603 ( 7.585 -0.000 -18.099) 19.624 3.762 ( -5.124 0.000 4.532) 6.840 3.806 ( 0.506 -0.000 -1.515) 1.597 3.959 ( -2.315 0.000 -4.919) 5.436 4.688 ( -0.358 0.000 -4.261) 4.276 5.040 ( 1.489 -0.000 -4.590) 4.825 6.853 ( -3.859 0.000 35.902) 36.109 7.859 ( 1.729 -0.000 33.992) 34.036 8.161 ( -12.028 0.000 5.783) 13.346 10.504 ( -11.561 0.000 6.547) 13.286 11.432 ( -12.224 0.000 -2.693) 12.518 11.511 ( 10.880 -0.000 -29.165) 31.128 12.308 ( 5.806 -0.000 53.733) 54.046 12.795 ( -14.615 0.000 26.348) 30.130 13.215 ( -4.496 0.000 -4.974) 6.705 14.614 ( 5.662 -0.000 12.225) 13.472 15.855 ( 3.457 -0.000 -7.182) 7.970 16.796 ( 5.925 -0.000 -17.806) 18.766======================= Grid point 213 (75/125) =======================q-point: (-0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.845 ( -0.000 1.289 8.848) 8.941 1.334 ( -0.000 7.966 -1.476) 8.102 1.607 ( 0.000 -2.557 23.294) 23.434 2.074 ( 0.000 -0.333 -9.528) 9.534 2.239 ( 0.000 -0.614 -10.358) 10.376 2.415 ( 0.000 -0.580 5.658) 5.687 2.604 ( 0.000 -1.491 4.011) 4.279 3.013 ( -0.000 3.082 7.112) 7.751 3.021 ( -0.000 0.432 7.064) 7.078 3.053 ( 0.000 -0.181 -3.649) 3.654 3.110 ( -0.000 1.397 -2.692) 3.033 3.208 ( 0.000 -3.069 5.548) 6.340 3.627 ( -0.000 8.042 -8.515) 11.712 3.768 ( 0.000 -7.637 -4.634) 8.933 3.813 ( 0.000 -0.478 -2.040) 2.095 3.925 ( -0.000 0.030 -6.557) 6.558 4.686 ( 0.000 -0.281 -5.066) 5.074 5.056 ( 0.000 -0.274 -5.022) 5.030 6.815 ( 0.000 -0.054 35.641) 35.641 7.877 ( 0.000 -0.134 34.485) 34.485 8.044 ( 0.000 -0.080 6.337) 6.338 10.391 ( -0.000 0.033 6.560) 6.560 11.301 ( -0.000 0.007 -11.735) 11.735 11.578 ( -0.000 8.142 -26.679) 27.893 12.485 ( 0.000 -15.448 80.760) 82.224 12.610 ( 0.000 -0.010 6.894) 6.894 13.171 ( -0.000 0.024 -4.732) 4.732 14.667 ( -0.000 0.282 12.585) 12.588 15.884 ( -0.000 0.945 -7.112) 7.174 16.856 ( 0.000 -0.033 -18.714) 18.714======================= Grid point 255 (76/125) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 0.000 0.000 16.022) 16.022 0.992 ( 0.000 0.000 16.438) 16.438 1.787 ( 0.000 0.000 -8.189) 8.189 1.875 ( 0.000 0.000 -12.930) 12.930 2.304 ( 0.000 0.000 21.613) 21.613 2.604 ( 0.000 0.000 5.187) 5.187 2.867 ( 0.000 0.000 2.176) 2.176 2.927 ( 0.000 0.000 4.280) 4.280 2.951 ( 0.000 0.000 -5.202) 5.202 3.083 ( 0.000 0.000 -5.030) 5.030 3.135 ( 0.000 0.000 -4.746) 4.746 3.153 ( 0.000 0.000 2.018) 2.018 3.163 ( 0.000 0.000 10.042) 10.042 3.771 ( 0.000 0.000 -8.864) 8.864 3.849 ( 0.000 0.000 -0.292) 0.292 4.051 ( 0.000 0.000 -2.378) 2.378 4.726 ( 0.000 0.000 0.939) 0.939 5.008 ( 0.000 0.000 -5.255) 5.255 7.490 ( 0.000 0.000 30.851) 30.851 8.164 ( 0.000 0.000 4.157) 4.157 8.590 ( 0.000 0.000 36.571) 36.571 10.522 ( 0.000 0.000 7.196) 7.196 10.567 ( 0.000 0.000 -27.358) 27.358 11.063 ( 0.000 0.000 -12.105) 12.105 12.739 ( 0.000 0.000 6.344) 6.344 13.067 ( 0.000 0.000 -5.369) 5.369 14.852 ( 0.000 0.000 13.520) 13.520 15.367 ( 0.000 0.000 10.416) 10.416 15.656 ( 0.000 0.000 -2.338) 2.338 16.404 ( 0.000 0.000 -12.923) 12.923======================= Grid point 256 (77/125) =======================q-point: ( 0.11 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( 4.346 -1.925 15.061) 15.793 1.124 ( 12.078 -0.446 13.996) 18.492 1.805 ( 1.587 -0.360 -8.260) 8.419 1.880 ( 0.333 0.305 -10.514) 10.524 2.309 ( 0.367 0.219 20.258) 20.263 2.612 ( 0.991 0.773 4.211) 4.394 2.841 ( -2.820 0.193 2.136) 3.543 2.907 ( -2.949 -0.429 4.102) 5.070 2.940 ( -1.430 -0.133 -5.110) 5.308 3.028 ( -2.604 4.288 -3.300) 6.005 3.059 ( -2.769 -0.410 -2.911) 4.038 3.116 ( -4.332 -4.093 -0.405) 5.973 3.295 ( 7.278 -1.750 7.651) 10.704 3.809 ( 3.047 -0.313 -7.774) 8.356 3.842 ( -0.410 0.450 -0.681) 0.913 4.024 ( -1.972 1.380 -3.874) 4.561 4.730 ( 0.766 0.562 1.478) 1.757 5.007 ( 0.135 0.481 -4.753) 4.779 7.541 ( 5.212 0.088 31.248) 31.680 8.265 ( 10.452 0.040 3.462) 11.010 8.560 ( -3.106 -0.194 36.475) 36.607 10.490 ( -5.350 -1.995 -21.809) 22.544 10.676 ( 12.026 -0.397 2.823) 12.360 11.237 ( 17.427 -0.058 -11.751) 21.019 12.758 ( 1.927 0.012 8.900) 9.106 13.110 ( 4.415 -0.015 -5.427) 6.997 14.798 ( -5.893 -0.240 13.242) 14.496 15.144 ( -16.599 10.868 16.579) 25.855 15.626 ( -2.783 0.162 -3.535) 4.502 16.374 ( -4.015 -1.571 -14.143) 14.786======================= Grid point 257 (78/125) =======================q-point: ( 0.22 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 7.348 -3.483 12.899) 15.249 1.380 ( 12.981 -0.946 9.489) 16.108 1.848 ( 2.228 0.021 -6.583) 6.950 1.870 ( -0.679 0.555 -6.076) 6.139 2.294 ( -1.609 2.153 15.790) 16.017 2.621 ( 1.132 2.537 2.307) 3.611 2.733 ( -6.912 3.136 1.700) 7.778 2.843 ( -3.147 -1.725 1.075) 3.746 2.894 ( -3.542 -0.068 -4.831) 5.991 2.974 ( -2.598 0.065 -5.002) 5.637 3.024 ( -1.363 -0.892 -3.688) 4.031 3.085 ( -1.151 -2.385 -0.536) 2.702 3.453 ( 7.802 -1.049 8.323) 11.456 3.828 ( -0.195 0.883 -1.290) 1.576 3.864 ( 1.405 -1.163 -3.394) 3.853 3.970 ( -2.256 0.167 -6.719) 7.090 4.748 ( 1.664 0.808 2.379) 3.013 5.003 ( 0.076 1.060 -3.388) 3.551 7.669 ( 8.127 0.330 32.522) 33.523 8.483 ( -5.088 -0.381 35.795) 36.157 8.538 ( 17.623 0.061 1.276) 17.669 10.361 ( -10.770 -3.600 -24.740) 27.222 10.994 ( 20.313 -0.146 8.967) 22.204 11.661 ( 25.429 -0.357 -9.856) 27.275 12.811 ( 3.832 0.088 16.140) 16.588 13.225 ( 7.461 0.039 -5.419) 9.222 14.626 ( -13.426 4.744 15.396) 20.972 14.674 ( -18.515 8.548 17.967) 27.178 15.553 ( -5.022 -0.389 -3.690) 6.244 16.285 ( -6.273 -1.138 -15.831) 17.066======================= Grid point 258 (79/125) =======================q-point: ( 0.33 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 8.718 -4.760 10.677) 14.583 1.602 ( 9.391 -0.970 4.175) 10.323 1.813 ( -2.343 2.630 -1.034) 3.671 1.912 ( 2.110 -1.103 -2.892) 3.747 2.212 ( -3.905 2.413 9.705) 10.736 2.524 ( -7.788 4.168 1.731) 9.001 2.641 ( -0.736 2.076 -0.055) 2.204 2.790 ( -5.198 0.767 -2.680) 5.898 2.840 ( -0.279 -1.210 -5.075) 5.224 2.934 ( -0.827 0.082 -11.118) 11.149 3.025 ( 0.248 -0.632 0.318) 0.750 3.098 ( 0.202 -1.585 -2.040) 2.592 3.589 ( 5.683 0.064 7.601) 9.491 3.807 ( -1.229 1.446 -0.647) 2.005 3.890 ( 0.787 -1.684 -0.597) 1.952 3.958 ( -0.537 -2.682 -5.336) 5.996 4.775 ( 1.755 0.577 3.078) 3.590 4.992 ( -0.132 1.328 -1.634) 2.110 7.827 ( 8.679 0.591 34.775) 35.847 8.377 ( -6.339 -0.593 34.296) 34.882 8.901 ( 20.131 0.365 -2.424) 20.280 10.152 ( -14.406 -3.586 -23.355) 27.674 11.390 ( 19.903 -0.076 11.852) 23.165 12.121 ( 20.670 -0.753 -6.990) 21.833 12.908 ( 6.744 -0.194 29.418) 30.181 13.380 ( 8.801 0.112 -4.753) 10.003 14.191 ( -16.468 10.881 14.272) 24.357 14.398 ( -14.405 -0.432 9.139) 17.065 15.453 ( -5.545 -0.604 -2.690) 6.193 16.176 ( -5.456 -0.535 -16.498) 17.385======================= Grid point 259 (80/125) =======================q-point: ( 0.44 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( 7.737 -5.257 8.693) 12.770 1.685 ( -3.023 3.704 2.405) 5.351 1.797 ( 5.243 -0.555 1.241) 5.417 1.906 ( -3.532 1.099 1.104) 3.860 2.164 ( 0.076 -0.623 6.508) 6.538 2.368 ( -4.595 1.683 -1.775) 5.206 2.590 ( -2.186 1.477 -0.980) 2.815 2.709 ( -1.630 0.871 -2.305) 2.954 2.857 ( 0.691 -0.155 -10.719) 10.742 2.932 ( 0.190 0.021 -11.215) 11.216 3.034 ( 0.199 -0.266 0.654) 0.733 3.111 ( 0.108 -0.578 -2.522) 2.590 3.661 ( 2.222 0.356 6.389) 6.773 3.769 ( -1.286 0.507 0.741) 1.568 3.921 ( 0.698 -0.960 -0.603) 1.331 3.975 ( 0.087 -1.511 -1.616) 2.214 4.798 ( 0.773 0.143 3.537) 3.624 4.979 ( -0.144 0.675 -0.345) 0.772 7.965 ( 5.429 0.476 38.387) 38.772 8.270 ( -4.559 -0.462 31.014) 31.351 9.237 ( 13.273 0.605 -5.122) 14.240 9.913 ( -11.103 -1.897 -22.029) 24.742 11.676 ( 8.632 -0.034 13.488) 16.014 12.388 ( 6.639 -0.364 -5.830) 8.843 13.057 ( 6.474 -0.770 51.935) 52.343 13.533 ( 6.106 0.086 -2.896) 6.759 13.879 ( -8.062 4.702 -6.081) 11.139 14.158 ( -9.064 -0.164 5.770) 10.746 15.375 ( -2.591 -0.305 -1.448) 2.984 16.105 ( -2.141 -0.153 -16.430) 16.570======================= Grid point 265 (81/125) =======================q-point: ( 0.11 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 7.407 -0.000 13.889) 15.741 1.371 ( 12.964 -0.000 10.258) 16.531 1.845 ( 2.603 -0.000 -7.545) 7.981 1.878 ( -0.910 0.000 -5.567) 5.641 2.314 ( -0.887 0.000 16.524) 16.547 2.646 ( 2.187 -0.000 0.726) 2.304 2.759 ( -6.627 0.000 3.345) 7.423 2.824 ( -4.516 0.000 3.792) 5.897 2.893 ( -3.492 0.000 -4.825) 5.957 2.977 ( -3.505 0.000 -8.914) 9.578 3.025 ( -0.944 0.000 -1.215) 1.539 3.054 ( 0.087 -0.000 0.042) 0.097 3.443 ( 8.407 -0.000 8.182) 11.731 3.836 ( -0.159 0.000 -1.270) 1.280 3.853 ( 1.562 -0.000 -4.494) 4.758 3.972 ( -3.848 0.000 -7.124) 8.097 4.755 ( 1.517 -0.000 2.497) 2.922 5.013 ( 0.118 -0.000 -3.289) 3.291 7.672 ( 8.204 -0.000 32.454) 33.475 8.480 ( -5.215 0.000 35.580) 35.960 8.538 ( 17.774 -0.000 1.200) 17.814 10.329 ( -10.409 0.000 -24.221) 26.363 10.993 ( 20.402 -0.000 9.044) 22.317 11.658 ( 25.275 -0.000 -9.686) 27.067 12.812 ( 3.828 -0.000 16.118) 16.566 13.225 ( 7.489 -0.000 -5.387) 9.226 14.634 ( -11.151 0.000 12.039) 16.409 14.786 ( -23.822 0.000 16.555) 29.009 15.552 ( -5.023 0.000 -3.185) 5.948 16.272 ( -5.779 0.000 -14.626) 15.726======================= Grid point 266 (82/125) =======================q-point: ( 0.22 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.258 ( 8.691 -1.810 11.822) 14.784 1.590 ( 9.967 -0.352 5.230) 11.261 1.845 ( -2.040 0.982 -1.251) 2.587 1.895 ( 2.287 -0.615 -3.316) 4.075 2.245 ( -5.506 1.100 9.490) 11.026 2.582 ( -9.967 2.131 2.313) 10.452 2.669 ( -0.562 0.908 -0.278) 1.103 2.801 ( -1.134 0.621 -1.614) 2.068 2.819 ( -1.198 -1.153 -2.837) 3.288 2.933 ( -1.375 -0.128 -11.153) 11.238 3.024 ( 0.703 0.330 1.103) 1.349 3.072 ( 0.763 -1.189 -1.604) 2.137 3.588 ( 6.212 -0.065 7.599) 9.815 3.837 ( 0.014 1.853 -1.606) 2.452 3.868 ( -0.009 -0.973 -0.801) 1.260 3.912 ( -1.764 -2.094 -7.655) 8.129 4.783 ( 1.377 0.232 3.242) 3.530 5.009 ( -0.312 0.548 -1.536) 1.661 7.834 ( 8.724 0.239 34.674) 35.755 8.370 ( -6.335 -0.227 33.952) 34.539 8.906 ( 20.368 0.147 -2.371) 20.506 10.107 ( -13.355 -1.378 -22.503) 26.204 11.389 ( 19.941 -0.024 11.828) 23.185 12.111 ( 20.631 -0.332 -6.428) 21.612 12.906 ( 6.304 -0.067 28.922) 29.601 13.381 ( 8.802 0.036 -4.687) 9.972 14.328 ( -21.129 4.350 10.281) 23.897 14.392 ( -14.166 -0.249 9.530) 17.075 15.450 ( -5.272 0.039 -2.372) 5.781 16.168 ( -5.076 -0.346 -15.707) 16.511======================= Grid point 267 (83/125) =======================q-point: ( 0.33 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( 8.245 -3.374 9.101) 12.735 1.735 ( 2.913 1.764 0.710) 3.478 1.795 ( 0.111 0.482 2.436) 2.486 1.916 ( -1.954 0.159 1.284) 2.343 2.152 ( -1.874 -0.683 6.518) 6.816 2.390 ( -7.569 0.870 -1.345) 7.737 2.629 ( -1.800 2.473 -0.245) 3.068 2.718 ( -3.574 0.172 -2.317) 4.263 2.864 ( 1.733 0.974 -9.994) 10.190 2.923 ( -0.281 -1.046 -10.726) 10.780 3.038 ( 1.068 0.644 1.187) 1.722 3.095 ( 0.624 -1.125 -2.156) 2.511 3.660 ( 1.286 -0.361 6.519) 6.655 3.788 ( -1.797 1.498 -0.643) 2.427 3.904 ( 1.761 -0.696 -1.171) 2.226 3.943 ( 2.288 -2.115 -1.938) 3.669 4.799 ( 0.364 0.011 3.631) 3.649 4.992 ( -0.871 0.650 -0.286) 1.124 7.972 ( 4.905 0.314 38.488) 38.801 8.263 ( -4.030 -0.275 30.715) 30.980 9.245 ( 12.747 0.338 -5.030) 13.708 9.887 ( -8.507 -1.084 -21.674) 23.309 11.676 ( 8.684 -0.014 13.457) 16.016 12.382 ( 7.125 -0.371 -5.374) 8.933 13.044 ( 6.590 -0.642 49.941) 50.378 13.534 ( 5.958 0.013 -2.890) 6.622 13.949 ( -14.577 3.075 -5.924) 16.032 14.155 ( -8.806 -0.122 6.009) 10.661 15.375 ( -1.910 0.239 -1.439) 2.403 16.101 ( -1.905 -0.204 -16.180) 16.293======================= Grid point 268 (84/125) =======================q-point: (-0.56 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( -0.259 0.076 8.880) 8.884 1.643 ( -1.030 1.798 2.323) 3.113 1.808 ( -6.950 0.566 -0.027) 6.973 1.879 ( 3.450 -1.786 2.219) 4.474 2.169 ( 0.656 0.001 6.069) 6.104 2.332 ( 1.431 -2.303 -2.706) 3.831 2.589 ( 0.489 1.307 -1.409) 1.983 2.691 ( 0.475 -1.177 -2.077) 2.434 2.865 ( -0.296 0.647 -10.847) 10.870 2.925 ( -0.458 -0.684 -11.827) 11.855 3.048 ( 0.748 1.241 0.060) 1.450 3.113 ( 0.495 -0.402 -2.274) 2.362 3.650 ( -2.587 -0.742 6.294) 6.845 3.770 ( 0.594 0.389 0.963) 1.197 3.930 ( 0.649 0.080 -0.459) 0.799 3.995 ( 1.865 0.791 -0.584) 2.108 4.793 ( -1.117 -0.322 3.507) 3.695 4.972 ( -0.852 -0.202 -0.346) 0.942 7.957 ( -5.965 -0.412 38.260) 38.725 8.278 ( 5.101 0.445 31.351) 31.766 9.226 ( -13.641 -0.601 -5.134) 14.587 9.947 ( 13.840 1.890 -22.602) 26.570 11.677 ( -8.567 0.042 13.511) 15.998 12.393 ( -6.074 0.121 -6.171) 8.660 13.067 ( -5.721 0.352 54.374) 54.675 13.531 ( -6.235 -0.143 -2.920) 6.886 13.801 ( 0.186 -3.956 -6.387) 7.515 14.160 ( 9.292 0.120 5.472) 10.785 15.386 ( 3.394 0.828 -1.874) 3.965 16.106 ( 2.337 0.014 -16.525) 16.690======================= Grid point 269 (85/125) =======================q-point: (-0.44 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( -8.524 5.990 9.081) 13.820 1.622 ( -8.649 1.347 2.572) 9.123 1.760 ( 2.719 -3.303 -0.834) 4.359 1.922 ( -0.871 -0.347 -0.865) 1.276 2.179 ( 1.686 -0.953 8.003) 8.234 2.444 ( 5.764 -4.930 0.323) 7.592 2.606 ( 0.018 -1.844 0.093) 1.847 2.777 ( 7.223 -0.563 -2.977) 7.833 2.857 ( 0.353 0.675 -7.188) 7.228 2.930 ( 1.097 -0.311 -11.564) 11.620 3.046 ( 0.562 1.724 -0.880) 2.015 3.120 ( 0.436 0.826 -2.184) 2.375 3.585 ( -4.833 -0.364 7.529) 8.954 3.788 ( 0.925 -0.704 0.105) 1.167 3.922 ( -0.674 1.772 -0.070) 1.897 3.997 ( -0.214 1.816 -2.366) 2.990 4.764 ( -2.251 -0.673 2.879) 3.716 4.968 ( -0.301 -1.354 -1.786) 2.261 7.816 ( -8.614 -0.647 34.917) 35.970 8.389 ( 6.353 0.704 34.794) 35.377 8.894 ( -19.760 -0.402 -2.467) 19.917 10.222 ( 16.024 4.267 -24.824) 29.853 11.392 ( -19.827 0.117 11.870) 23.109 12.134 ( -20.661 0.696 -7.826) 22.105 12.912 ( -7.419 0.258 30.295) 31.192 13.378 ( -8.781 -0.165 -4.854) 10.035 13.984 ( 9.993 -12.158 19.659) 25.183 14.405 ( 14.599 0.338 8.468) 16.881 15.472 ( 6.116 1.410 -3.323) 7.102 16.183 ( 5.706 0.269 -17.201) 18.124======================= Grid point 270 (86/125) =======================q-point: (-0.33 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( -7.083 5.945 10.496) 13.988 1.401 ( -12.990 1.444 7.527) 15.082 1.827 ( 1.050 -2.003 -5.071) 5.552 1.878 ( -1.786 1.081 -6.031) 6.382 2.249 ( 2.697 -2.824 13.274) 13.836 2.565 ( 0.839 -4.006 3.950) 5.688 2.662 ( 4.937 -4.444 -0.242) 6.647 2.870 ( 2.462 1.247 -3.237) 4.253 2.895 ( 3.606 0.056 -4.906) 6.089 2.984 ( 3.274 1.295 -1.248) 3.736 3.056 ( 3.243 2.484 -7.004) 8.108 3.121 ( 1.625 1.717 -0.489) 2.414 3.472 ( -6.647 0.983 8.581) 10.899 3.809 ( 0.232 -1.221 -1.208) 1.733 3.888 ( -1.354 1.505 -1.566) 2.560 3.969 ( -1.286 -0.049 -4.927) 5.092 4.730 ( -2.039 -1.193 2.087) 3.152 4.979 ( -0.007 -1.635 -3.659) 4.008 7.662 ( -7.939 -0.490 32.683) 33.637 8.492 ( 4.736 0.627 36.190) 36.504 8.536 ( -17.212 -0.097 1.587) 17.286 10.444 ( 11.606 5.643 -26.117) 29.131 10.998 ( -19.992 0.320 8.653) 21.787 11.669 ( -25.798 0.463 -10.297) 27.781 12.809 ( -3.850 -0.124 16.188) 16.640 13.224 ( -7.382 -0.075 -5.500) 9.206 14.350 ( 13.517 -19.675 31.815) 39.774 14.656 ( 11.844 0.521 11.174) 16.292 15.571 ( 5.395 1.655 -4.523) 7.232 16.301 ( 6.720 0.655 -17.750) 18.990======================= Grid point 271 (87/125) =======================q-point: (-0.22 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -4.126 5.200 12.823) 14.439 1.139 ( -12.009 1.393 12.692) 17.528 1.816 ( -1.088 0.957 -7.174) 7.319 1.872 ( -0.019 -0.607 -10.684) 10.701 2.298 ( 0.611 -1.230 17.107) 17.162 2.589 ( -0.137 -1.790 5.152) 5.456 2.804 ( 4.206 -4.836 1.248) 6.529 2.918 ( 3.103 0.992 -0.868) 3.371 2.941 ( 1.544 0.000 -5.722) 5.926 2.994 ( 0.103 1.114 2.743) 2.962 3.087 ( 2.597 2.421 -4.014) 5.359 3.174 ( 3.711 2.918 1.102) 4.847 3.340 ( -4.505 2.877 5.995) 8.032 3.814 ( -1.952 -0.353 -5.435) 5.786 3.833 ( -1.755 0.009 -2.646) 3.175 3.980 ( 0.651 -3.482 -3.386) 4.900 4.713 ( -0.928 -1.403 1.329) 2.143 4.992 ( 0.006 -1.264 -5.008) 5.165 7.538 ( -5.078 -0.219 31.309) 31.719 8.264 ( -10.474 -0.097 3.476) 11.037 8.567 ( 3.068 0.509 37.322) 37.451 10.548 ( 3.244 4.145 -17.220) 18.007 10.694 ( -9.397 2.035 -3.070) 10.093 11.238 ( -17.577 0.129 -11.838) 21.192 12.757 ( -1.845 -0.029 8.914) 9.103 13.111 ( -4.363 0.034 -5.441) 6.974 14.764 ( 8.474 -14.118 24.016) 29.119 14.856 ( 9.472 -10.311 19.656) 24.132 15.637 ( 2.918 1.494 -5.145) 6.101 16.405 ( 4.660 1.435 -17.395) 18.066======================= Grid point 272 (88/125) =======================q-point: (-0.11 0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -0.000 4.090 14.626) 15.187 0.999 ( -0.000 0.751 15.921) 15.939 1.796 ( -0.000 1.032 -7.744) 7.813 1.872 ( 0.000 -0.318 -12.988) 12.992 2.306 ( 0.000 -0.049 19.694) 19.694 2.597 ( 0.000 -0.802 5.533) 5.591 2.869 ( 0.000 -0.710 1.896) 2.024 2.942 ( -0.000 1.212 3.618) 3.816 2.953 ( -0.000 0.214 -5.278) 5.283 3.010 ( 0.000 -4.790 -2.139) 5.246 3.116 ( -0.000 2.057 -4.227) 4.701 3.166 ( -0.000 0.311 9.995) 10.000 3.269 ( -0.000 6.680 -0.396) 6.692 3.771 ( -0.000 0.033 -8.863) 8.863 3.838 ( 0.000 -1.190 -0.558) 1.314 4.022 ( 0.000 -3.248 -2.434) 4.058 4.716 ( 0.000 -1.151 0.921) 1.474 5.001 ( 0.000 -0.824 -5.395) 5.458 7.489 ( 0.000 -0.080 30.861) 30.861 8.163 ( 0.000 -0.095 4.178) 4.180 8.593 ( -0.000 0.346 37.108) 37.109 10.523 ( -0.000 0.054 7.190) 7.191 10.610 ( -0.000 4.790 -28.024) 28.430 11.063 ( -0.000 0.014 -12.102) 12.102 12.740 ( -0.000 0.032 6.362) 6.363 13.068 ( -0.000 0.059 -5.363) 5.363 14.856 ( -0.000 0.036 13.895) 13.896 15.158 ( 0.000 -22.262 21.728) 31.108 15.654 ( -0.000 0.711 -4.763) 4.816 16.434 ( -0.000 2.401 -15.783) 15.965======================= Grid point 275 (89/125) =======================q-point: ( 0.22 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 8.391 -0.000 9.345) 12.559 1.748 ( 6.548 -0.000 -0.267) 6.554 1.803 ( -3.167 0.000 2.949) 4.327 1.916 ( -0.942 0.000 1.493) 1.766 2.145 ( -3.120 0.000 6.562) 7.266 2.397 ( -8.924 0.000 -1.295) 9.017 2.655 ( -0.810 0.000 -0.117) 0.819 2.718 ( -4.925 0.000 -2.215) 5.400 2.881 ( 3.212 -0.000 -8.480) 9.068 2.905 ( -1.490 0.000 -11.435) 11.532 3.047 ( 1.528 -0.000 1.473) 2.123 3.082 ( 0.720 -0.000 -1.928) 2.058 3.655 ( 0.893 -0.000 6.514) 6.575 3.805 ( -2.695 0.000 -1.750) 3.213 3.903 ( 1.020 -0.000 -2.295) 2.512 3.915 ( 4.994 -0.000 -0.846) 5.065 4.799 ( 0.171 -0.000 3.687) 3.691 4.998 ( -1.115 0.000 -0.254) 1.144 7.975 ( 4.682 -0.000 38.525) 38.808 8.261 ( -3.806 0.000 30.597) 30.833 9.248 ( 12.483 -0.000 -4.971) 13.436 9.877 ( -7.426 0.000 -21.572) 22.814 11.676 ( 8.703 -0.000 13.443) 16.014 12.378 ( 7.314 -0.000 -5.151) 8.945 13.038 ( 6.507 -0.000 49.195) 49.623 13.534 ( 5.892 -0.000 -2.888) 6.562 13.977 ( -17.032 0.000 -5.887) 18.021 14.154 ( -8.691 0.000 6.096) 10.616 15.378 ( -1.692 0.000 -1.555) 2.298 16.099 ( -1.778 0.000 -16.029) 16.128======================= Grid point 276 (90/125) =======================q-point: ( 0.33 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.563 ( 6.157 -1.294 6.254) 8.871 1.705 ( -5.538 2.918 5.000) 8.012 1.806 ( -5.823 -0.841 -3.177) 6.686 1.857 ( 0.865 -0.523 5.451) 5.544 2.169 ( 2.968 -0.027 5.402) 6.164 2.298 ( -1.210 -1.271 -3.525) 3.938 2.622 ( -2.507 1.881 -1.026) 3.298 2.669 ( 1.202 -1.229 -2.145) 2.748 2.875 ( -1.066 0.396 -10.623) 10.684 2.913 ( 0.117 -0.505 -12.332) 12.342 3.072 ( 1.460 1.421 -0.402) 2.077 3.099 ( 0.742 -1.076 -1.702) 2.146 3.640 ( -2.347 -0.335 6.316) 6.746 3.777 ( -0.249 0.277 0.501) 0.624 3.929 ( 1.387 -0.145 -0.484) 1.476 4.003 ( 3.334 0.180 0.147) 3.342 4.789 ( -1.320 -0.179 3.526) 3.770 4.971 ( -1.550 0.024 -0.296) 1.578 7.952 ( -6.283 -0.161 38.172) 38.686 8.284 ( 5.425 0.186 31.567) 32.031 9.218 ( -13.765 -0.251 -5.093) 14.679 9.972 ( 15.524 0.801 -23.073) 27.821 11.678 ( -8.519 0.020 13.519) 15.979 12.393 ( -5.700 -0.005 -6.294) 8.492 13.069 ( -4.872 0.023 56.005) 56.216 13.529 ( -6.296 -0.073 -2.959) 6.957 13.753 ( -5.180 -1.474 -6.610) 8.526 14.162 ( 9.401 0.040 5.263) 10.775 15.398 ( 3.842 0.453 -2.339) 4.520 16.106 ( 2.460 -0.020 -16.494) 16.677======================= Grid point 277 (91/125) =======================q-point: (-0.56 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.509 ( -7.732 4.793 7.763) 11.959 1.642 ( -9.496 0.416 1.370) 9.603 1.712 ( 4.276 -1.658 -1.272) 4.759 1.901 ( 0.771 -1.744 2.925) 3.492 2.181 ( -0.367 0.865 3.982) 4.091 2.363 ( 4.321 -4.078 -0.639) 5.976 2.581 ( -1.272 -0.955 0.452) 1.653 2.772 ( 8.333 -0.078 -3.123) 8.899 2.863 ( 0.086 0.015 -8.200) 8.200 2.927 ( 2.005 -0.032 -12.193) 12.356 3.077 ( 0.714 1.701 -1.364) 2.294 3.126 ( 1.308 -0.111 -2.201) 2.563 3.579 ( -4.294 -0.237 7.362) 8.526 3.780 ( 0.374 -0.267 0.238) 0.517 3.945 ( 0.191 0.809 -0.016) 0.832 4.020 ( -0.932 0.942 0.346) 1.370 4.754 ( -2.546 -0.480 2.755) 3.782 4.949 ( -0.883 -0.755 -1.894) 2.222 7.806 ( -8.562 -0.409 35.029) 36.063 8.399 ( 6.373 0.477 35.208) 35.783 8.888 ( -19.429 -0.256 -2.471) 19.587 10.287 ( 17.481 2.912 -26.311) 31.723 11.394 ( -19.731 0.099 11.860) 23.022 12.144 ( -20.596 0.353 -8.535) 22.297 12.916 ( -7.987 0.184 31.276) 32.281 13.375 ( -8.743 -0.128 -4.956) 10.051 13.805 ( 4.799 -7.784 23.743) 25.444 14.409 ( 14.665 0.133 7.796) 16.609 15.496 ( 6.558 1.168 -3.903) 7.721 16.186 ( 5.790 0.077 -17.471) 18.406======================= Grid point 278 (92/125) =======================q-point: (-0.44 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -7.033 6.113 7.801) 12.153 1.426 ( -12.326 1.307 5.280) 13.473 1.796 ( 2.761 -1.268 -5.027) 5.874 1.894 ( -1.497 0.581 -3.185) 3.567 2.200 ( 1.646 -2.845 8.671) 9.273 2.488 ( 3.661 -4.477 3.963) 7.011 2.599 ( 2.121 -2.770 0.230) 3.496 2.884 ( 2.540 0.382 -5.306) 5.895 2.895 ( 3.579 0.016 -4.961) 6.117 3.018 ( 5.704 2.475 -1.567) 6.413 3.095 ( 4.846 1.503 -7.799) 9.304 3.145 ( 1.436 1.162 -1.230) 2.220 3.483 ( -5.832 0.277 8.661) 10.445 3.790 ( 0.006 -0.921 -1.135) 1.461 3.914 ( -2.097 1.431 -0.435) 2.576 3.966 ( -4.062 -0.282 -1.860) 4.476 4.710 ( -2.459 -0.987 1.783) 3.194 4.951 ( -0.006 -1.440 -4.004) 4.255 7.653 ( -7.733 -0.417 32.849) 33.750 8.503 ( 4.408 0.623 36.553) 36.823 8.534 ( -16.824 -0.119 1.979) 16.941 10.540 ( 12.326 5.109 -27.726) 30.770 11.005 ( -19.323 0.453 7.903) 20.881 11.675 ( -26.189 0.297 -10.810) 28.334 12.807 ( -3.889 -0.097 16.226) 16.686 13.222 ( -7.280 -0.081 -5.593) 9.181 14.029 ( 7.477 -16.184 41.216) 44.906 14.664 ( 11.851 0.270 10.149) 15.605 15.603 ( 5.775 1.835 -5.037) 7.880 16.307 ( 6.719 0.157 -18.830) 19.994======================= Grid point 279 (93/125) =======================q-point: (-0.33 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( -8.556 2.699 11.237) 14.379 1.194 ( -6.768 6.257 8.779) 12.729 1.832 ( 0.625 0.517 -6.894) 6.941 1.867 ( -0.537 0.335 -9.493) 9.514 2.258 ( 0.917 -3.571 12.470) 13.003 2.555 ( 1.253 -1.929 6.360) 6.763 2.705 ( 3.810 -5.652 0.176) 6.819 2.941 ( 2.721 0.879 -4.449) 5.289 2.944 ( 2.672 0.743 -4.012) 4.877 3.035 ( 1.023 2.968 5.006) 5.909 3.135 ( 1.572 2.970 -4.445) 5.572 3.225 ( 4.068 3.175 0.267) 5.167 3.378 ( -2.418 1.272 5.648) 6.274 3.796 ( -0.417 -1.280 -2.650) 2.973 3.844 ( -4.675 0.874 -4.845) 6.789 3.913 ( -1.854 -4.071 -2.005) 4.902 4.686 ( -1.176 -1.550 1.069) 2.220 4.967 ( 0.187 -1.504 -5.424) 5.632 7.534 ( -4.881 -0.242 31.397) 31.775 8.262 ( -10.519 -0.104 3.488) 11.083 8.577 ( 3.014 0.607 38.533) 38.655 10.605 ( -4.278 2.045 -3.704) 6.016 10.759 ( -1.079 5.339 -19.074) 19.837 11.241 ( -17.755 0.093 -11.977) 21.417 12.757 ( -1.723 -0.031 8.927) 9.092 13.111 ( -4.275 0.033 -5.462) 6.937 14.346 ( 6.581 -24.882 45.562) 52.329 14.835 ( 6.403 0.383 11.865) 13.488 15.671 ( 3.194 2.248 -5.726) 6.931 16.418 ( 4.656 0.219 -19.761) 20.304======================= Grid point 280 (94/125) =======================q-point: (-0.22 0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( -0.000 1.191 14.595) 14.644 1.076 ( -0.000 7.496 11.040) 13.344 1.822 ( -0.000 1.902 -6.672) 6.938 1.865 ( 0.000 -0.554 -13.103) 13.115 2.290 ( 0.000 -2.134 15.161) 15.311 2.579 ( 0.000 -1.135 6.354) 6.455 2.799 ( 0.000 -6.357 0.413) 6.370 2.957 ( -0.000 0.245 -5.389) 5.394 2.961 ( -0.000 2.065 -1.878) 2.791 3.016 ( -0.000 3.541 4.843) 6.000 3.167 ( -0.000 3.471 -4.993) 6.081 3.173 ( -0.000 0.483 9.842) 9.854 3.367 ( -0.000 4.617 0.764) 4.680 3.772 ( -0.000 0.055 -8.863) 8.864 3.812 ( 0.000 -1.732 -1.203) 2.109 3.946 ( 0.000 -5.302 -2.324) 5.789 4.690 ( 0.000 -1.719 0.816) 1.902 4.981 ( 0.000 -1.353 -5.763) 5.919 7.487 ( 0.000 -0.121 30.884) 30.884 8.161 ( 0.000 -0.146 4.233) 4.235 8.601 ( -0.000 0.558 38.381) 38.385 10.524 ( -0.000 0.082 7.176) 7.177 10.720 ( -0.000 7.568 -30.020) 30.959 11.064 ( -0.000 0.022 -12.094) 12.094 12.740 ( -0.000 0.048 6.410) 6.410 13.069 ( -0.000 0.089 -5.349) 5.349 14.654 ( 0.000 -28.155 39.721) 48.687 14.896 ( 0.000 -0.756 13.519) 13.540 15.682 ( -0.000 2.228 -5.924) 6.329 16.461 ( -0.000 0.673 -19.327) 19.339======================= Grid point 285 (95/125) =======================q-point: (-0.67 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( -6.281 0.000 7.490) 9.775 1.635 ( -10.545 0.000 0.879) 10.581 1.707 ( 4.839 -0.000 -2.126) 5.285 1.881 ( 1.094 -0.000 4.998) 5.116 2.192 ( -1.373 0.000 1.783) 2.250 2.323 ( 4.180 -0.000 -0.654) 4.231 2.573 ( -1.984 0.000 0.695) 2.103 2.772 ( 8.638 -0.000 -3.129) 9.187 2.862 ( 0.009 -0.000 -8.478) 8.478 2.927 ( 2.442 -0.000 -12.532) 12.768 3.095 ( 0.029 -0.000 -1.163) 1.164 3.122 ( 2.328 -0.000 -2.438) 3.371 3.577 ( -4.141 0.000 7.274) 8.370 3.778 ( 0.141 -0.000 0.213) 0.255 3.951 ( 0.696 -0.000 -0.080) 0.701 4.029 ( -1.254 0.000 1.399) 1.879 4.749 ( -2.616 0.000 2.716) 3.771 4.942 ( -1.173 0.000 -1.922) 2.252 7.803 ( -8.543 0.000 35.070) 36.096 8.404 ( 6.382 -0.000 35.365) 35.936 8.886 ( -19.298 0.000 -2.465) 19.455 10.313 ( 18.073 -0.000 -26.959) 32.456 11.395 ( -19.683 0.000 11.846) 22.973 12.147 ( -20.558 0.000 -8.806) 22.365 12.918 ( -8.195 0.000 31.753) 32.794 13.374 ( -8.722 0.000 -5.006) 10.057 13.736 ( 2.838 -0.000 25.196) 25.355 14.410 ( 14.662 -0.000 7.510) 16.473 15.506 ( 6.704 -0.000 -4.128) 7.873 16.187 ( 5.814 -0.000 -17.510) 18.450======================= Grid point 287 (96/125) =======================q-point: (-0.56 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( -10.742 2.678 5.379) 12.308 1.443 ( -7.468 0.542 4.382) 8.675 1.790 ( 3.541 0.353 -6.383) 7.308 1.894 ( -0.199 -0.493 1.506) 1.597 2.158 ( -1.324 -1.556 3.676) 4.206 2.431 ( 5.580 -1.757 4.104) 7.146 2.567 ( 1.014 -0.936 1.103) 1.767 2.887 ( 2.822 0.045 -5.418) 6.109 2.895 ( 3.539 0.004 -4.872) 6.022 3.060 ( 9.510 2.114 -5.416) 11.147 3.100 ( 2.966 -0.692 -3.054) 4.313 3.163 ( 2.049 0.669 -4.514) 5.003 3.484 ( -5.664 -0.007 8.667) 10.354 3.779 ( -0.239 -0.330 -1.119) 1.191 3.935 ( -2.616 0.973 -0.600) 2.855 3.958 ( -5.561 -0.582 1.121) 5.703 4.698 ( -2.714 -0.369 1.613) 3.179 4.933 ( -0.062 -0.567 -4.249) 4.287 7.648 ( -7.603 -0.162 32.949) 33.815 8.511 ( 4.815 0.292 37.628) 37.936 8.532 ( -17.197 -0.084 1.373) 17.252 10.605 ( 12.519 2.052 -28.653) 31.336 11.012 ( -18.513 0.258 6.925) 19.768 11.679 ( -26.440 0.078 -11.140) 28.691 12.806 ( -3.925 -0.035 16.238) 16.705 13.221 ( -7.207 -0.035 -5.661) 9.164 13.830 ( 4.056 -6.168 46.634) 47.214 14.666 ( 11.830 0.037 9.391) 15.104 15.627 ( 5.954 0.775 -5.251) 7.976 16.309 ( 6.650 0.025 -19.146) 20.268======================= Grid point 288 (97/125) =======================q-point: (-0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.162 ( -10.973 0.864 9.963) 14.846 1.317 ( -3.108 6.471 4.778) 8.624 1.834 ( 1.589 0.062 -9.689) 9.819 1.881 ( -0.645 0.925 -4.931) 5.058 2.181 ( 0.231 -4.679 8.837) 10.002 2.528 ( 2.779 -1.169 7.263) 7.863 2.628 ( 3.082 -3.100 0.049) 4.372 2.943 ( 1.812 0.056 -5.537) 5.826 2.965 ( 5.174 0.966 -2.610) 5.875 3.082 ( 1.418 2.142 4.042) 4.789 3.181 ( 1.024 2.077 -4.536) 5.093 3.283 ( 6.300 3.420 -2.148) 7.483 3.381 ( -2.155 -0.919 6.271) 6.695 3.777 ( -0.441 -0.798 -2.387) 2.555 3.850 ( -4.813 -2.883 0.373) 5.622 3.857 ( -5.691 0.514 -4.690) 7.392 4.664 ( -1.408 -0.975 0.832) 1.904 4.944 ( 0.319 -1.016 -5.822) 5.918 7.530 ( -4.713 -0.155 31.467) 31.818 8.261 ( -10.569 -0.064 3.488) 11.129 8.586 ( 2.970 0.410 39.522) 39.636 10.625 ( -8.513 0.545 2.858) 8.997 10.852 ( 3.892 4.626 -28.609) 29.241 11.241 ( -17.848 -0.005 -12.076) 21.549 12.756 ( -1.619 -0.019 8.922) 9.067 13.112 ( -4.192 0.019 -5.481) 6.901 13.992 ( 3.275 -15.019 55.534) 57.622 14.839 ( 6.357 0.086 10.716) 12.460 15.706 ( 3.324 1.561 -5.823) 6.884 16.418 ( 4.475 -0.065 -20.690) 21.168======================= Grid point 289 (98/125) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.037 ( -0.000 1.095 13.050) 13.096 1.220 ( -0.000 8.533 6.644) 10.814 1.855 ( 0.000 -0.563 -13.166) 13.178 1.858 ( -0.000 2.036 -5.392) 5.764 2.227 ( 0.000 -4.949 11.173) 12.220 2.561 ( 0.000 -0.915 7.204) 7.262 2.697 ( 0.000 -4.850 -0.162) 4.853 2.960 ( -0.000 0.150 -5.403) 5.405 3.004 ( -0.000 2.394 -3.111) 3.926 3.092 ( -0.000 4.994 5.880) 7.715 3.181 ( -0.000 0.428 9.626) 9.636 3.222 ( -0.000 2.397 -4.714) 5.289 3.430 ( -0.000 2.926 1.128) 3.136 3.773 ( -0.000 0.052 -8.868) 8.868 3.784 ( 0.000 -1.436 -1.897) 2.379 3.849 ( 0.000 -5.578 -1.437) 5.760 4.662 ( 0.000 -1.469 0.622) 1.595 4.958 ( 0.000 -1.263 -6.205) 6.333 7.485 ( 0.000 -0.106 30.911) 30.911 8.159 ( 0.000 -0.129 4.295) 4.297 8.611 ( -0.000 0.516 39.697) 39.700 10.525 ( -0.000 0.072 7.161) 7.161 10.852 ( -0.000 7.066 -33.104) 33.850 11.064 ( -0.000 0.019 -12.084) 12.084 12.741 ( -0.000 0.042 6.464) 6.464 13.071 ( -0.000 0.078 -5.332) 5.333 14.193 ( 0.000 -22.826 54.500) 59.087 14.899 ( -0.000 0.221 11.591) 11.593 15.722 ( -0.000 2.125 -6.052) 6.414 16.464 ( 0.000 -0.143 -21.067) 21.067======================= Grid point 296 (99/125) =======================q-point: (-0.56 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.170 ( -11.137 0.000 9.358) 14.547 1.379 ( -2.179 0.000 2.938) 3.658 1.836 ( 1.237 -0.000 -11.404) 11.471 1.889 ( -0.088 0.000 -1.997) 1.999 2.133 ( -0.216 0.000 7.510) 7.513 2.517 ( 3.437 -0.000 7.399) 8.159 2.601 ( 2.674 -0.000 0.160) 2.679 2.944 ( 1.845 -0.000 -5.481) 5.783 2.973 ( 5.849 -0.000 -2.361) 6.308 3.101 ( 1.312 -0.000 3.226) 3.482 3.200 ( 1.410 -0.000 -5.091) 5.283 3.326 ( 12.763 -0.000 -6.323) 14.243 3.360 ( -7.654 0.000 9.972) 12.570 3.770 ( -0.407 0.000 -2.313) 2.349 3.824 ( -6.533 0.000 1.726) 6.757 3.861 ( -5.894 0.000 -4.519) 7.426 4.655 ( -1.507 0.000 0.742) 1.680 4.935 ( 0.365 -0.000 -5.988) 5.999 7.529 ( -4.649 0.000 31.493) 31.834 8.260 ( -10.591 0.000 3.486) 11.150 8.590 ( 2.953 -0.000 39.896) 40.005 10.629 ( -9.360 0.000 4.055) 10.200 10.895 ( 5.061 -0.000 -31.308) 31.714 11.241 ( -17.871 0.000 -12.079) 21.571 12.756 ( -1.579 0.000 8.912) 9.051 13.112 ( -4.158 0.000 -5.489) 6.886 13.858 ( 2.104 -0.000 59.114) 59.152 14.840 ( 6.335 -0.000 10.210) 12.015 15.720 ( 3.360 -0.000 -5.820) 6.721 16.418 ( 4.406 -0.000 -20.867) 21.327======================= Grid point 298 (100/125) =======================q-point: (-0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -0.000 0.447 12.015) 12.023 1.340 ( -0.000 4.338 3.092) 5.327 1.847 ( 0.000 -0.244 -13.160) 13.162 1.885 ( -0.000 0.908 -4.191) 4.288 2.147 ( 0.000 -3.200 9.712) 10.226 2.550 ( 0.000 -0.342 7.714) 7.722 2.640 ( 0.000 -1.745 -0.431) 1.798 2.962 ( -0.000 0.045 -5.364) 5.364 3.034 ( -0.000 0.960 -3.725) 3.846 3.177 ( -0.000 4.487 4.310) 6.222 3.186 ( -0.000 0.169 9.469) 9.471 3.232 ( 0.000 -1.430 -1.416) 2.012 3.472 ( -0.000 1.666 -1.422) 2.190 3.764 ( 0.000 -1.362 -0.862) 1.612 3.772 ( 0.000 -2.110 -1.010) 2.339 3.773 ( -0.000 0.022 -8.874) 8.874 4.643 ( 0.000 -0.567 0.472) 0.738 4.942 ( 0.000 -0.515 -6.512) 6.532 7.484 ( 0.000 -0.042 30.928) 30.928 8.157 ( 0.000 -0.051 4.335) 4.336 8.618 ( -0.000 0.209 40.490) 40.490 10.526 ( -0.000 0.029 7.151) 7.151 10.943 ( -0.000 2.958 -35.870) 35.992 11.064 ( -0.000 0.008 -12.078) 12.078 12.742 ( -0.000 0.017 6.499) 6.499 13.071 ( -0.000 0.031 -5.322) 5.322 13.916 ( 0.000 -8.529 62.028) 62.611 14.900 ( 0.000 -0.008 10.639) 10.639 15.749 ( -0.000 0.858 -5.994) 6.055 16.461 ( 0.000 -0.086 -21.567) 21.567======================= Grid point 340 (101/125) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.248 ( 0.000 0.000 15.661) 15.661 1.306 ( 0.000 0.000 15.751) 15.751 1.545 ( 0.000 0.000 -14.533) 14.533 1.604 ( 0.000 0.000 -14.753) 14.753 2.685 ( 0.000 0.000 15.332) 15.332 2.716 ( 0.000 0.000 6.123) 6.123 2.837 ( 0.000 0.000 -6.185) 6.185 2.876 ( 0.000 0.000 -3.602) 3.602 3.004 ( 0.000 0.000 -1.284) 1.284 3.015 ( 0.000 0.000 2.834) 2.834 3.063 ( 0.000 0.000 -0.783) 0.783 3.138 ( 0.000 0.000 -3.693) 3.693 3.371 ( 0.000 0.000 10.975) 10.975 3.581 ( 0.000 0.000 -10.403) 10.403 3.881 ( 0.000 0.000 3.666) 3.666 3.974 ( 0.000 0.000 -5.039) 5.039 4.784 ( 0.000 0.000 4.720) 4.720 4.894 ( 0.000 0.000 -6.135) 6.135 7.970 ( 0.000 0.000 17.692) 17.692 8.176 ( 0.000 0.000 -4.058) 4.058 9.305 ( 0.000 0.000 36.185) 36.185 9.980 ( 0.000 0.000 -32.679) 32.679 10.668 ( 0.000 0.000 7.989) 7.989 10.843 ( 0.000 0.000 -10.199) 10.199 12.856 ( 0.000 0.000 5.652) 5.652 12.962 ( 0.000 0.000 -5.367) 5.367 15.114 ( 0.000 0.000 12.997) 12.997 15.341 ( 0.000 0.000 -9.530) 9.530 15.819 ( 0.000 0.000 15.251) 15.251 16.126 ( 0.000 0.000 -15.418) 15.418======================= Grid point 341 (102/125) =======================q-point: ( 0.11 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( 3.155 -0.993 14.848) 15.212 1.393 ( 7.946 0.074 13.016) 15.250 1.574 ( 3.000 -0.650 -13.221) 13.573 1.656 ( 4.944 0.325 -12.332) 13.290 2.651 ( -2.554 1.296 13.113) 13.422 2.715 ( -0.484 0.606 6.421) 6.468 2.817 ( -2.024 -0.062 -6.011) 6.343 2.851 ( -2.390 1.737 -4.680) 5.535 2.940 ( -4.196 2.877 0.178) 5.091 2.984 ( -5.003 1.259 -3.325) 6.137 3.037 ( -0.644 -2.876 4.989) 5.794 3.118 ( -3.494 -3.527 -1.912) 5.320 3.453 ( 6.680 -0.933 8.700) 11.008 3.634 ( 4.514 -0.674 -9.584) 10.615 3.861 ( -1.472 0.657 2.867) 3.289 3.941 ( -2.614 1.021 -4.648) 5.430 4.794 ( 1.320 0.615 4.784) 5.001 4.902 ( 1.017 0.588 -5.836) 5.953 8.034 ( 6.532 0.056 18.604) 19.718 8.260 ( 8.608 0.041 -5.087) 9.999 9.271 ( -3.876 -0.798 35.796) 36.014 9.935 ( -5.199 -1.535 -31.958) 32.415 10.817 ( 15.030 -0.037 8.806) 17.420 11.010 ( 16.882 -0.029 -11.017) 20.159 12.898 ( 4.319 0.016 5.959) 7.360 13.005 ( 4.413 -0.002 -5.341) 6.928 15.051 ( -6.761 0.009 12.336) 14.067 15.249 ( -9.465 1.819 -6.177) 11.447 15.742 ( -5.601 2.711 15.342) 16.555 16.071 ( -4.984 0.843 -16.777) 17.522======================= Grid point 342 (103/125) =======================q-point: ( 0.22 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.380 ( 5.592 -1.931 12.712) 14.021 1.537 ( 6.279 -0.095 3.454) 7.167 1.680 ( 7.332 -0.699 -6.519) 9.836 1.746 ( 4.471 1.188 -6.705) 8.146 2.558 ( -5.950 2.432 11.200) 12.914 2.688 ( -1.222 1.077 4.268) 4.569 2.736 ( -6.432 4.163 -5.038) 9.170 2.772 ( -2.583 0.277 -5.127) 5.748 2.842 ( -3.879 1.408 -0.191) 4.131 2.866 ( -6.704 0.035 -3.219) 7.436 3.047 ( -0.064 -0.580 2.759) 2.821 3.083 ( -2.118 -1.427 -0.538) 2.610 3.599 ( 6.903 -1.677 6.931) 9.925 3.736 ( 4.577 -1.926 -7.293) 8.823 3.833 ( -1.044 -0.516 1.347) 1.780 3.883 ( -2.469 -0.365 -3.389) 4.209 4.821 ( 2.162 1.017 4.788) 5.351 4.920 ( 1.578 1.132 -4.984) 5.349 8.197 ( 10.444 0.202 21.052) 23.502 8.479 ( 14.068 0.137 -8.089) 16.228 9.179 ( -6.711 -1.222 34.766) 35.429 9.818 ( -8.833 -2.332 -30.598) 31.933 11.194 ( 23.595 -0.082 11.382) 26.197 11.431 ( 25.934 -0.130 -12.592) 28.830 13.014 ( 8.074 0.205 6.596) 10.428 13.122 ( 7.808 0.128 -5.158) 9.359 14.856 ( -13.599 0.523 9.704) 16.715 14.949 ( -18.728 4.401 3.530) 19.560 15.614 ( -5.429 1.452 12.456) 13.665 15.948 ( -6.566 0.869 -18.520) 19.669======================= Grid point 343 (104/125) =======================q-point: ( 0.33 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( 6.584 -3.147 9.577) 12.040 1.640 ( 4.580 -0.711 -1.371) 4.833 1.793 ( 2.400 2.077 -0.660) 3.242 1.822 ( 6.209 -0.460 -4.464) 7.660 2.400 ( -7.637 2.334 9.572) 12.466 2.544 ( -9.544 4.292 -2.527) 10.766 2.659 ( -1.203 1.546 1.877) 2.713 2.722 ( -2.380 1.054 -5.958) 6.502 2.742 ( -4.650 1.084 -1.423) 4.982 2.773 ( -2.076 1.560 -4.096) 4.850 3.047 ( -0.094 0.007 1.156) 1.160 3.068 ( -0.578 -0.845 -1.179) 1.561 3.714 ( 3.983 0.139 5.414) 6.723 3.792 ( 0.459 1.005 -1.843) 2.149 3.862 ( 1.842 -3.805 -1.196) 4.393 3.881 ( 0.686 -3.987 -2.405) 4.706 4.854 ( 2.070 0.879 4.566) 5.089 4.938 ( 1.396 1.234 -3.772) 4.208 8.407 ( 11.726 0.430 24.333) 27.015 8.765 ( 15.829 0.386 -12.318) 20.061 9.042 ( -8.790 -1.233 33.045) 34.217 9.644 ( -11.602 -2.253 -28.579) 30.926 11.645 ( 22.223 -0.123 13.916) 26.221 11.913 ( 22.774 -0.277 -12.964) 26.207 13.207 ( 13.105 0.217 6.261) 14.525 13.294 ( 10.562 0.239 -4.052) 11.315 14.509 ( -22.605 4.422 10.993) 25.523 14.546 ( -18.166 0.840 4.886) 18.830 15.516 ( -4.098 0.209 10.882) 11.630 15.831 ( -4.913 0.287 -18.532) 19.174======================= Grid point 344 (105/125) =======================q-point: ( 0.44 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.655 ( 3.638 -3.142 4.563) 6.628 1.709 ( 1.752 0.183 -0.980) 2.016 1.822 ( 2.490 1.179 3.768) 4.668 1.902 ( 1.805 0.176 -2.678) 3.235 2.272 ( -3.266 0.804 4.945) 5.980 2.346 ( -6.525 2.287 -1.969) 7.189 2.598 ( -2.178 1.672 2.854) 3.960 2.682 ( -0.452 0.572 -0.186) 0.752 2.707 ( -0.082 -0.228 -5.512) 5.517 2.732 ( -1.204 0.968 -7.781) 7.933 3.046 ( -0.029 -0.021 0.699) 0.700 3.069 ( -0.053 -0.338 -1.725) 1.759 3.754 ( 1.152 0.521 3.256) 3.493 3.784 ( -0.331 0.223 0.155) 0.428 3.914 ( 0.881 -1.686 0.215) 1.915 3.938 ( 1.091 -2.107 -1.987) 3.095 4.878 ( 0.879 0.309 4.254) 4.355 4.949 ( 0.539 0.569 -2.753) 2.863 8.614 ( 9.677 0.570 27.791) 29.433 8.878 ( -8.569 -0.857 30.417) 31.613 9.040 ( 12.089 0.614 -15.616) 19.758 9.437 ( -10.555 -1.346 -26.646) 28.692 11.959 ( 9.241 -0.075 14.764) 17.418 12.220 ( 8.432 -0.160 -11.357) 14.146 13.495 ( 9.665 0.058 -0.067) 9.665 13.513 ( 17.005 -0.536 0.068) 17.014 14.052 ( -20.711 2.446 17.664) 27.331 14.221 ( -12.682 0.454 -0.681) 12.709 15.460 ( -1.619 -0.052 11.123) 11.241 15.766 ( -1.781 0.009 -17.943) 18.032======================= Grid point 350 (106/125) =======================q-point: ( 0.11 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( 5.520 -0.000 13.199) 14.306 1.536 ( 5.985 -0.000 2.645) 6.544 1.674 ( 7.655 -0.000 -5.390) 9.362 1.757 ( 4.697 -0.000 -6.885) 8.334 2.579 ( -6.175 0.000 10.873) 12.504 2.697 ( -1.342 0.000 4.088) 4.302 2.764 ( -4.950 0.000 -8.446) 9.789 2.782 ( -4.694 0.000 -3.045) 5.595 2.860 ( -4.704 0.000 -0.878) 4.785 2.868 ( -5.010 0.000 0.147) 5.012 3.043 ( 0.914 -0.000 2.458) 2.623 3.068 ( -1.142 0.000 0.412) 1.215 3.582 ( 7.270 -0.000 6.360) 9.659 3.714 ( 4.216 -0.000 -7.657) 8.741 3.831 ( -1.617 0.000 1.188) 2.007 3.881 ( -3.541 0.000 -3.533) 5.002 4.830 ( 2.043 -0.000 4.861) 5.273 4.930 ( 1.543 -0.000 -5.006) 5.238 8.199 ( 10.499 -0.000 21.007) 23.485 8.481 ( 14.118 -0.000 -8.068) 16.261 9.168 ( -6.565 0.000 34.323) 34.945 9.798 ( -8.533 0.000 -30.027) 31.216 11.193 ( 23.590 -0.000 11.381) 26.192 11.429 ( 25.881 -0.000 -12.536) 28.758 13.016 ( 8.132 -0.000 6.604) 10.476 13.123 ( 7.861 -0.000 -5.108) 9.375 14.860 ( -13.459 0.000 10.438) 17.032 14.986 ( -18.954 0.000 0.246) 18.956 15.630 ( -6.446 0.000 13.004) 14.514 15.956 ( -6.925 0.000 -17.600) 18.913======================= Grid point 351 (107/125) =======================q-point: ( 0.22 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.482 ( 6.248 -1.157 10.614) 12.371 1.630 ( 4.317 -0.327 -2.801) 5.157 1.817 ( 6.593 -0.127 -2.481) 7.046 1.819 ( 2.384 0.774 -1.324) 2.835 2.427 ( -8.591 0.787 9.522) 12.849 2.591 ( -10.783 1.295 -4.642) 11.811 2.675 ( -0.958 0.426 1.428) 1.771 2.730 ( -2.029 0.087 -4.825) 5.235 2.772 ( -4.246 1.574 -1.123) 4.665 2.795 ( -2.722 0.674 -1.941) 3.411 3.053 ( 0.290 0.429 0.963) 1.093 3.058 ( -0.157 -0.312 -0.030) 0.351 3.712 ( 5.509 -0.097 5.206) 7.580 3.798 ( 3.775 -2.351 -3.971) 5.962 3.810 ( -0.566 0.625 -0.685) 1.087 3.835 ( -0.916 -1.470 -2.284) 2.866 4.865 ( 1.689 0.360 4.802) 5.103 4.954 ( 1.115 0.505 -3.966) 4.150 8.413 ( 11.840 0.175 24.259) 26.995 8.770 ( 16.020 0.161 -12.325) 20.213 9.027 ( -8.523 -0.487 32.532) 33.633 9.616 ( -10.975 -0.882 -27.808) 29.908 11.643 ( 22.220 -0.050 13.857) 26.187 11.909 ( 22.735 -0.127 -12.781) 26.082 13.209 ( 12.825 0.073 6.497) 14.377 13.296 ( 10.506 0.084 -3.964) 11.229 14.554 ( -18.289 0.356 6.278) 19.339 14.564 ( -24.024 1.537 7.304) 25.157 15.522 ( -4.535 0.292 11.318) 12.196 15.835 ( -5.272 0.153 -18.031) 18.787======================= Grid point 352 (108/125) =======================q-point: ( 0.33 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 4.552 -2.363 6.896) 8.594 1.704 ( 2.756 -0.557 -3.513) 4.499 1.847 ( 1.625 1.338 3.197) 3.828 1.908 ( 2.592 0.315 -2.350) 3.513 2.281 ( -5.197 0.300 6.666) 8.458 2.375 ( -9.580 1.068 -1.951) 9.835 2.635 ( -2.631 2.037 1.513) 3.655 2.689 ( -2.088 0.303 -0.224) 2.122 2.708 ( -0.411 0.411 -5.695) 5.724 2.745 ( -2.175 0.404 -6.635) 6.994 3.052 ( 0.207 0.579 0.366) 0.716 3.064 ( 0.445 -0.192 -1.057) 1.163 3.758 ( 0.080 -0.066 3.552) 3.554 3.790 ( -0.591 0.382 0.190) 0.729 3.882 ( 2.995 -1.613 -0.588) 3.452 3.902 ( 4.326 -1.869 -2.170) 5.188 4.883 ( 0.361 0.224 4.529) 4.549 4.959 ( -0.118 0.534 -3.000) 3.050 8.623 ( 9.444 0.381 27.838) 29.398 8.866 ( -7.868 -0.526 30.186) 31.198 9.049 ( 11.808 0.384 -15.706) 19.653 9.418 ( -9.075 -0.823 -26.282) 27.817 11.957 ( 9.331 -0.062 14.700) 17.411 12.217 ( 8.616 -0.167 -11.236) 14.160 13.496 ( 10.260 0.043 0.204) 10.262 13.504 ( 15.433 -0.489 1.200) 15.487 14.088 ( -22.918 1.579 14.871) 27.365 14.228 ( -13.263 0.266 0.083) 13.266 15.462 ( -1.514 0.172 11.183) 11.286 15.766 ( -1.828 0.046 -17.794) 17.888======================= Grid point 353 (109/125) =======================q-point: (-0.56 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 0.931 -1.243 2.282) 2.761 1.714 ( -2.166 1.107 -0.310) 2.452 1.819 ( -4.388 0.952 5.142) 6.827 1.905 ( -1.618 0.551 -1.669) 2.389 2.253 ( 1.259 -1.291 3.088) 3.576 2.300 ( 2.556 -2.840 -1.616) 4.148 2.590 ( 0.452 0.722 2.536) 2.675 2.669 ( -0.695 -0.969 -0.180) 1.206 2.714 ( -0.304 0.388 -7.345) 7.362 2.715 ( 0.823 -0.712 -5.954) 6.052 3.053 ( 0.438 0.685 0.558) 0.987 3.074 ( 0.582 0.214 -1.625) 1.739 3.744 ( -1.658 -0.577 3.429) 3.853 3.782 ( -0.274 -0.073 -0.379) 0.474 3.933 ( 1.495 0.563 1.064) 1.920 3.968 ( 1.978 1.227 -2.001) 3.069 4.873 ( -1.430 -0.267 4.187) 4.432 4.942 ( -1.407 -0.193 -2.670) 3.025 8.605 ( -9.861 -0.487 27.751) 29.455 8.893 ( 9.301 0.806 30.783) 32.167 9.030 ( -12.281 -0.561 -15.565) 19.834 9.461 ( 12.075 1.262 -27.158) 29.748 11.960 ( -9.129 0.046 14.786) 17.377 12.222 ( -8.210 0.044 -11.412) 14.059 13.493 ( -9.507 -0.105 -0.214) 9.510 13.520 ( -17.932 0.276 -1.395) 17.988 14.011 ( 17.809 -2.115 20.846) 27.499 14.213 ( 11.896 -0.444 -1.553) 12.005 15.464 ( 1.879 0.332 10.827) 10.993 15.766 ( 1.786 0.060 -17.915) 18.004======================= Grid point 354 (110/125) =======================q-point: (-0.44 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( -6.850 4.074 7.621) 11.027 1.651 ( -4.713 0.558 0.197) 4.750 1.752 ( -2.575 -2.538 0.786) 3.699 1.834 ( -5.425 0.928 -6.493) 8.512 2.348 ( 5.814 -3.510 8.375) 10.783 2.451 ( 7.442 -5.953 -1.213) 9.606 2.628 ( 1.342 -1.638 1.981) 2.900 2.704 ( 4.584 -0.791 -5.694) 7.353 2.733 ( 2.815 -0.157 -3.833) 4.758 2.752 ( 2.589 -0.795 -4.060) 4.880 3.056 ( 0.640 0.912 1.100) 1.566 3.083 ( 0.984 0.811 -1.672) 2.102 3.706 ( -3.022 -0.599 5.029) 5.898 3.776 ( -0.807 -0.808 -1.945) 2.255 3.922 ( -0.889 3.088 0.717) 3.292 3.953 ( -0.930 3.843 -2.123) 4.488 4.837 ( -2.661 -0.944 4.234) 5.089 4.915 ( -1.960 -1.279 -3.510) 4.219 8.399 ( -11.564 -0.469 24.453) 27.053 8.758 ( -15.562 -0.406 -12.320) 19.853 9.066 ( 9.201 1.409 33.840) 35.096 9.688 ( 12.546 2.599 -29.811) 32.448 11.647 ( -22.215 0.133 13.969) 26.243 11.917 ( -22.809 0.234 -13.181) 26.345 13.202 ( -13.521 -0.312 5.892) 14.753 13.289 ( -10.624 -0.321 -4.196) 11.427 14.421 ( 20.073 -5.391 16.325) 26.429 14.527 ( 17.671 -1.237 2.768) 17.929 15.519 ( 4.010 0.475 9.967) 10.754 15.828 ( 4.513 -0.105 -18.835) 19.368======================= Grid point 355 (111/125) =======================q-point: (-0.33 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( -5.742 3.468 11.348) 13.182 1.538 ( -6.946 0.006 4.883) 8.490 1.696 ( -6.144 0.689 -7.899) 10.031 1.722 ( -4.167 -0.996 -6.968) 8.180 2.495 ( 5.041 -4.815 10.785) 12.842 2.635 ( 5.573 -6.595 -1.759) 8.811 2.664 ( 1.484 -1.688 3.601) 4.244 2.771 ( 2.872 0.085 -6.680) 7.272 2.823 ( 4.864 -0.653 -0.594) 4.944 2.871 ( 8.270 0.470 -5.422) 9.900 3.065 ( 1.475 1.323 2.685) 3.337 3.108 ( 3.080 1.351 -1.425) 3.653 3.626 ( -5.696 1.094 7.286) 9.313 3.753 ( -2.943 -0.179 -5.329) 6.090 3.862 ( -1.878 2.755 0.642) 3.396 3.900 ( -0.734 1.759 -2.680) 3.289 4.798 ( -2.480 -1.539 4.573) 5.426 4.894 ( -1.697 -1.761 -4.921) 5.496 8.193 ( -10.311 -0.303 21.166) 23.546 8.476 ( -13.948 -0.198 -8.144) 16.153 9.207 ( 7.064 1.856 35.876) 36.612 9.871 ( 9.567 3.571 -32.078) 33.664 11.196 ( -23.602 0.129 11.363) 26.196 11.433 ( -26.054 0.154 -12.703) 28.986 13.009 ( -7.916 -0.349 6.577) 10.298 13.119 ( -7.666 -0.218 -5.291) 9.317 14.827 ( 15.541 -5.801 11.488) 20.178 14.850 ( 15.276 -3.725 7.858) 17.577 15.597 ( 4.232 -0.209 10.329) 11.165 15.931 ( 5.698 -0.960 -19.952) 20.771======================= Grid point 356 (112/125) =======================q-point: (-0.22 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.317 ( -3.028 2.807 13.897) 14.497 1.391 ( -7.764 -0.102 12.626) 14.823 1.596 ( -2.701 1.744 -13.087) 13.476 1.646 ( -4.435 -0.707 -12.186) 12.987 2.602 ( 2.138 -4.349 12.505) 13.412 2.700 ( 1.116 -0.888 6.039) 6.205 2.776 ( 3.070 -6.376 -5.055) 8.697 2.818 ( 2.037 0.139 -6.312) 6.634 2.912 ( 3.389 -0.108 1.381) 3.661 2.974 ( 2.905 0.647 -4.758) 5.612 3.098 ( 4.296 3.518 5.725) 7.975 3.185 ( 6.614 3.576 -2.065) 7.797 3.481 ( -7.376 2.087 8.340) 11.328 3.654 ( -5.662 1.478 -9.039) 10.768 3.843 ( 0.141 -1.322 2.410) 2.752 3.910 ( 0.979 -2.317 -3.928) 4.664 4.775 ( -1.362 -1.565 4.751) 5.184 4.883 ( -0.950 -1.532 -5.935) 6.203 8.032 ( -6.463 -0.141 18.643) 19.732 8.259 ( -8.583 -0.102 -5.100) 9.984 9.296 ( 4.063 1.984 36.880) 37.156 9.983 ( 5.586 3.846 -33.248) 33.933 10.818 ( -15.054 0.098 8.750) 17.413 11.011 ( -16.926 0.062 -11.028) 20.201 12.897 ( -4.167 -0.048 5.974) 7.284 13.005 ( -4.305 -0.000 -5.372) 6.885 15.046 ( 7.026 -0.739 11.031) 13.099 15.172 ( 10.017 -7.464 2.229) 12.690 15.682 ( 3.396 -2.928 13.832) 14.541 16.044 ( 4.430 -2.061 -19.611) 20.210======================= Grid point 357 (113/125) =======================q-point: (-0.11 0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( -0.000 2.142 15.185) 15.335 1.305 ( 0.000 -0.034 15.522) 15.522 1.558 ( -0.000 1.503 -14.382) 14.460 1.601 ( 0.000 -0.329 -14.700) 14.704 2.656 ( 0.000 -3.325 14.257) 14.640 2.714 ( 0.000 -0.205 6.332) 6.336 2.838 ( -0.000 0.100 -6.270) 6.271 2.850 ( 0.000 -3.923 -5.533) 6.782 2.953 ( 0.000 -2.278 0.756) 2.400 2.995 ( 0.000 -0.997 -2.479) 2.672 3.115 ( -0.000 5.508 5.599) 7.854 3.229 ( -0.000 6.876 -4.411) 8.169 3.373 ( -0.000 0.149 10.911) 10.912 3.582 ( -0.000 0.056 -10.379) 10.379 3.864 ( 0.000 -1.938 3.264) 3.796 3.948 ( 0.000 -2.802 -4.688) 5.462 4.774 ( 0.000 -1.170 4.739) 4.881 4.885 ( 0.000 -1.064 -6.218) 6.309 7.969 ( 0.000 -0.064 17.697) 17.697 8.176 ( 0.000 -0.064 -4.052) 4.052 9.320 ( -0.000 1.602 36.826) 36.861 10.008 ( -0.000 3.121 -33.436) 33.582 10.668 ( -0.000 0.039 7.982) 7.982 10.844 ( -0.000 0.025 -10.193) 10.193 12.857 ( -0.000 0.061 5.660) 5.661 12.963 ( -0.000 0.067 -5.366) 5.366 15.115 ( 0.000 -0.037 12.448) 12.448 15.315 ( 0.000 -3.732 -6.134) 7.180 15.760 ( 0.000 -5.432 16.427) 17.301 16.109 ( 0.000 -1.944 -17.688) 17.795======================= Grid point 360 (114/125) =======================q-point: ( 0.22 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( 4.662 -0.000 7.580) 8.899 1.698 ( 2.914 -0.000 -4.325) 5.215 1.859 ( 1.581 -0.000 2.864) 3.271 1.911 ( 3.032 -0.000 -1.991) 3.627 2.284 ( -5.941 0.000 7.302) 9.414 2.384 ( -10.720 0.000 -1.903) 10.888 2.653 ( -1.706 0.000 0.501) 1.778 2.692 ( -2.619 0.000 -0.355) 2.643 2.716 ( -2.089 0.000 -6.308) 6.645 2.746 ( -2.274 0.000 -5.168) 5.646 3.060 ( 0.410 -0.000 -0.350) 0.539 3.061 ( 0.362 -0.000 -0.055) 0.366 3.756 ( -0.344 0.000 3.829) 3.844 3.794 ( -0.763 0.000 -0.034) 0.764 3.867 ( 3.878 -0.000 -1.100) 4.031 3.884 ( 5.779 -0.000 -2.055) 6.134 4.885 ( 0.149 -0.000 4.677) 4.679 4.964 ( -0.345 0.000 -3.130) 3.149 8.626 ( 9.329 -0.000 27.859) 29.380 8.861 ( -7.568 0.000 30.109) 31.046 9.053 ( 11.656 -0.000 -15.744) 19.589 9.410 ( -8.446 0.000 -26.163) 27.493 11.957 ( 9.364 -0.000 14.663) 17.398 12.215 ( 8.685 -0.000 -11.170) 14.149 13.497 ( 8.775 -0.000 -0.487) 8.789 13.498 ( 16.470 -0.000 2.428) 16.648 14.102 ( -23.706 0.000 13.789) 27.425 14.230 ( -13.464 0.000 0.382) 13.469 15.464 ( -1.517 0.000 11.144) 11.247 15.767 ( -1.856 0.000 -17.686) 17.783======================= Grid point 361 (115/125) =======================q-point: ( 0.33 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( 2.297 -0.914 3.625) 4.387 1.722 ( -1.142 -0.009 -3.605) 3.782 1.842 ( -4.480 1.097 6.388) 7.879 1.916 ( -1.863 0.473 -0.305) 1.946 2.235 ( 0.317 -0.608 1.916) 2.035 2.260 ( -0.777 -1.433 -1.043) 1.935 2.614 ( -0.716 1.803 0.706) 2.064 2.647 ( -1.652 -1.553 -0.108) 2.270 2.705 ( 0.426 -0.305 -6.130) 6.152 2.722 ( -0.067 0.285 -6.147) 6.154 3.066 ( 0.656 0.683 -0.071) 0.950 3.074 ( 0.788 -0.211 -0.908) 1.220 3.736 ( -1.681 -0.222 3.660) 4.033 3.781 ( -0.679 -0.015 -0.793) 1.044 3.937 ( 2.980 0.016 1.630) 3.396 3.980 ( 3.809 0.301 -2.190) 4.404 4.869 ( -1.789 -0.104 4.310) 4.667 4.941 ( -1.998 0.007 -2.749) 3.398 8.599 ( -9.947 -0.188 27.731) 29.462 8.904 ( 9.773 0.334 31.130) 32.630 9.023 ( -12.369 -0.227 -15.617) 19.923 9.477 ( 12.993 0.517 -27.544) 30.459 11.960 ( -9.049 0.013 14.770) 17.322 12.222 ( -8.058 -0.008 -11.402) 13.961 13.492 ( -9.474 -0.057 -0.303) 9.479 13.523 ( -18.220 0.048 -2.300) 18.365 13.985 ( 15.660 -0.810 22.843) 27.707 14.207 ( 11.312 -0.186 -2.119) 11.511 15.469 ( 2.095 0.199 10.524) 10.732 15.767 ( 1.828 0.042 -17.794) 17.888======================= Grid point 362 (116/125) =======================q-point: (-0.56 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( -6.346 1.736 3.446) 7.427 1.663 ( -3.578 1.199 0.495) 3.806 1.716 ( -4.234 -1.255 4.461) 6.277 1.851 ( -4.579 0.938 -6.479) 7.989 2.289 ( 3.491 -2.988 5.781) 7.385 2.358 ( 6.426 -4.344 -1.006) 7.822 2.610 ( 0.490 -0.480 2.468) 2.561 2.694 ( 6.036 -0.390 -5.615) 8.253 2.733 ( 2.523 0.037 -4.320) 5.003 2.744 ( 2.719 -0.249 -3.804) 4.682 3.073 ( 0.940 0.972 0.527) 1.451 3.093 ( 1.280 0.283 -1.395) 1.915 3.697 ( -2.770 -0.376 4.816) 5.569 3.766 ( -1.164 -0.400 -2.118) 2.450 3.962 ( 0.054 1.499 1.923) 2.438 4.004 ( -0.414 2.021 -1.863) 2.779 4.824 ( -3.157 -0.591 4.022) 5.147 4.898 ( -2.624 -0.722 -3.341) 4.309 8.392 ( -11.433 -0.295 24.562) 27.094 8.752 ( -15.345 -0.249 -12.327) 19.685 9.087 ( 9.557 0.927 34.539) 35.849 9.727 ( 13.363 1.723 -30.951) 33.756 11.649 ( -22.197 0.083 13.976) 26.231 11.920 ( -22.819 0.103 -13.304) 26.414 13.197 ( -13.870 -0.252 5.577) 14.952 13.283 ( -10.657 -0.239 -4.331) 11.506 14.339 ( 17.556 -3.629 20.718) 27.398 14.507 ( 17.037 -0.971 0.794) 17.083 15.529 ( 4.281 0.611 9.111) 10.085 15.828 ( 4.346 0.074 -18.738) 19.236======================= Grid point 363 (117/125) =======================q-point: (-0.44 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.490 ( -6.157 3.330 9.271) 11.617 1.539 ( -7.191 0.377 5.715) 9.194 1.680 ( -3.239 -1.506 -5.663) 6.695 1.738 ( -5.289 1.818 -9.861) 11.337 2.401 ( 3.831 -5.619 9.400) 11.602 2.525 ( 5.887 -5.610 -2.447) 8.492 2.642 ( 2.085 -0.902 5.265) 5.735 2.773 ( 2.882 0.149 -7.223) 7.778 2.819 ( 5.873 0.009 -0.427) 5.888 2.879 ( 9.674 0.388 -6.380) 11.595 3.089 ( 2.036 1.343 2.047) 3.184 3.127 ( 3.418 0.823 -1.531) 3.835 3.634 ( -4.388 0.042 6.796) 8.089 3.742 ( -1.993 -0.733 -4.100) 4.617 3.910 ( -3.568 2.391 0.799) 4.369 3.937 ( -4.016 2.133 -1.576) 4.813 4.772 ( -2.873 -1.311 4.272) 5.312 4.864 ( -1.905 -1.564 -4.830) 5.423 8.188 ( -10.167 -0.260 21.296) 23.600 8.473 ( -13.825 -0.163 -8.210) 16.080 9.238 ( 7.435 1.620 37.118) 37.890 9.932 ( 10.360 3.152 -33.830) 35.521 11.198 ( -23.603 0.119 11.300) 26.169 11.435 ( -26.167 0.085 -12.770) 29.117 13.003 ( -7.712 -0.351 6.569) 10.137 13.115 ( -7.487 -0.215 -5.453) 9.264 14.689 ( 14.180 -7.768 20.792) 26.339 14.814 ( 13.535 -1.875 3.817) 14.187 15.605 ( 4.156 0.948 8.131) 9.180 15.919 ( 4.994 -0.331 -20.401) 21.006======================= Grid point 364 (118/125) =======================q-point: (-0.33 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( -4.580 1.853 12.356) 13.307 1.399 ( -5.610 2.101 11.607) 13.061 1.620 ( -2.949 0.045 -12.166) 12.518 1.646 ( -3.074 1.555 -12.463) 12.930 2.509 ( 1.968 -6.066 10.894) 12.624 2.662 ( 3.148 -6.208 -4.362) 8.214 2.689 ( 1.785 -0.614 6.407) 6.679 2.821 ( 2.042 0.127 -6.633) 6.941 2.923 ( 4.196 0.996 1.318) 4.510 2.996 ( 3.119 1.617 -6.019) 6.969 3.150 ( 6.490 2.380 5.675) 8.943 3.236 ( 8.920 2.320 -2.185) 9.472 3.516 ( -7.343 1.766 8.170) 11.126 3.677 ( -5.684 1.019 -7.969) 9.842 3.824 ( -2.901 -0.710 1.579) 3.378 3.870 ( -2.148 -2.110 -2.607) 3.983 4.745 ( -1.442 -1.777 4.651) 5.184 4.853 ( -0.866 -1.809 -6.055) 6.379 8.029 ( -6.361 -0.158 18.701) 19.754 8.257 ( -8.549 -0.112 -5.121) 9.966 9.334 ( 4.321 2.200 38.503) 38.807 10.057 ( 6.138 4.322 -35.270) 36.060 10.820 ( -15.093 0.123 8.628) 17.385 11.012 ( -16.969 0.048 -11.022) 20.234 12.896 ( -3.917 -0.070 5.999) 7.165 13.005 ( -4.131 -0.008 -5.423) 6.817 14.989 ( 8.371 -9.759 16.317) 20.773 15.035 ( 7.646 -3.485 7.555) 11.300 15.662 ( 2.448 0.438 9.008) 9.345 16.011 ( 3.604 -1.517 -21.699) 22.048======================= Grid point 365 (119/125) =======================q-point: (-0.22 0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.305 ( 0.000 -0.050 14.925) 14.926 1.321 ( -0.000 3.990 13.686) 14.256 1.593 ( 0.000 -0.529 -14.552) 14.561 1.594 ( -0.000 2.584 -13.909) 14.147 2.577 ( 0.000 -5.553 12.083) 13.298 2.709 ( 0.000 -0.285 6.837) 6.843 2.748 ( 0.000 -6.717 -5.614) 8.754 2.840 ( -0.000 0.140 -6.459) 6.460 2.949 ( -0.000 1.068 1.138) 1.560 3.005 ( -0.000 1.564 -4.206) 4.487 3.215 ( -0.000 5.799 7.534) 9.507 3.340 ( -0.000 5.794 -4.181) 7.145 3.376 ( -0.000 0.226 10.748) 10.750 3.583 ( -0.000 0.085 -10.321) 10.322 3.821 ( 0.000 -2.853 2.263) 3.641 3.885 ( 0.000 -4.255 -3.703) 5.641 4.747 ( 0.000 -1.807 4.757) 5.089 4.860 ( 0.000 -1.706 -6.403) 6.626 7.968 ( 0.000 -0.097 17.709) 17.710 8.174 ( 0.000 -0.098 -4.034) 4.036 9.356 ( -0.000 2.382 38.414) 38.488 10.078 ( -0.000 4.703 -35.393) 35.704 10.669 ( -0.000 0.061 7.964) 7.964 10.844 ( -0.000 0.038 -10.177) 10.177 12.858 ( -0.000 0.093 5.680) 5.681 12.965 ( -0.000 0.103 -5.362) 5.363 15.104 ( 0.000 -1.685 10.823) 10.953 15.189 ( 0.000 -10.440 7.229) 12.698 15.691 ( 0.000 -1.673 12.194) 12.309 16.067 ( 0.000 -2.525 -21.234) 21.384======================= Grid point 370 (120/125) =======================q-point: (-0.67 0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( -5.930 0.000 0.897) 5.998 1.672 ( -0.459 0.000 -1.337) 1.413 1.713 ( -7.642 0.000 8.331) 11.305 1.860 ( -4.185 0.000 -5.769) 7.128 2.260 ( 2.144 -0.000 4.404) 4.898 2.318 ( 6.451 -0.000 -1.009) 6.529 2.607 ( -0.137 0.000 2.761) 2.764 2.691 ( 6.762 -0.000 -5.627) 8.797 2.733 ( 2.871 -0.000 -3.567) 4.579 2.742 ( 2.299 -0.000 -4.485) 5.040 3.084 ( 0.901 -0.000 0.005) 0.901 3.094 ( 1.504 -0.000 -0.976) 1.793 3.694 ( -2.735 0.000 4.761) 5.490 3.762 ( -1.297 0.000 -2.174) 2.532 3.975 ( 0.490 -0.000 2.368) 2.418 4.022 ( -0.150 0.000 -1.838) 1.844 4.818 ( -3.339 0.000 3.973) 5.190 4.891 ( -2.936 0.000 -3.298) 4.415 8.390 ( -11.384 0.000 24.607) 27.112 8.749 ( -15.262 0.000 -12.331) 19.621 9.095 ( 9.696 -0.000 34.815) 36.140 9.742 ( 13.683 -0.000 -31.416) 34.267 11.650 ( -22.187 0.000 13.968) 26.218 11.921 ( -22.818 0.000 -13.333) 26.428 13.195 ( -14.002 0.000 5.459) 15.029 13.281 ( -10.664 0.000 -4.387) 11.531 14.307 ( 16.527 -0.000 22.363) 27.807 14.498 ( 16.727 -0.000 -0.007) 16.727 15.535 ( 4.441 -0.000 8.784) 9.843 15.828 ( 4.331 -0.000 -18.625) 19.122======================= Grid point 372 (121/125) =======================q-point: (-0.56 0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.518 ( -7.715 0.251 6.401) 10.028 1.562 ( -5.900 1.505 7.261) 9.476 1.661 ( -2.412 -0.592 -5.673) 6.193 1.764 ( -4.953 0.941 -10.012) 11.209 2.323 ( 3.212 -2.708 9.161) 10.079 2.455 ( 6.210 -2.183 -3.309) 7.367 2.633 ( 2.417 -0.239 6.186) 6.646 2.776 ( 2.785 0.069 -7.455) 7.958 2.820 ( 6.383 0.072 -0.342) 6.393 2.883 ( 10.531 0.135 -6.811) 12.542 3.106 ( 2.101 0.588 1.397) 2.590 3.136 ( 3.561 0.230 -1.306) 3.800 3.633 ( -3.879 -0.087 6.444) 7.522 3.733 ( -1.899 -0.288 -3.789) 4.248 3.938 ( -4.143 0.873 1.244) 4.413 3.964 ( -5.398 0.834 -0.823) 5.523 4.756 ( -3.141 -0.500 4.037) 5.139 4.844 ( -2.098 -0.618 -4.754) 5.233 8.185 ( -10.078 -0.101 21.381) 23.637 8.471 ( -13.750 -0.062 -8.257) 16.039 9.258 ( 7.660 0.638 37.920) 38.691 9.971 ( 10.859 1.251 -35.023) 36.689 11.200 ( -23.598 0.049 11.230) 26.134 11.436 ( -26.229 0.019 -12.773) 29.174 12.998 ( -7.564 -0.153 6.577) 10.025 13.112 ( -7.360 -0.092 -5.566) 9.228 14.591 ( 12.199 -3.144 25.568) 28.503 14.788 ( 13.072 -0.887 1.451) 13.182 15.620 ( 4.396 0.549 7.092) 8.361 15.917 ( 4.749 0.010 -20.206) 20.757======================= Grid point 373 (122/125) =======================q-point: (-0.44 0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -6.695 -0.071 11.580) 13.376 1.459 ( -2.816 3.441 9.444) 10.439 1.611 ( -2.886 -0.538 -11.775) 12.135 1.681 ( -2.349 1.863 -12.080) 12.447 2.411 ( 2.182 -4.723 10.921) 12.097 2.572 ( 3.303 -3.844 -5.284) 7.322 2.682 ( 2.107 -0.242 7.412) 7.710 2.823 ( 2.045 0.075 -6.811) 7.112 2.939 ( 4.980 0.809 1.135) 5.172 3.021 ( 3.629 1.114 -7.100) 8.052 3.180 ( 7.396 1.155 5.316) 9.181 3.266 ( 10.747 1.194 -2.742) 11.156 3.537 ( -6.533 0.736 8.361) 10.637 3.687 ( -4.059 0.225 -6.707) 7.843 3.819 ( -6.479 0.039 0.601) 6.507 3.842 ( -5.727 -1.050 -1.162) 5.938 4.718 ( -1.533 -1.144 4.507) 4.896 4.826 ( -0.804 -1.216 -6.125) 6.296 8.027 ( -6.273 -0.102 18.752) 19.774 8.255 ( -8.523 -0.072 -5.141) 9.954 9.366 ( 4.521 1.409 39.897) 40.177 10.121 ( 6.585 2.804 -37.108) 37.792 10.822 ( -15.128 0.089 8.471) 17.339 11.012 ( -16.978 0.015 -10.987) 20.223 12.895 ( -3.675 -0.057 6.027) 7.059 13.005 ( -3.967 -0.011 -5.472) 6.759 14.820 ( 7.015 -7.799 26.116) 28.144 14.993 ( 7.069 -1.984 3.428) 8.103 15.680 ( 2.534 1.156 6.397) 6.977 15.996 ( 3.126 -0.378 -21.934) 22.159======================= Grid point 374 (123/125) =======================q-point: (-0.33 0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.304 ( 0.000 -0.040 14.217) 14.217 1.397 ( -0.000 4.534 11.267) 12.145 1.584 ( 0.000 -0.492 -14.355) 14.363 1.641 ( -0.000 2.565 -13.126) 13.374 2.477 ( 0.000 -5.662 11.327) 12.663 2.643 ( 0.000 -5.184 -5.632) 7.655 2.705 ( 0.000 -0.224 7.371) 7.375 2.842 ( -0.000 0.112 -6.636) 6.637 2.972 ( -0.000 1.394 0.626) 1.528 3.036 ( -0.000 1.741 -5.571) 5.837 3.308 ( -0.000 4.737 7.864) 9.180 3.380 ( -0.000 0.197 10.564) 10.566 3.423 ( -0.000 3.781 -3.183) 4.942 3.585 ( -0.000 0.075 -10.258) 10.258 3.773 ( 0.000 -2.503 1.073) 2.723 3.812 ( 0.000 -3.935 -2.333) 4.575 4.716 ( 0.000 -1.589 4.726) 4.986 4.831 ( 0.000 -1.565 -6.567) 6.751 7.966 ( 0.000 -0.085 17.723) 17.723 8.173 ( 0.000 -0.086 -4.014) 4.015 9.395 ( -0.000 2.031 40.168) 40.220 10.157 ( -0.000 4.082 -37.706) 37.926 10.670 ( -0.000 0.053 7.943) 7.943 10.845 ( -0.000 0.034 -10.160) 10.160 12.859 ( -0.000 0.081 5.703) 5.703 12.966 ( -0.000 0.090 -5.358) 5.359 14.974 ( 0.000 -11.154 22.585) 25.189 15.081 ( 0.000 -2.587 5.751) 6.307 15.693 ( -0.000 1.216 7.142) 7.244 16.034 ( 0.000 -1.179 -22.644) 22.675======================= Grid point 381 (124/125) =======================q-point: (-0.56 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -6.712 0.000 11.319) 13.160 1.492 ( -2.476 0.000 8.287) 8.649 1.606 ( -2.724 0.000 -11.777) 12.088 1.699 ( -2.292 0.000 -11.731) 11.953 2.367 ( 2.343 -0.000 11.423) 11.661 2.538 ( 3.385 -0.000 -5.727) 6.652 2.680 ( 2.181 -0.000 7.660) 7.964 2.823 ( 2.044 -0.000 -6.865) 7.163 2.947 ( 5.284 -0.000 1.021) 5.382 3.031 ( 3.867 -0.000 -7.545) 8.478 3.190 ( 7.544 -0.000 5.142) 9.130 3.276 ( 11.563 -0.000 -3.119) 11.976 3.543 ( -6.104 0.000 8.549) 10.504 3.688 ( -3.211 0.000 -6.198) 6.981 3.820 ( -7.847 0.000 0.192) 7.850 3.833 ( -7.419 0.000 -0.492) 7.435 4.708 ( -1.576 0.000 4.433) 4.705 4.815 ( -0.782 0.000 -6.142) 6.191 8.026 ( -6.238 0.000 18.772) 19.781 8.255 ( -8.514 0.000 -5.150) 9.950 9.379 ( 4.594 -0.000 40.441) 40.701 10.146 ( 6.753 -0.000 -37.852) 38.450 10.822 ( -15.143 0.000 8.391) 17.312 11.012 ( -16.974 0.000 -10.963) 20.207 12.894 ( -3.572 0.000 6.041) 7.018 13.005 ( -3.900 0.000 -5.493) 6.736 14.750 ( 6.304 -0.000 29.243) 29.915 14.974 ( 6.909 -0.000 1.753) 7.128 15.691 ( 2.627 -0.000 5.770) 6.340 15.993 ( 3.014 -0.000 -21.730) 21.938======================= Grid point 383 (125/125) =======================q-point: (-0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 0.000 -0.014 13.735) 13.735 1.460 ( -0.000 2.212 8.994) 9.262 1.578 ( 0.000 -0.201 -14.209) 14.210 1.674 ( -0.000 1.067 -12.332) 12.378 2.401 ( 0.000 -2.547 11.916) 12.185 2.579 ( 0.000 -1.995 -6.115) 6.432 2.702 ( 0.000 -0.082 7.699) 7.700 2.844 ( -0.000 0.042 -6.733) 6.733 2.990 ( -0.000 0.578 0.236) 0.625 3.058 ( -0.000 0.714 -6.507) 6.546 3.369 ( -0.000 2.059 7.461) 7.740 3.382 ( -0.000 0.077 10.445) 10.445 3.468 ( -0.000 1.320 -2.056) 2.444 3.586 ( -0.000 0.030 -10.218) 10.218 3.741 ( 0.000 -1.001 0.087) 1.004 3.760 ( 0.000 -1.781 -1.164) 2.127 4.696 ( 0.000 -0.623 4.674) 4.715 4.811 ( 0.000 -0.632 -6.647) 6.677 7.965 ( 0.000 -0.033 17.731) 17.731 8.171 ( 0.000 -0.034 -4.001) 4.001 9.421 ( -0.000 0.788 41.288) 41.296 10.208 ( -0.000 1.604 -39.284) 39.316 10.671 ( -0.000 0.021 7.930) 7.930 10.845 ( -0.000 0.013 -10.148) 10.148 12.860 ( -0.000 0.032 5.718) 5.718 12.967 ( -0.000 0.035 -5.356) 5.356 14.830 ( 0.000 -4.602 29.513) 29.870 15.045 ( 0.000 -1.244 2.484) 2.778 15.713 ( -0.000 0.750 5.510) 5.561 16.023 ( 0.000 -0.169 -22.482) 22.483=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21870 10.0 540.949 409.957 670.521 0.000 0.000 -0.000 3/21870 20.0 135.921 66.819 197.800 0.000 0.000 -0.000 3/21870 30.0 53.313 22.388 80.540 0.000 0.000 -0.000 3/21870 40.0 31.121 12.023 48.016 0.000 0.000 -0.000 3/21870 50.0 21.880 8.103 34.320 0.000 0.000 -0.000 3/21870 60.0 16.939 6.131 27.006 0.000 0.000 -0.000 3/21870 70.0 13.878 4.954 22.504 0.000 0.000 -0.000 3/21870 80.0 11.794 4.171 19.450 0.000 0.000 -0.000 3/21870 90.0 10.283 3.612 17.227 0.000 0.000 -0.000 3/21870 100.0 9.134 3.193 15.520 0.000 0.000 -0.000 3/21870 110.0 8.230 2.867 14.158 0.000 0.000 -0.000 3/21870 120.0 7.499 2.606 13.038 0.000 0.000 -0.000 3/21870 130.0 6.895 2.393 12.097 0.000 0.000 -0.000 3/21870 140.0 6.387 2.215 11.292 0.000 0.000 -0.000 3/21870 150.0 5.954 2.063 10.594 0.000 0.000 -0.000 3/21870 160.0 5.578 1.933 9.982 0.000 0.000 -0.000 3/21870 170.0 5.250 1.820 9.439 0.000 0.000 -0.000 3/21870 180.0 4.959 1.720 8.955 0.000 0.000 -0.000 3/21870 190.0 4.701 1.631 8.519 0.000 0.000 -0.000 3/21870 200.0 4.469 1.552 8.125 0.000 0.000 -0.000 3/21870 210.0 4.260 1.480 7.766 0.000 0.000 -0.000 3/21870 220.0 4.070 1.415 7.438 0.000 0.000 -0.000 3/21870 230.0 3.897 1.356 7.137 0.000 0.000 -0.000 3/21870 240.0 3.738 1.302 6.860 0.000 0.000 -0.000 3/21870 250.0 3.592 1.252 6.603 0.000 0.000 -0.000 3/21870 260.0 3.457 1.206 6.365 0.000 0.000 -0.000 3/21870 270.0 3.332 1.163 6.144 0.000 0.000 -0.000 3/21870 280.0 3.216 1.123 5.937 0.000 0.000 -0.000 3/21870 290.0 3.108 1.086 5.744 0.000 0.000 -0.000 3/21870 300.0 3.007 1.052 5.563 0.000 0.000 -0.000 3/21870 310.0 2.912 1.019 5.393 0.000 0.000 -0.000 3/21870 320.0 2.823 0.988 5.233 0.000 0.000 -0.000 3/21870 330.0 2.739 0.960 5.082 0.000 0.000 -0.000 3/21870 340.0 2.661 0.933 4.940 0.000 0.000 -0.000 3/21870 350.0 2.586 0.907 4.805 0.000 0.000 -0.000 3/21870 360.0 2.516 0.883 4.677 0.000 0.000 -0.000 3/21870 370.0 2.449 0.860 4.556 0.000 0.000 -0.000 3/21870 380.0 2.386 0.838 4.441 0.000 0.000 -0.000 3/21870 390.0 2.326 0.817 4.332 0.000 0.000 -0.000 3/21870 400.0 2.269 0.797 4.228 0.000 0.000 -0.000 3/21870 410.0 2.215 0.779 4.129 0.000 0.000 -0.000 3/21870 420.0 2.163 0.761 4.034 0.000 0.000 -0.000 3/21870 430.0 2.114 0.744 3.943 0.000 0.000 -0.000 3/21870 440.0 2.067 0.727 3.857 0.000 0.000 -0.000 3/21870 450.0 2.022 0.711 3.774 0.000 0.000 -0.000 3/21870 460.0 1.978 0.696 3.694 0.000 0.000 -0.000 3/21870 470.0 1.937 0.682 3.618 0.000 0.000 -0.000 3/21870 480.0 1.897 0.668 3.545 0.000 0.000 -0.000 3/21870 490.0 1.859 0.655 3.475 0.000 0.000 -0.000 3/21870 500.0 1.822 0.642 3.407 0.000 0.000 -0.000 3/21870 510.0 1.787 0.630 3.342 0.000 0.000 -0.000 3/21870 520.0 1.753 0.618 3.279 0.000 0.000 -0.000 3/21870 530.0 1.721 0.607 3.219 0.000 0.000 -0.000 3/21870 540.0 1.689 0.596 3.161 0.000 0.000 -0.000 3/21870 550.0 1.659 0.585 3.105 0.000 0.000 -0.000 3/21870 560.0 1.630 0.575 3.051 0.000 0.000 -0.000 3/21870 570.0 1.602 0.565 2.998 0.000 0.000 -0.000 3/21870 580.0 1.574 0.556 2.948 0.000 0.000 -0.000 3/21870 590.0 1.548 0.546 2.899 0.000 0.000 -0.000 3/21870 600.0 1.522 0.537 2.852 0.000 0.000 -0.000 3/21870 610.0 1.498 0.529 2.806 0.000 0.000 -0.000 3/21870 620.0 1.474 0.520 2.762 0.000 0.000 -0.000 3/21870 630.0 1.451 0.512 2.719 0.000 0.000 -0.000 3/21870 640.0 1.428 0.504 2.677 0.000 0.000 -0.000 3/21870 650.0 1.407 0.497 2.637 0.000 0.000 -0.000 3/21870 660.0 1.386 0.489 2.597 0.000 0.000 -0.000 3/21870 670.0 1.365 0.482 2.559 0.000 0.000 -0.000 3/21870 680.0 1.345 0.475 2.522 0.000 0.000 -0.000 3/21870 690.0 1.326 0.469 2.486 0.000 0.000 -0.000 3/21870 700.0 1.307 0.462 2.451 0.000 0.000 -0.000 3/21870 710.0 1.289 0.456 2.417 0.000 0.000 -0.000 3/21870 720.0 1.271 0.449 2.384 0.000 0.000 -0.000 3/21870 730.0 1.254 0.443 2.352 0.000 0.000 -0.000 3/21870 740.0 1.237 0.437 2.321 0.000 0.000 -0.000 3/21870 750.0 1.221 0.432 2.290 0.000 0.000 -0.000 3/21870 760.0 1.205 0.426 2.261 0.000 0.000 -0.000 3/21870 770.0 1.189 0.421 2.232 0.000 0.000 -0.000 3/21870 780.0 1.174 0.415 2.204 0.000 0.000 -0.000 3/21870 790.0 1.160 0.410 2.176 0.000 0.000 -0.000 3/21870 800.0 1.145 0.405 2.149 0.000 0.000 -0.000 3/21870 810.0 1.131 0.400 2.123 0.000 0.000 -0.000 3/21870 820.0 1.117 0.395 2.098 0.000 0.000 -0.000 3/21870 830.0 1.104 0.391 2.073 0.000 0.000 -0.000 3/21870 840.0 1.091 0.386 2.048 0.000 0.000 -0.000 3/21870 850.0 1.078 0.382 2.024 0.000 0.000 -0.000 3/21870 860.0 1.066 0.377 2.001 0.000 0.000 -0.000 3/21870 870.0 1.054 0.373 1.978 0.000 0.000 -0.000 3/21870 880.0 1.042 0.369 1.956 0.000 0.000 -0.000 3/21870 890.0 1.030 0.365 1.935 0.000 0.000 -0.000 3/21870 900.0 1.019 0.361 1.913 0.000 0.000 -0.000 3/21870 910.0 1.008 0.357 1.892 0.000 0.000 -0.000 3/21870 920.0 0.997 0.353 1.872 0.000 0.000 -0.000 3/21870 930.0 0.986 0.349 1.852 0.000 0.000 -0.000 3/21870 940.0 0.976 0.345 1.833 0.000 0.000 -0.000 3/21870 950.0 0.965 0.342 1.814 0.000 0.000 -0.000 3/21870 960.0 0.956 0.338 1.795 0.000 0.000 -0.000 3/21870 970.0 0.946 0.335 1.777 0.000 0.000 -0.000 3/21870 980.0 0.936 0.331 1.759 0.000 0.000 -0.000 3/21870 990.0 0.927 0.328 1.741 0.000 0.000 -0.000 3/21870 1000.0 0.918 0.325 1.724 0.000 0.000 -0.000 3/21870Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:54:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|