# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6e6a7962-42ea-4344-9318-920142e43ec9/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 K2MgF4 / I4/mmm (139) / materials id 31212](https://mdr.nims.go.jp/datasets/7be75a71-077d-48ec-be71-02394bb25119) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:03:04]-------------------------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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a -1.992762075000000 1.992762075000000 6.614273590000000 b 1.992762075000000 -1.992762075000000 6.614273590000000 c 1.992762075000000 1.992762075000000 -6.614273590000000Atomic positions (fractional): *1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 *3 F 0.15177323328139 0.15177323328139 0.00000000000000 18.998 4 F 0.84822676671861 0.84822676671861 0.00000000000000 18.998 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *6 K 0.35226622644631 0.35226622644631 0.00000000000000 39.098 7 K 0.64773377355369 0.64773377355369 0.00000000000000 39.098-------------------------------- unit cell ---------------------------------Lattice vectors: a 3.985524150000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.985524150000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228547180000000Atomic positions (fractional): *1 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 2 *3 F 0.00000000000000 0.00000000000000 0.15177323328139 18.998 > 3 4 F 0.50000000000000 0.50000000000000 0.34822676671861 18.998 > 4 5 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 6 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 7 F 0.50000000000000 0.50000000000000 0.65177323328139 18.998 > 3 8 F 0.00000000000000 0.00000000000000 0.84822676671861 18.998 > 4 *9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 *11 K 0.00000000000000 0.00000000000000 0.35226622644631 39.098 > 6 12 K 0.50000000000000 0.50000000000000 0.14773377355369 39.098 > 7 13 K 0.50000000000000 0.50000000000000 0.85226622644631 39.098 > 6 14 K 0.00000000000000 0.00000000000000 0.64773377355369 39.098 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 11.956572449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.956572449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228547180000000Atomic positions (fractional): *1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 2 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 2 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 2 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 2 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 2 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 2 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 2 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 2 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 2 *19 F 0.00000000000000 0.00000000000000 0.15177323328139 18.998 > 3 20 F 0.33333333333333 0.00000000000000 0.15177323328139 18.998 > 3 21 F 0.66666666666667 0.00000000000000 0.15177323328139 18.998 > 3 22 F 0.00000000000000 0.33333333333333 0.15177323328139 18.998 > 3 23 F 0.33333333333333 0.33333333333333 0.15177323328139 18.998 > 3 24 F 0.66666666666667 0.33333333333333 0.15177323328139 18.998 > 3 25 F 0.00000000000000 0.66666666666667 0.15177323328139 18.998 > 3 26 F 0.33333333333333 0.66666666666667 0.15177323328139 18.998 > 3 27 F 0.66666666666667 0.66666666666667 0.15177323328139 18.998 > 3 28 F 0.16666666666667 0.16666666666667 0.34822676671861 18.998 > 4 29 F 0.50000000000000 0.16666666666667 0.34822676671861 18.998 > 4 30 F 0.83333333333333 0.16666666666667 0.34822676671861 18.998 > 4 31 F 0.16666666666667 0.50000000000000 0.34822676671861 18.998 > 4 32 F 0.50000000000000 0.50000000000000 0.34822676671861 18.998 > 4 33 F 0.83333333333333 0.50000000000000 0.34822676671861 18.998 > 4 34 F 0.16666666666667 0.83333333333333 0.34822676671861 18.998 > 4 35 F 0.50000000000000 0.83333333333333 0.34822676671861 18.998 > 4 36 F 0.83333333333333 0.83333333333333 0.34822676671861 18.998 > 4 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 2 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 2 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 2 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 2 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 2 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 2 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 2 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 2 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 2 55 F 0.16666666666667 0.16666666666667 0.65177323328139 18.998 > 3 56 F 0.50000000000000 0.16666666666667 0.65177323328139 18.998 > 3 57 F 0.83333333333333 0.16666666666667 0.65177323328139 18.998 > 3 58 F 0.16666666666667 0.50000000000000 0.65177323328139 18.998 > 3 59 F 0.50000000000000 0.50000000000000 0.65177323328139 18.998 > 3 60 F 0.83333333333333 0.50000000000000 0.65177323328139 18.998 > 3 61 F 0.16666666666667 0.83333333333333 0.65177323328139 18.998 > 3 62 F 0.50000000000000 0.83333333333333 0.65177323328139 18.998 > 3 63 F 0.83333333333333 0.83333333333333 0.65177323328139 18.998 > 3 64 F 0.00000000000000 0.00000000000000 0.84822676671861 18.998 > 4 65 F 0.33333333333333 0.00000000000000 0.84822676671861 18.998 > 4 66 F 0.66666666666667 0.00000000000000 0.84822676671861 18.998 > 4 67 F 0.00000000000000 0.33333333333333 0.84822676671861 18.998 > 4 68 F 0.33333333333333 0.33333333333333 0.84822676671861 18.998 > 4 69 F 0.66666666666667 0.33333333333333 0.84822676671861 18.998 > 4 70 F 0.00000000000000 0.66666666666667 0.84822676671861 18.998 > 4 71 F 0.33333333333333 0.66666666666667 0.84822676671861 18.998 > 4 72 F 0.66666666666667 0.66666666666667 0.84822676671861 18.998 > 4 *73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 5 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 5 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 5 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 5 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 5 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 5 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 5 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 5 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 5 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 5 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 5 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 5 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 5 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 5 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 5 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 5 *91 K 0.00000000000000 0.00000000000000 0.35226622644631 39.098 > 6 92 K 0.33333333333333 0.00000000000000 0.35226622644631 39.098 > 6 93 K 0.66666666666667 0.00000000000000 0.35226622644631 39.098 > 6 94 K 0.00000000000000 0.33333333333333 0.35226622644631 39.098 > 6 95 K 0.33333333333333 0.33333333333333 0.35226622644631 39.098 > 6 96 K 0.66666666666667 0.33333333333333 0.35226622644631 39.098 > 6 97 K 0.00000000000000 0.66666666666667 0.35226622644631 39.098 > 6 98 K 0.33333333333333 0.66666666666667 0.35226622644631 39.098 > 6 99 K 0.66666666666667 0.66666666666667 0.35226622644631 39.098 > 6 100 K 0.16666666666667 0.16666666666667 0.14773377355369 39.098 > 7 101 K 0.50000000000000 0.16666666666667 0.14773377355369 39.098 > 7 102 K 0.83333333333333 0.16666666666667 0.14773377355369 39.098 > 7 103 K 0.16666666666667 0.50000000000000 0.14773377355369 39.098 > 7 104 K 0.50000000000000 0.50000000000000 0.14773377355369 39.098 > 7 105 K 0.83333333333333 0.50000000000000 0.14773377355369 39.098 > 7 106 K 0.16666666666667 0.83333333333333 0.14773377355369 39.098 > 7 107 K 0.50000000000000 0.83333333333333 0.14773377355369 39.098 > 7 108 K 0.83333333333333 0.83333333333333 0.14773377355369 39.098 > 7 109 K 0.16666666666667 0.16666666666667 0.85226622644631 39.098 > 6 110 K 0.50000000000000 0.16666666666667 0.85226622644631 39.098 > 6 111 K 0.83333333333333 0.16666666666667 0.85226622644631 39.098 > 6 112 K 0.16666666666667 0.50000000000000 0.85226622644631 39.098 > 6 113 K 0.50000000000000 0.50000000000000 0.85226622644631 39.098 > 6 114 K 0.83333333333333 0.50000000000000 0.85226622644631 39.098 > 6 115 K 0.16666666666667 0.83333333333333 0.85226622644631 39.098 > 6 116 K 0.50000000000000 0.83333333333333 0.85226622644631 39.098 > 6 117 K 0.83333333333333 0.83333333333333 0.85226622644631 39.098 > 6 118 K 0.00000000000000 0.00000000000000 0.64773377355369 39.098 > 7 119 K 0.33333333333333 0.00000000000000 0.64773377355369 39.098 > 7 120 K 0.66666666666667 0.00000000000000 0.64773377355369 39.098 > 7 121 K 0.00000000000000 0.33333333333333 0.64773377355369 39.098 > 7 122 K 0.33333333333333 0.33333333333333 0.64773377355369 39.098 > 7 123 K 0.66666666666667 0.33333333333333 0.64773377355369 39.098 > 7 124 K 0.00000000000000 0.66666666666667 0.64773377355369 39.098 > 7 125 K 0.33333333333333 0.66666666666667 0.64773377355369 39.098 > 7 126 K 0.66666666666667 0.66666666666667 0.64773377355369 39.098 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.0394849 0.0000000 0.0000000 0.0000000 2.0394849 0.0000000 0.0000000 0.0000000 2.0303808-------------------------- Born effective charges -------------------------- 1 F -1.2741355 0.0000000 0.0000000 0.0000000 -0.9675109 0.0000000 0.0000000 0.0000000 -0.9199557 2 F -0.9675109 0.0000000 0.0000000 0.0000000 -1.2741355 0.0000000 0.0000000 0.0000000 -0.9199557 3 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 4 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 5 Mg 1.9851205 0.0000000 0.0000000 0.0000000 1.9851205 0.0000000 0.0000000 0.0000000 1.8750388 6 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772 7 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772----------------------------------------------------------------------------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: 378/378Permutation basis: 5061/5061Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 352Number of blocks in projector: 358Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 144Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 92Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 34Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (352, 343), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (34, 34), data: True|-- (80, 80), data: True|-- (92, 88), data: True|-- (144, 139), data: True-----Solver_atoms: 1 -- 126 / 126Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.270Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.283--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378Permutation basis: 5061/5061Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 352Number of blocks in projector: 358Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 144Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 92Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 34Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (352, 343), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (34, 34), data: True|-- (80, 80), data: True|-- (92, 88), data: True|-- (144, 139), 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 09:03:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:03:10]-------------------------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): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -1.992762075000000 1.992762075000000 6.614273590000000 b 1.992762075000000 -1.992762075000000 6.614273590000000 c 1.992762075000000 1.992762075000000 -6.614273590000000Atomic positions (fractional): 1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.15177323328139 0.15177323328139 0.00000000000000 18.998 4 F 0.84822676671861 0.84822676671861 0.00000000000000 18.998 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 K 0.35226622644631 0.35226622644631 0.00000000000000 39.098 7 K 0.64773377355369 0.64773377355369 0.00000000000000 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 11.956572449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.956572449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228547180000000Atomic positions (fractional): 1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 10 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 10 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 10 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 10 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 10 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 10 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 10 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 10 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.15177323328139 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.15177323328139 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.15177323328139 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.15177323328139 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.15177323328139 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.15177323328139 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.15177323328139 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.15177323328139 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.15177323328139 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.34822676671861 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.34822676671861 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.34822676671861 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.34822676671861 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.34822676671861 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.34822676671861 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.34822676671861 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.34822676671861 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.34822676671861 18.998 > 28 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 10 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 10 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 10 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 10 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 10 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 10 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 10 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 10 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.65177323328139 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.65177323328139 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.65177323328139 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.65177323328139 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.65177323328139 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.65177323328139 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.65177323328139 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.65177323328139 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.65177323328139 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.84822676671861 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.84822676671861 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.84822676671861 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.84822676671861 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.84822676671861 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.84822676671861 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.84822676671861 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.84822676671861 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.84822676671861 18.998 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 K 0.00000000000000 0.00000000000000 0.35226622644631 39.098 > 91 92 K 0.33333333333333 0.00000000000000 0.35226622644631 39.098 > 91 93 K 0.66666666666667 0.00000000000000 0.35226622644631 39.098 > 91 94 K 0.00000000000000 0.33333333333333 0.35226622644631 39.098 > 91 95 K 0.33333333333333 0.33333333333333 0.35226622644631 39.098 > 91 96 K 0.66666666666667 0.33333333333333 0.35226622644631 39.098 > 91 97 K 0.00000000000000 0.66666666666667 0.35226622644631 39.098 > 91 98 K 0.33333333333333 0.66666666666667 0.35226622644631 39.098 > 91 99 K 0.66666666666667 0.66666666666667 0.35226622644631 39.098 > 91 100 K 0.16666666666667 0.16666666666667 0.14773377355369 39.098 > 100 101 K 0.50000000000000 0.16666666666667 0.14773377355369 39.098 > 100 102 K 0.83333333333333 0.16666666666667 0.14773377355369 39.098 > 100 103 K 0.16666666666667 0.50000000000000 0.14773377355369 39.098 > 100 104 K 0.50000000000000 0.50000000000000 0.14773377355369 39.098 > 100 105 K 0.83333333333333 0.50000000000000 0.14773377355369 39.098 > 100 106 K 0.16666666666667 0.83333333333333 0.14773377355369 39.098 > 100 107 K 0.50000000000000 0.83333333333333 0.14773377355369 39.098 > 100 108 K 0.83333333333333 0.83333333333333 0.14773377355369 39.098 > 100 109 K 0.16666666666667 0.16666666666667 0.85226622644631 39.098 > 91 110 K 0.50000000000000 0.16666666666667 0.85226622644631 39.098 > 91 111 K 0.83333333333333 0.16666666666667 0.85226622644631 39.098 > 91 112 K 0.16666666666667 0.50000000000000 0.85226622644631 39.098 > 91 113 K 0.50000000000000 0.50000000000000 0.85226622644631 39.098 > 91 114 K 0.83333333333333 0.50000000000000 0.85226622644631 39.098 > 91 115 K 0.16666666666667 0.83333333333333 0.85226622644631 39.098 > 91 116 K 0.50000000000000 0.83333333333333 0.85226622644631 39.098 > 91 117 K 0.83333333333333 0.83333333333333 0.85226622644631 39.098 > 91 118 K 0.00000000000000 0.00000000000000 0.64773377355369 39.098 > 100 119 K 0.33333333333333 0.00000000000000 0.64773377355369 39.098 > 100 120 K 0.66666666666667 0.00000000000000 0.64773377355369 39.098 > 100 121 K 0.00000000000000 0.33333333333333 0.64773377355369 39.098 > 100 122 K 0.33333333333333 0.33333333333333 0.64773377355369 39.098 > 100 123 K 0.66666666666667 0.33333333333333 0.64773377355369 39.098 > 100 124 K 0.00000000000000 0.66666666666667 0.64773377355369 39.098 > 100 125 K 0.33333333333333 0.66666666666667 0.64773377355369 39.098 > 100 126 K 0.66666666666667 0.66666666666667 0.64773377355369 39.098 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.0394849 0.0000000 0.0000000 0.0000000 2.0394849 0.0000000 0.0000000 0.0000000 2.0303808-------------------------- Born effective charges -------------------------- 1 F -1.2741355 0.0000000 0.0000000 0.0000000 -0.9675109 0.0000000 0.0000000 0.0000000 -0.9199557 2 F -0.9675109 0.0000000 0.0000000 0.0000000 -1.2741355 0.0000000 0.0000000 0.0000000 -0.9199557 3 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 4 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 5 Mg 1.9851205 0.0000000 0.0000000 0.0000000 1.9851205 0.0000000 0.0000000 0.0000000 1.8750388 6 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772 7 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772----------------------------------------------------------------------------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[ 19, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 91, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): 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 09:03:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:03:18]-------------------------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): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -1.992762075000000 1.992762075000000 6.614273590000000 b 1.992762075000000 -1.992762075000000 6.614273590000000 c 1.992762075000000 1.992762075000000 -6.614273590000000Atomic positions (fractional): 1 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 2 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 3 F 0.15177323328139 0.15177323328139 0.00000000000000 18.998 4 F 0.84822676671861 0.84822676671861 0.00000000000000 18.998 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 K 0.35226622644631 0.35226622644631 0.00000000000000 39.098 7 K 0.64773377355369 0.64773377355369 0.00000000000000 39.098-------------------------------- supercell ---------------------------------Lattice vectors: a 11.956572449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.956572449999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.228547180000000Atomic positions (fractional): 1 F 0.16666666666667 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.00000000000000 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.33333333333333 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.33333333333333 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.33333333333333 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.66666666666667 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.66666666666667 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.66666666666667 0.00000000000000 18.998 > 1 10 F 0.00000000000000 0.16666666666667 0.00000000000000 18.998 > 10 11 F 0.33333333333333 0.16666666666667 0.00000000000000 18.998 > 10 12 F 0.66666666666667 0.16666666666667 0.00000000000000 18.998 > 10 13 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 10 14 F 0.33333333333333 0.50000000000000 0.00000000000000 18.998 > 10 15 F 0.66666666666667 0.50000000000000 0.00000000000000 18.998 > 10 16 F 0.00000000000000 0.83333333333333 0.00000000000000 18.998 > 10 17 F 0.33333333333333 0.83333333333333 0.00000000000000 18.998 > 10 18 F 0.66666666666667 0.83333333333333 0.00000000000000 18.998 > 10 19 F 0.00000000000000 0.00000000000000 0.15177323328139 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.15177323328139 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.15177323328139 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.15177323328139 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.15177323328139 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.15177323328139 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.15177323328139 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.15177323328139 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.15177323328139 18.998 > 19 28 F 0.16666666666667 0.16666666666667 0.34822676671861 18.998 > 28 29 F 0.50000000000000 0.16666666666667 0.34822676671861 18.998 > 28 30 F 0.83333333333333 0.16666666666667 0.34822676671861 18.998 > 28 31 F 0.16666666666667 0.50000000000000 0.34822676671861 18.998 > 28 32 F 0.50000000000000 0.50000000000000 0.34822676671861 18.998 > 28 33 F 0.83333333333333 0.50000000000000 0.34822676671861 18.998 > 28 34 F 0.16666666666667 0.83333333333333 0.34822676671861 18.998 > 28 35 F 0.50000000000000 0.83333333333333 0.34822676671861 18.998 > 28 36 F 0.83333333333333 0.83333333333333 0.34822676671861 18.998 > 28 37 F 0.00000000000000 0.16666666666667 0.50000000000000 18.998 > 1 38 F 0.33333333333333 0.16666666666667 0.50000000000000 18.998 > 1 39 F 0.66666666666667 0.16666666666667 0.50000000000000 18.998 > 1 40 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 1 41 F 0.33333333333333 0.50000000000000 0.50000000000000 18.998 > 1 42 F 0.66666666666667 0.50000000000000 0.50000000000000 18.998 > 1 43 F 0.00000000000000 0.83333333333333 0.50000000000000 18.998 > 1 44 F 0.33333333333333 0.83333333333333 0.50000000000000 18.998 > 1 45 F 0.66666666666667 0.83333333333333 0.50000000000000 18.998 > 1 46 F 0.16666666666667 0.00000000000000 0.50000000000000 18.998 > 10 47 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 10 48 F 0.83333333333333 0.00000000000000 0.50000000000000 18.998 > 10 49 F 0.16666666666667 0.33333333333333 0.50000000000000 18.998 > 10 50 F 0.50000000000000 0.33333333333333 0.50000000000000 18.998 > 10 51 F 0.83333333333333 0.33333333333333 0.50000000000000 18.998 > 10 52 F 0.16666666666667 0.66666666666667 0.50000000000000 18.998 > 10 53 F 0.50000000000000 0.66666666666667 0.50000000000000 18.998 > 10 54 F 0.83333333333333 0.66666666666667 0.50000000000000 18.998 > 10 55 F 0.16666666666667 0.16666666666667 0.65177323328139 18.998 > 19 56 F 0.50000000000000 0.16666666666667 0.65177323328139 18.998 > 19 57 F 0.83333333333333 0.16666666666667 0.65177323328139 18.998 > 19 58 F 0.16666666666667 0.50000000000000 0.65177323328139 18.998 > 19 59 F 0.50000000000000 0.50000000000000 0.65177323328139 18.998 > 19 60 F 0.83333333333333 0.50000000000000 0.65177323328139 18.998 > 19 61 F 0.16666666666667 0.83333333333333 0.65177323328139 18.998 > 19 62 F 0.50000000000000 0.83333333333333 0.65177323328139 18.998 > 19 63 F 0.83333333333333 0.83333333333333 0.65177323328139 18.998 > 19 64 F 0.00000000000000 0.00000000000000 0.84822676671861 18.998 > 28 65 F 0.33333333333333 0.00000000000000 0.84822676671861 18.998 > 28 66 F 0.66666666666667 0.00000000000000 0.84822676671861 18.998 > 28 67 F 0.00000000000000 0.33333333333333 0.84822676671861 18.998 > 28 68 F 0.33333333333333 0.33333333333333 0.84822676671861 18.998 > 28 69 F 0.66666666666667 0.33333333333333 0.84822676671861 18.998 > 28 70 F 0.00000000000000 0.66666666666667 0.84822676671861 18.998 > 28 71 F 0.33333333333333 0.66666666666667 0.84822676671861 18.998 > 28 72 F 0.66666666666667 0.66666666666667 0.84822676671861 18.998 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 K 0.00000000000000 0.00000000000000 0.35226622644631 39.098 > 91 92 K 0.33333333333333 0.00000000000000 0.35226622644631 39.098 > 91 93 K 0.66666666666667 0.00000000000000 0.35226622644631 39.098 > 91 94 K 0.00000000000000 0.33333333333333 0.35226622644631 39.098 > 91 95 K 0.33333333333333 0.33333333333333 0.35226622644631 39.098 > 91 96 K 0.66666666666667 0.33333333333333 0.35226622644631 39.098 > 91 97 K 0.00000000000000 0.66666666666667 0.35226622644631 39.098 > 91 98 K 0.33333333333333 0.66666666666667 0.35226622644631 39.098 > 91 99 K 0.66666666666667 0.66666666666667 0.35226622644631 39.098 > 91 100 K 0.16666666666667 0.16666666666667 0.14773377355369 39.098 > 100 101 K 0.50000000000000 0.16666666666667 0.14773377355369 39.098 > 100 102 K 0.83333333333333 0.16666666666667 0.14773377355369 39.098 > 100 103 K 0.16666666666667 0.50000000000000 0.14773377355369 39.098 > 100 104 K 0.50000000000000 0.50000000000000 0.14773377355369 39.098 > 100 105 K 0.83333333333333 0.50000000000000 0.14773377355369 39.098 > 100 106 K 0.16666666666667 0.83333333333333 0.14773377355369 39.098 > 100 107 K 0.50000000000000 0.83333333333333 0.14773377355369 39.098 > 100 108 K 0.83333333333333 0.83333333333333 0.14773377355369 39.098 > 100 109 K 0.16666666666667 0.16666666666667 0.85226622644631 39.098 > 91 110 K 0.50000000000000 0.16666666666667 0.85226622644631 39.098 > 91 111 K 0.83333333333333 0.16666666666667 0.85226622644631 39.098 > 91 112 K 0.16666666666667 0.50000000000000 0.85226622644631 39.098 > 91 113 K 0.50000000000000 0.50000000000000 0.85226622644631 39.098 > 91 114 K 0.83333333333333 0.50000000000000 0.85226622644631 39.098 > 91 115 K 0.16666666666667 0.83333333333333 0.85226622644631 39.098 > 91 116 K 0.50000000000000 0.83333333333333 0.85226622644631 39.098 > 91 117 K 0.83333333333333 0.83333333333333 0.85226622644631 39.098 > 91 118 K 0.00000000000000 0.00000000000000 0.64773377355369 39.098 > 100 119 K 0.33333333333333 0.00000000000000 0.64773377355369 39.098 > 100 120 K 0.66666666666667 0.00000000000000 0.64773377355369 39.098 > 100 121 K 0.00000000000000 0.33333333333333 0.64773377355369 39.098 > 100 122 K 0.33333333333333 0.33333333333333 0.64773377355369 39.098 > 100 123 K 0.66666666666667 0.33333333333333 0.64773377355369 39.098 > 100 124 K 0.00000000000000 0.66666666666667 0.64773377355369 39.098 > 100 125 K 0.33333333333333 0.66666666666667 0.64773377355369 39.098 > 100 126 K 0.66666666666667 0.66666666666667 0.64773377355369 39.098 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.0394849 0.0000000 0.0000000 0.0000000 2.0394849 0.0000000 0.0000000 0.0000000 2.0303808-------------------------- Born effective charges -------------------------- 1 F -1.2741355 0.0000000 0.0000000 0.0000000 -0.9675109 0.0000000 0.0000000 0.0000000 -0.9199557 2 F -0.9675109 0.0000000 0.0000000 0.0000000 -1.2741355 0.0000000 0.0000000 0.0000000 -0.9199557 3 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 4 F -1.0274598 0.0000000 0.0000000 0.0000000 -1.0274598 0.0000000 0.0000000 0.0000000 -1.2087408 5 Mg 1.9851205 0.0000000 0.0000000 0.0000000 1.9851205 0.0000000 0.0000000 0.0000000 1.8750388 6 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772 7 K 1.1557227 0.0000000 0.0000000 0.0000000 1.1557227 0.0000000 0.0000000 0.0000000 1.1911772----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)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 ... Generalized regular grid: [ 1 13 104 ]Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 4 4 0 ]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: 0.88, Number of G-points: 295, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/140) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 140Calculating 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 3.414 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 10.238 ( 0.000 0.000 0.000) 0.000 12.239 ( 0.000 0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/140) =======================q-point: ( 0.00 0.00 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.724 ( 18.851 18.851 0.000) 26.660 0.946 ( 23.655 23.655 0.000) 33.454 1.559 ( 38.322 38.322 0.000) 54.195 3.426 ( 0.566 0.566 0.000) 0.800 3.487 ( 3.659 3.659 0.000) 5.175 4.343 ( 3.851 3.851 0.000) 5.446 5.017 ( -10.468 -10.468 0.000) 14.803 5.057 ( -5.337 -5.337 0.000) 7.548 5.164 ( -7.154 -7.154 0.000) 10.117 5.168 ( -1.314 -1.314 0.000) 1.858 5.425 ( 7.296 7.296 0.000) 10.318 5.521 ( 7.381 7.381 0.000) 10.438 6.050 ( 8.480 8.480 0.000) 11.992 6.231 ( 10.769 10.769 0.000) 15.230 8.440 ( 5.591 5.591 0.000) 7.907 9.715 ( -3.565 -3.565 0.000) 5.042 9.880 ( -6.365 -6.365 0.000) 9.002 10.324 ( 3.281 3.281 0.000) 4.640 12.220 ( -0.878 -0.878 0.000) 1.242 14.185 ( -6.354 -6.354 0.000) 8.985 16.012 ( -0.793 -0.793 0.000) 1.122======================= Grid point 2 (3/140) =======================q-point: ( 0.00 0.00 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( 18.598 18.598 0.000) 26.301 1.802 ( 20.486 20.486 0.000) 28.971 2.878 ( 29.056 29.056 0.000) 41.091 3.455 ( 0.951 0.951 0.000) 1.344 3.679 ( 5.957 5.957 0.000) 8.424 4.521 ( 4.897 4.897 0.000) 6.925 4.593 ( -10.954 -10.954 0.000) 15.491 4.838 ( -6.167 -6.167 0.000) 8.722 4.843 ( -7.712 -7.712 0.000) 10.906 5.065 ( -4.423 -4.423 0.000) 6.255 5.831 ( 8.404 8.404 0.000) 11.885 5.870 ( 11.914 11.914 0.000) 16.849 6.386 ( 10.458 10.458 0.000) 14.789 6.667 ( 11.190 11.190 0.000) 15.825 8.783 ( 12.207 12.207 0.000) 17.263 9.506 ( -7.250 -7.250 0.000) 10.253 9.595 ( -7.985 -7.985 0.000) 11.292 10.480 ( 5.102 5.102 0.000) 7.215 12.183 ( -0.840 -0.840 0.000) 1.189 13.837 ( -11.322 -11.322 0.000) 16.011 15.941 ( -3.181 -3.181 0.000) 4.499======================= Grid point 3 (4/140) =======================q-point: ( 0.00 0.00 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.139 ( 16.781 16.781 0.000) 23.732 2.514 ( 16.213 16.213 0.000) 22.929 3.506 ( 1.760 1.760 0.000) 2.489 3.734 ( 14.524 14.524 0.000) 20.540 3.908 ( 4.674 4.674 0.000) 6.610 4.207 ( -7.958 -7.958 0.000) 11.255 4.575 ( -7.385 -7.385 0.000) 10.444 4.630 ( -2.526 -2.526 0.000) 3.572 4.700 ( 4.314 4.314 0.000) 6.101 4.801 ( -9.344 -9.344 0.000) 13.214 6.095 ( -0.131 -0.131 0.000) 0.185 6.149 ( 7.856 7.856 0.000) 11.110 7.011 ( 20.696 20.696 0.000) 29.268 7.070 ( 9.520 9.520 0.000) 13.463 9.158 ( -10.714 -10.714 0.000) 15.152 9.290 ( -7.521 -7.521 0.000) 10.636 9.359 ( 16.974 16.974 0.000) 24.005 10.744 ( 8.889 8.889 0.000) 12.571 12.164 ( -0.091 -0.091 0.000) 0.129 13.346 ( -13.585 -13.585 0.000) 19.212 15.746 ( -7.067 -7.067 0.000) 9.995======================= Grid point 4 (5/140) =======================q-point: ( 0.00 0.00 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.715 ( 12.597 12.597 0.000) 17.815 3.039 ( 10.776 10.776 0.000) 15.239 3.590 ( 2.485 2.485 0.000) 3.514 3.794 ( -7.167 -7.167 0.000) 10.136 4.014 ( 2.103 2.103 0.000) 2.974 4.217 ( 5.013 5.013 0.000) 7.090 4.282 ( -7.363 -7.363 0.000) 10.413 4.344 ( -13.747 -13.747 0.000) 19.441 4.659 ( 2.337 2.337 0.000) 3.306 4.873 ( 4.620 4.620 0.000) 6.534 5.966 ( -5.404 -5.404 0.000) 7.643 6.432 ( 6.919 6.919 0.000) 9.785 7.391 ( 6.998 6.998 0.000) 9.897 7.808 ( 18.905 18.905 0.000) 26.736 8.693 ( -13.089 -13.089 0.000) 18.511 9.035 ( -5.443 -5.443 0.000) 7.698 10.016 ( 15.887 15.887 0.000) 22.468 11.177 ( 13.505 13.505 0.000) 19.098 12.173 ( 0.467 0.467 0.000) 0.661 12.839 ( -11.890 -11.890 0.000) 16.815 15.393 ( -11.125 -11.125 0.000) 15.733======================= Grid point 5 (6/140) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.067 ( 5.097 5.097 0.000) 7.208 3.325 ( 3.273 3.273 0.000) 4.629 3.553 ( -4.905 -4.905 0.000) 6.937 3.682 ( 2.127 2.127 0.000) 3.008 3.815 ( -11.701 -11.701 0.000) 16.547 4.060 ( -3.445 -3.445 0.000) 4.872 4.070 ( 1.905 1.905 0.000) 2.694 4.393 ( 3.682 3.682 0.000) 5.207 4.673 ( -2.171 -2.171 0.000) 3.070 5.053 ( 4.410 4.410 0.000) 6.237 5.752 ( -4.888 -4.888 0.000) 6.913 6.698 ( 7.083 7.083 0.000) 10.016 7.607 ( 4.182 4.182 0.000) 5.914 8.174 ( -13.336 -13.336 0.000) 18.859 8.376 ( 9.601 9.601 0.000) 13.579 8.898 ( -1.138 -1.138 0.000) 1.609 10.507 ( 8.868 8.868 0.000) 12.542 11.757 ( 15.700 15.700 0.000) 22.203 12.193 ( 0.456 0.456 0.000) 0.645 12.483 ( -6.115 -6.115 0.000) 8.648 14.913 ( -13.128 -13.128 0.000) 18.566======================= Grid point 6 (7/140) =======================q-point: ( 0.00 0.00 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.134 ( -0.245 -0.245 0.000) 0.347 3.225 ( -4.729 -4.729 0.000) 6.687 3.426 ( -1.674 -1.674 0.000) 2.367 3.628 ( -0.025 -0.025 0.000) 0.036 3.752 ( 1.227 1.227 0.000) 1.735 4.009 ( -0.074 -0.074 0.000) 0.105 4.177 ( 3.018 3.018 0.000) 4.267 4.490 ( 1.287 1.287 0.000) 1.820 4.528 ( -3.946 -3.946 0.000) 5.580 5.182 ( 1.901 1.901 0.000) 2.689 5.624 ( -1.673 -1.673 0.000) 2.366 6.969 ( 5.923 5.923 0.000) 8.376 7.714 ( 1.379 1.379 0.000) 1.950 7.722 ( -8.538 -8.538 0.000) 12.075 8.547 ( 0.931 0.931 0.000) 1.317 8.941 ( 1.788 1.788 0.000) 2.528 10.703 ( 1.957 1.957 0.000) 2.768 12.205 ( 0.162 0.162 0.000) 0.230 12.274 ( 8.802 8.802 0.000) 12.448 12.358 ( -1.036 -1.036 0.000) 1.466 14.473 ( -7.641 -7.641 0.000) 10.807======================= Grid point 13 (8/140) =======================q-point: (-0.24 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.764 ( -0.000 -26.077 -10.939) 28.279 1.918 ( -0.000 -27.266 -5.772) 27.870 3.172 ( -0.000 -40.795 -10.977) 42.246 3.356 ( 0.000 0.354 3.630) 3.647 3.667 ( -0.000 -5.661 1.115) 5.770 4.160 ( 0.000 4.428 -0.682) 4.480 4.428 ( 0.000 15.034 1.534) 15.112 4.863 ( 0.000 7.371 5.879) 9.428 5.255 ( 0.000 -0.131 1.921) 1.925 5.331 ( 0.000 -1.636 3.497) 3.861 5.535 ( -0.000 -5.766 -2.849) 6.432 5.592 ( -0.000 -12.087 -1.375) 12.165 6.546 ( 0.000 -18.203 19.150) 26.421 7.049 ( -0.000 -19.996 -5.273) 20.679 8.073 ( 0.000 8.668 -0.105) 8.668 9.352 ( 0.000 11.515 5.586) 12.798 9.776 ( -0.000 12.043 -12.007) 17.006 10.549 ( 0.000 -32.029 20.638) 38.103 12.512 ( -0.000 7.912 -26.796) 27.940 14.287 ( 0.000 0.643 -0.004) 0.643 15.458 ( 0.000 15.968 6.835) 17.369======================= Grid point 14 (9/140) =======================q-point: (-0.24 -0.01 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( 8.330 -19.378 -20.184) 29.194 1.536 ( 15.176 -25.572 -8.799) 31.010 2.500 ( 18.185 -40.727 -12.498) 46.320 3.408 ( 4.060 0.198 2.272) 4.656 3.553 ( 1.266 -7.001 3.390) 7.881 4.351 ( 10.668 3.252 -0.653) 11.172 4.692 ( -2.659 14.381 3.737) 15.095 4.862 ( -8.442 0.076 9.788) 12.926 5.058 ( -12.001 2.904 1.649) 12.457 5.202 ( -6.847 -1.925 -2.218) 7.450 5.474 ( 7.091 -7.159 9.892) 14.120 5.661 ( 14.983 -11.696 -1.138) 19.042 6.279 ( 6.352 -7.240 4.911) 10.811 6.594 ( -3.168 -20.009 -4.199) 20.689 8.456 ( 19.486 3.133 0.342) 19.739 9.507 ( -3.927 7.784 5.902) 10.528 9.853 ( -1.831 -9.920 3.021) 10.531 10.090 ( -1.246 -4.178 14.474) 15.116 12.677 ( -5.728 13.052 -36.881) 39.539 14.104 ( -15.293 2.864 -0.099) 15.559 15.784 ( 7.744 4.882 12.161) 15.221======================= Grid point 17 (10/140) =======================q-point: (-0.24 -0.01 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.307 ( 26.647 1.950 -3.146) 26.903 2.498 ( 22.715 7.853 -4.727) 24.495 3.386 ( -0.021 3.872 1.862) 4.297 3.762 ( 2.641 2.388 1.883) 4.028 3.905 ( 26.155 1.851 -9.379) 27.847 4.101 ( -10.390 0.339 1.852) 10.559 4.179 ( -7.901 7.046 -1.519) 10.695 4.696 ( -5.925 -1.250 3.972) 7.242 4.998 ( -0.552 -14.774 0.625) 14.798 5.361 ( 5.261 -16.680 -1.094) 17.524 5.631 ( 0.851 14.396 1.747) 14.527 6.083 ( 9.570 12.420 1.061) 15.715 6.796 ( 12.704 -0.829 13.423) 18.500 7.371 ( 19.606 -3.117 -3.520) 20.162 8.186 ( -9.845 26.062 0.869) 27.874 9.088 ( -12.339 -3.097 6.131) 14.122 9.508 ( -11.860 -3.118 -9.040) 15.235 11.204 ( 38.773 -3.734 11.038) 40.486 12.394 ( -2.400 -1.773 -16.692) 16.957 13.998 ( -3.818 -22.682 -0.035) 23.001 15.249 ( -21.269 13.891 2.538) 25.530======================= Grid point 18 (11/140) =======================q-point: (-0.24 -0.01 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.821 ( 22.148 1.546 0.941) 22.222 3.026 ( 16.171 6.869 -3.817) 17.979 3.487 ( -0.022 5.260 -0.837) 5.326 3.697 ( -12.336 0.296 -1.418) 12.421 3.960 ( 0.014 1.843 4.272) 4.653 4.136 ( 0.601 -1.053 -2.547) 2.821 4.373 ( -0.558 13.017 -0.491) 13.038 4.676 ( 6.075 -4.174 0.523) 7.389 4.730 ( -0.732 -8.423 -0.892) 8.501 5.031 ( 0.945 -23.288 -2.062) 23.398 5.920 ( 0.726 12.053 3.811) 12.662 6.177 ( -3.222 -3.351 3.105) 5.590 7.300 ( 15.297 21.008 2.884) 26.147 7.690 ( 18.758 -3.482 -0.675) 19.091 8.569 ( -11.389 33.460 -0.440) 35.348 8.757 ( -13.422 -5.313 4.703) 15.182 9.241 ( -8.165 -2.530 -5.234) 10.023 11.836 ( 36.588 -8.896 6.347) 38.185 12.349 ( 2.644 -3.498 -8.716) 9.756 13.407 ( -8.383 -23.122 -0.550) 24.601 15.096 ( -19.430 10.421 0.532) 22.055======================= Grid point 19 (12/140) =======================q-point: (-0.24 -0.01 0.47)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.192 ( 14.239 -0.359 1.565) 14.329 3.366 ( 3.561 4.199 -1.106) 5.615 3.423 ( -5.465 1.026 -1.982) 5.903 3.607 ( -1.922 3.114 0.242) 3.667 4.008 ( -0.226 1.941 1.759) 2.629 4.064 ( -3.412 -1.821 -0.389) 3.887 4.484 ( 1.667 -21.349 0.674) 21.425 4.587 ( 1.737 -11.039 -2.794) 11.519 4.665 ( -0.532 15.970 -1.212) 16.025 4.734 ( 0.804 -4.475 0.853) 4.626 5.878 ( -4.522 -8.180 4.263) 10.273 6.277 ( -0.704 15.531 -1.432) 15.613 7.911 ( 12.717 2.539 1.583) 13.065 7.938 ( 5.769 10.785 -0.625) 12.248 8.335 ( -12.906 -9.013 1.114) 15.781 8.940 ( -1.220 7.126 -2.656) 7.702 9.314 ( -4.733 33.154 0.394) 33.493 12.153 ( 16.989 -14.914 2.452) 22.739 12.304 ( 0.316 -5.422 -1.105) 5.542 12.917 ( -2.679 -13.606 -1.678) 13.968 14.934 ( -8.695 2.512 0.019) 9.051======================= Grid point 20 (13/140) =======================q-point: ( 0.76 -0.01 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.229 ( -7.751 3.261 0.706) 8.439 3.356 ( 4.842 -5.882 -0.865) 7.668 3.520 ( 0.907 0.453 2.630) 2.818 3.658 ( 1.931 3.335 -0.799) 3.936 3.878 ( -2.777 -11.319 -1.321) 11.729 4.047 ( 1.062 0.806 -1.461) 1.978 4.182 ( 3.624 -5.751 0.209) 6.800 4.538 ( 0.374 -3.471 2.513) 4.301 4.573 ( -1.402 -7.061 1.857) 7.434 5.009 ( 3.022 14.808 -3.086) 15.425 5.618 ( -7.087 -6.779 0.130) 9.808 6.587 ( 1.527 14.690 -0.369) 14.773 7.783 ( -13.183 -6.963 0.197) 14.911 8.136 ( 12.238 -9.729 0.472) 15.641 8.222 ( -7.651 14.513 -2.731) 16.632 8.992 ( 5.217 -2.593 1.393) 5.990 10.052 ( 1.726 37.440 -0.183) 37.481 11.884 ( -13.606 -6.170 -0.238) 14.941 12.302 ( 5.293 -3.358 2.599) 6.786 12.669 ( -1.378 -11.887 -1.524) 12.063 14.891 ( 7.725 -6.712 0.006) 10.234======================= Grid point 21 (14/140) =======================q-point: ( 0.76 -0.01 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.193 ( -6.162 6.162 1.921) 8.924 3.304 ( 4.099 -4.099 -2.844) 6.457 3.509 ( 4.261 -4.261 3.092) 6.773 3.725 ( 2.300 -2.300 -2.762) 4.267 3.733 ( 1.892 -1.892 1.742) 3.193 4.072 ( 0.018 -0.018 -2.470) 2.470 4.248 ( 1.811 -1.811 -1.717) 3.084 4.365 ( -0.802 0.802 5.591) 5.705 4.561 ( 3.247 -3.247 2.179) 5.083 5.311 ( 0.552 -0.552 -9.136) 9.170 5.357 ( -6.191 6.191 4.377) 9.788 6.796 ( -5.490 5.490 0.866) 7.812 7.522 ( -4.272 4.272 -1.526) 6.231 8.168 ( 11.560 -11.560 0.684) 16.363 8.281 ( -11.346 11.346 -3.382) 16.398 9.025 ( 4.263 -4.263 2.554) 6.547 10.522 ( -8.510 8.510 0.265) 12.038 11.634 ( -19.013 19.013 -0.568) 26.895 12.336 ( 4.179 -4.179 1.249) 6.041 12.486 ( 6.020 -6.020 0.064) 8.514 14.913 ( 12.722 -12.722 -0.016) 17.991======================= Grid point 26 (15/140) =======================q-point: (-0.48 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.171 ( -0.000 -9.974 -1.840) 10.143 3.197 ( 0.000 -19.677 8.782) 21.547 3.282 ( 0.000 1.524 0.695) 1.675 3.590 ( -0.000 14.920 -11.296) 18.714 3.774 ( 0.000 5.190 0.736) 5.242 3.992 ( -0.000 -5.075 -1.735) 5.363 4.149 ( 0.000 8.403 3.600) 9.142 5.077 ( -0.000 -11.662 -4.256) 12.414 5.235 ( 0.000 -0.115 0.384) 0.401 5.296 ( 0.000 3.538 0.941) 3.661 5.727 ( 0.000 -0.516 1.701) 1.777 6.304 ( -0.000 -5.569 -0.172) 5.572 6.795 ( 0.000 -2.598 5.588) 6.162 7.539 ( 0.000 4.669 -0.028) 4.669 8.145 ( -0.000 -12.818 -1.618) 12.920 8.578 ( 0.000 10.518 0.929) 10.559 9.240 ( 0.000 4.479 -0.050) 4.480 12.367 ( -0.000 -3.600 -3.169) 4.796 13.004 ( -0.000 -38.676 1.584) 38.708 13.789 ( 0.000 38.811 -0.700) 38.817 14.259 ( 0.000 0.156 -0.002) 0.156======================= Grid point 27 (16/140) =======================q-point: (-0.48 -0.02 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.780 ( 0.248 -20.167 1.493) 20.224 2.974 ( 6.500 -16.335 -4.332) 18.107 3.353 ( 6.065 -0.628 2.294) 6.514 3.763 ( -0.170 3.054 -3.298) 4.498 3.918 ( -1.176 4.082 -0.983) 4.360 4.053 ( 8.233 6.075 -0.329) 10.237 4.295 ( -2.260 6.025 0.047) 6.435 4.742 ( -1.899 -14.265 -5.198) 15.301 4.992 ( -13.771 -1.378 -0.099) 13.840 5.469 ( -14.155 -3.571 -1.095) 14.639 5.618 ( 11.656 -0.225 1.382) 11.740 6.105 ( -3.193 -3.731 8.686) 9.978 6.845 ( 16.111 -14.646 7.385) 22.992 7.763 ( -0.781 -15.081 -1.386) 15.165 7.982 ( 22.067 7.043 0.891) 23.181 8.789 ( -2.855 13.060 0.010) 13.368 9.370 ( -2.601 10.716 -0.448) 11.036 11.882 ( -4.858 -41.313 1.825) 41.637 12.598 ( -3.346 1.996 -8.867) 9.685 13.878 ( -24.534 9.947 0.205) 26.474 14.798 ( 18.260 20.228 1.094) 27.272======================= Grid point 28 (17/140) =======================q-point: (-0.48 -0.02 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 6.105 -16.305 -6.541) 18.598 2.810 ( 10.404 -17.465 -8.444) 22.013 3.462 ( 7.393 -2.700 1.654) 8.043 3.747 ( 3.738 -5.902 6.013) 9.217 4.017 ( -6.189 11.424 0.061) 12.993 4.095 ( -0.806 -10.081 -6.369) 11.952 4.401 ( 11.019 1.252 -1.077) 11.142 4.587 ( -5.156 -0.123 2.158) 5.591 4.771 ( -4.783 1.053 -0.893) 4.978 5.079 ( -16.867 0.139 -3.342) 17.195 5.685 ( -0.184 -9.095 11.584) 14.729 6.170 ( 11.026 4.067 4.063) 12.435 6.869 ( 21.877 -20.178 4.417) 30.088 7.339 ( -3.380 -19.547 -0.159) 19.837 8.753 ( 34.987 8.376 2.432) 36.057 8.956 ( -5.593 12.528 -1.143) 13.768 9.521 ( -5.929 12.587 -1.791) 14.029 10.945 ( -5.618 -41.975 5.816) 42.747 12.642 ( -5.377 8.916 -15.119) 18.358 13.543 ( -23.049 6.026 -0.011) 23.824 15.415 ( 8.301 15.027 3.290) 17.480======================= Grid point 29 (18/140) =======================q-point: (-0.48 -0.02 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.388 ( 11.392 -11.392 -10.637) 19.305 2.730 ( 14.258 -14.258 -10.556) 22.760 3.505 ( 5.926 -5.926 0.332) 8.387 3.724 ( 6.533 -6.533 9.721) 13.411 3.969 ( 7.746 -7.746 -9.431) 14.455 4.078 ( -10.474 10.474 3.890) 15.315 4.480 ( -1.871 1.871 1.779) 3.189 4.591 ( -3.662 3.662 0.828) 5.244 4.750 ( 2.592 -2.592 -1.540) 3.977 4.922 ( -6.240 6.240 -4.540) 9.924 5.530 ( 3.870 -3.870 18.000) 18.813 6.406 ( 4.137 -4.137 -2.154) 6.235 6.910 ( 21.658 -21.658 3.978) 30.887 7.023 ( 9.358 -9.358 1.961) 13.379 9.016 ( -9.527 9.527 -0.564) 13.484 9.382 ( 16.885 -16.885 -0.920) 23.897 9.592 ( -10.294 10.294 -2.786) 14.822 10.293 ( 16.284 -16.284 10.415) 25.275 12.686 ( -8.562 8.562 -17.156) 20.998 13.350 ( -13.608 13.608 -0.202) 19.246 15.647 ( -3.973 3.973 4.401) 7.137======================= Grid point 33 (19/140) =======================q-point: ( 0.52 -0.02 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.147 ( -16.165 -1.390 -4.013) 16.714 3.225 ( -8.785 3.200 -0.115) 9.350 3.351 ( 1.038 5.365 -2.012) 5.823 3.567 ( 12.615 -1.386 9.079) 15.604 3.922 ( 1.464 12.308 1.175) 12.450 3.992 ( -3.041 1.292 0.483) 3.339 4.135 ( 8.045 -1.277 -3.653) 8.927 4.942 ( -3.640 -11.908 0.173) 12.453 5.048 ( -4.381 -7.791 2.855) 9.383 5.515 ( -1.142 -12.790 0.542) 12.853 5.609 ( 0.605 11.017 -0.821) 11.064 6.150 ( -1.014 -9.406 -3.818) 10.202 7.068 ( -7.235 21.393 -2.412) 22.712 7.772 ( 5.210 22.666 -0.344) 23.260 8.121 ( -12.267 -2.247 1.510) 12.563 8.548 ( 10.717 -3.122 -0.895) 11.199 9.219 ( 4.304 -2.074 0.106) 4.779 12.350 ( -4.501 -1.755 2.907) 5.638 12.889 ( -33.216 -11.805 -1.360) 35.278 13.536 ( 26.321 -17.815 0.622) 31.789 14.505 ( 7.997 17.193 0.001) 18.962======================= Grid point 34 (20/140) =======================q-point: ( 0.52 -0.02 -0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.813 ( -17.569 3.251 0.172) 17.868 3.113 ( -13.537 7.350 5.153) 16.242 3.493 ( -0.327 7.459 -0.769) 7.506 3.745 ( 9.306 -2.423 3.664) 10.291 3.891 ( -1.971 -0.316 -2.557) 3.244 4.153 ( 1.693 -1.556 -0.645) 2.388 4.364 ( 4.069 11.831 -1.775) 12.636 4.701 ( -9.969 -3.909 2.847) 11.080 4.749 ( 0.637 -9.063 1.572) 9.220 5.081 ( -0.038 -21.918 2.935) 22.113 5.822 ( -4.986 2.220 -6.157) 8.228 6.092 ( 3.657 7.109 -5.556) 9.735 7.238 ( -17.376 22.544 -3.244) 28.647 7.706 ( -18.288 -4.041 0.917) 18.752 8.567 ( 10.368 36.279 -0.991) 37.745 8.706 ( 13.172 -5.757 -0.063) 14.375 9.301 ( 9.650 -4.251 0.643) 10.564 11.749 ( -39.484 -8.652 -2.458) 40.495 12.514 ( 3.926 -4.965 8.263) 10.409 13.415 ( 7.939 -22.894 0.039) 24.232 15.082 ( 18.102 10.575 -0.950) 20.986======================= Grid point 35 (21/140) =======================q-point: ( 0.52 -0.02 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.631 ( -13.569 9.090 5.886) 17.360 3.001 ( -13.587 9.355 8.371) 18.499 3.589 ( -2.927 5.361 1.732) 6.349 3.828 ( -0.424 2.136 -4.788) 5.260 3.885 ( 5.898 -4.965 -6.498) 10.083 4.082 ( -3.456 -0.524 3.380) 4.862 4.448 ( 1.901 -7.438 0.138) 7.678 4.558 ( -1.606 4.397 0.549) 4.713 4.721 ( 3.823 -11.973 1.922) 12.714 4.868 ( 1.696 4.926 4.268) 6.735 5.632 ( -6.135 -3.680 -15.433) 17.010 6.403 ( 2.887 11.356 1.390) 11.799 7.258 ( -16.245 7.523 -1.669) 17.980 7.346 ( -20.344 14.772 -2.870) 25.305 8.809 ( 11.721 -8.806 0.319) 14.664 9.377 ( 11.507 -4.746 4.515) 13.241 9.482 ( 3.065 33.749 -2.417) 33.974 10.848 ( -36.909 -2.943 -6.198) 37.541 12.533 ( 7.046 -5.625 12.078) 15.073 13.138 ( 8.623 -18.447 0.170) 20.363 15.483 ( 12.520 -1.306 -2.120) 12.766======================= Grid point 39 (22/140) =======================q-point: ( 0.28 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.293 ( 0.000 28.366 3.050) 28.530 2.412 ( 0.000 23.788 4.003) 24.122 3.346 ( -0.000 -0.777 -2.472) 2.591 3.739 ( -0.000 3.508 -1.419) 3.784 3.886 ( 0.000 30.115 10.673) 31.950 4.058 ( -0.000 -6.181 0.134) 6.183 4.147 ( -0.000 -13.488 0.116) 13.488 4.709 ( -0.000 -7.674 -3.988) 8.649 5.255 ( -0.000 -0.114 -1.368) 1.373 5.349 ( -0.000 0.279 -1.580) 1.605 5.646 ( 0.000 5.474 1.325) 5.632 5.848 ( 0.000 13.972 0.809) 13.995 6.849 ( -0.000 11.634 -18.710) 22.032 7.420 ( 0.000 18.816 5.039) 19.480 7.888 ( -0.000 -10.325 0.088) 10.326 9.118 ( -0.000 -12.504 -6.285) 13.994 9.539 ( 0.000 -12.221 9.279) 15.345 11.241 ( -0.000 39.384 -11.413) 41.004 12.412 ( 0.000 -2.500 17.561) 17.738 14.275 ( -0.000 -0.606 0.005) 0.606 15.060 ( -0.000 -25.195 -2.822) 25.353======================= Grid point 40 (23/140) =======================q-point: ( 0.28 -0.03 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.815 ( -0.627 24.784 -2.103) 24.881 2.904 ( 5.256 19.782 3.044) 20.693 3.381 ( 5.031 -0.408 -0.734) 5.100 3.685 ( 0.528 -11.406 3.590) 11.969 3.945 ( 0.393 -2.260 -3.000) 3.777 4.042 ( 8.306 -5.587 0.979) 10.058 4.271 ( -0.963 4.337 2.980) 5.349 4.680 ( 0.331 8.377 0.888) 8.430 4.990 ( -14.881 -0.405 0.190) 14.887 5.458 ( -18.740 4.478 0.131) 19.268 5.631 ( 14.559 -0.666 -0.153) 14.575 6.221 ( 2.936 3.955 -3.569) 6.083 6.995 ( 7.798 8.175 -7.098) 13.343 7.744 ( -1.582 18.321 0.637) 18.401 7.986 ( 24.333 -9.898 0.283) 26.271 8.844 ( -3.075 -13.063 -5.587) 14.537 9.295 ( -2.309 -9.581 7.043) 12.114 11.970 ( -4.712 37.151 -7.337) 38.160 12.413 ( -2.780 6.675 10.393) 12.661 13.877 ( -24.868 -10.400 0.242) 26.957 14.814 ( 18.308 -21.991 -0.510) 28.619======================= Grid point 41 (24/140) =======================q-point: ( 0.28 -0.03 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.199 ( -0.052 15.241 -3.040) 15.541 3.284 ( 3.664 8.213 1.195) 9.072 3.394 ( 1.705 -10.035 3.445) 10.746 3.540 ( 3.722 0.236 -1.027) 3.868 3.974 ( 1.446 1.385 -1.562) 2.539 4.095 ( -0.059 -3.669 1.678) 4.035 4.310 ( 16.268 -4.506 -1.054) 16.913 4.725 ( -10.646 0.439 0.300) 10.659 4.836 ( -5.747 7.196 2.436) 9.526 5.054 ( -27.049 1.597 0.551) 27.102 5.918 ( 13.201 -0.741 -1.810) 13.345 6.083 ( -4.572 -6.191 -1.618) 7.864 7.520 ( 22.200 5.833 -0.408) 22.958 8.031 ( -4.795 15.434 -1.178) 16.205 8.385 ( 35.614 -6.005 0.238) 36.117 8.488 ( -6.161 -13.453 -1.928) 14.922 9.129 ( -1.327 -3.007 3.422) 4.745 12.306 ( -3.084 8.649 -2.350) 9.479 12.577 ( -18.987 20.238 0.964) 27.767 13.193 ( -15.127 -12.778 1.734) 19.878 14.795 ( 11.697 -9.393 -0.015) 15.001======================= Grid point 42 (25/140) =======================q-point: (-0.72 -0.03 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.158 ( 3.761 -12.056 0.176) 12.630 3.424 ( 2.640 5.907 -2.644) 6.989 3.528 ( -4.404 4.474 -0.280) 6.284 3.568 ( 4.668 0.643 0.203) 4.716 3.967 ( -0.719 -5.266 0.480) 5.336 4.038 ( 0.053 2.069 1.018) 2.307 4.470 ( -12.362 -2.582 0.299) 12.633 4.627 ( -8.891 1.704 -0.302) 9.058 4.702 ( 8.543 5.194 1.666) 10.136 4.747 ( -7.224 -0.310 -2.139) 7.541 5.760 ( -7.553 -7.598 0.650) 10.733 6.282 ( 16.692 1.301 1.013) 16.774 7.865 ( 13.010 -10.739 0.154) 16.871 7.951 ( -1.042 -12.167 0.433) 12.219 8.316 ( -8.484 12.498 -0.347) 15.109 9.015 ( 5.811 8.137 -0.542) 10.014 9.268 ( 35.614 0.301 1.436) 35.644 12.120 ( -15.973 -19.811 -0.545) 25.454 12.381 ( -5.103 7.279 -2.723) 9.297 12.920 ( -13.889 2.835 1.674) 14.274 14.933 ( 2.578 8.351 0.038) 8.740======================= Grid point 43 (26/140) =======================q-point: (-0.72 -0.03 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.064 ( 7.005 -8.764 -1.600) 11.333 3.397 ( -3.869 -2.074 -1.969) 4.811 3.539 ( -0.896 3.580 -2.105) 4.249 3.715 ( 2.876 2.601 1.401) 4.123 3.825 ( -4.225 -3.118 3.314) 6.209 4.071 ( -0.161 1.078 1.389) 1.766 4.284 ( -5.271 7.122 -1.799) 9.041 4.463 ( -9.412 -3.462 -2.968) 10.459 4.619 ( -2.720 2.250 -2.060) 4.087 5.084 ( 14.854 4.198 1.812) 15.542 5.451 ( -6.864 -9.947 4.648) 12.949 6.618 ( 12.633 1.185 -0.455) 12.697 7.513 ( -2.780 -13.474 0.894) 13.787 8.004 ( 16.755 -14.452 2.835) 22.308 8.393 ( -10.981 13.337 -1.006) 17.306 9.111 ( -4.617 6.836 -1.135) 8.327 10.109 ( 34.206 2.934 0.080) 34.332 11.433 ( 0.178 -30.706 0.778) 30.716 12.423 ( -5.112 6.902 -3.235) 9.178 12.685 ( -13.756 4.282 0.428) 14.414 15.120 ( -7.628 13.688 0.238) 15.672======================= Grid point 49 (27/140) =======================q-point: ( 0.28 -0.03 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.810 ( -24.371 4.980 10.682) 27.071 2.032 ( -25.303 10.636 6.380) 28.179 3.242 ( -32.469 7.142 6.217) 33.821 3.419 ( -3.997 5.880 1.108) 7.196 3.682 ( -5.982 1.852 -2.255) 6.655 4.260 ( 5.972 9.187 -0.147) 10.959 4.407 ( 14.370 -1.978 -1.335) 14.567 4.810 ( 4.986 -5.139 -5.812) 9.222 5.015 ( 1.385 -13.631 -1.048) 13.742 5.266 ( -4.384 -12.306 1.707) 13.174 5.587 ( -3.978 11.677 -5.503) 13.508 5.880 ( -10.989 16.864 1.991) 20.227 6.515 ( -15.280 -1.023 -14.335) 20.977 6.987 ( -20.270 -3.790 4.451) 21.097 8.352 ( 7.215 24.678 -0.942) 25.728 9.318 ( 11.224 -3.585 -5.519) 13.011 9.736 ( 11.366 -4.075 11.809) 16.889 10.526 ( -30.920 -2.151 -20.062) 36.921 12.486 ( 7.132 -2.552 25.426) 26.530 14.055 ( 2.476 -19.669 0.061) 19.824 15.596 ( 14.187 10.408 -6.166) 18.644======================= Grid point 50 (28/140) =======================q-point: ( 0.28 -0.03 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.614 ( -15.198 15.198 15.897) 26.734 1.882 ( -19.810 19.810 8.155) 29.178 2.957 ( -26.842 26.842 7.383) 38.672 3.472 ( -2.221 2.221 2.252) 3.865 3.624 ( -6.006 6.006 -5.673) 10.214 4.519 ( -0.606 0.606 -0.553) 1.019 4.582 ( 6.775 -6.775 -0.609) 9.601 4.712 ( 4.466 -4.466 -8.559) 10.637 4.860 ( 7.194 -7.194 -1.563) 10.294 5.093 ( 4.360 -4.360 2.683) 6.724 5.613 ( -7.695 7.695 -14.654) 18.252 5.963 ( -14.986 14.986 2.931) 21.396 6.417 ( -6.814 6.814 1.365) 9.732 6.656 ( -11.095 11.095 -1.093) 15.729 8.789 ( -12.266 12.266 0.606) 17.357 9.394 ( 7.709 -7.709 -5.300) 12.122 9.780 ( 6.220 -6.220 11.993) 14.873 10.143 ( -9.108 9.108 -26.591) 29.547 12.545 ( 7.170 -7.170 29.991) 31.658 13.838 ( 11.305 -11.305 0.122) 15.989 15.858 ( 0.975 -0.975 -8.322) 8.435======================= Grid point 52 (29/140) =======================q-point: ( 0.04 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.517 ( 0.000 27.460 -0.000) 27.460 0.654 ( 0.000 33.433 -0.000) 33.433 1.127 ( 0.000 56.742 -0.000) 56.742 3.412 ( -0.000 -0.220 0.000) 0.220 3.458 ( 0.000 4.301 -0.000) 4.301 4.252 ( -0.000 -1.109 0.000) 1.109 5.046 ( -0.000 -14.103 0.000) 14.103 5.194 ( 0.000 1.119 -0.000) 1.119 5.235 ( 0.000 4.647 -0.000) 4.647 5.281 ( -0.000 -0.071 0.000) 0.071 5.351 ( 0.000 1.786 -0.000) 1.786 5.375 ( -0.000 -7.418 0.000) 7.418 6.026 ( 0.000 18.915 -0.000) 18.915 6.126 ( 0.000 15.079 -0.000) 15.079 8.305 ( -0.000 -3.130 0.000) 3.130 9.749 ( -0.000 -3.515 0.000) 3.515 9.958 ( -0.000 -6.788 0.000) 6.788 10.298 ( 0.000 5.835 -0.000) 5.835 12.229 ( -0.000 -0.942 0.000) 0.942 14.307 ( -0.000 -0.301 0.000) 0.301 15.973 ( -0.000 -5.275 0.000) 5.275======================= Grid point 53 (30/140) =======================q-point: ( 0.04 -0.04 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( 10.235 26.042 -0.000) 27.981 1.448 ( 15.226 27.207 -0.000) 31.178 2.376 ( 20.645 43.156 -0.000) 47.840 3.427 ( 1.782 -0.286 0.000) 1.805 3.590 ( 2.895 6.310 -0.000) 6.942 4.344 ( 10.789 -2.858 0.000) 11.161 4.726 ( -3.220 -15.831 0.000) 16.155 5.022 ( -8.693 -7.034 0.000) 11.182 5.033 ( -13.460 -0.798 -0.000) 13.484 5.179 ( -7.619 2.219 -0.000) 7.935 5.614 ( 13.555 2.741 0.000) 13.830 5.616 ( 13.739 11.561 -0.000) 17.956 6.336 ( -4.885 18.796 -0.000) 19.420 6.518 ( 4.501 18.063 -0.000) 18.615 8.458 ( 19.218 -2.716 0.000) 19.409 9.612 ( -3.700 -7.031 0.000) 7.945 9.733 ( -5.659 -8.853 0.000) 10.507 10.454 ( -0.910 11.020 -0.000) 11.057 12.200 ( -0.726 -1.037 0.000) 1.266 14.103 ( -15.327 -2.874 -0.000) 15.594 15.909 ( 5.854 -9.405 0.000) 11.078======================= Grid point 54 (31/140) =======================q-point: ( 0.04 -0.04 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.864 ( 11.404 23.733 -0.000) 26.330 2.215 ( 14.522 21.785 -0.000) 26.182 3.431 ( 15.937 27.038 -0.000) 31.385 3.467 ( 2.336 0.414 0.000) 2.373 3.796 ( 5.801 5.513 -0.000) 8.003 4.344 ( -5.592 -13.795 0.000) 14.885 4.492 ( 11.962 -5.863 0.000) 13.322 4.760 ( -11.693 -2.736 -0.000) 12.009 4.767 ( -6.574 -1.678 -0.000) 6.785 5.006 ( -11.686 -1.787 -0.000) 11.822 5.937 ( 13.650 3.033 0.000) 13.983 6.068 ( 4.865 8.652 -0.000) 9.926 6.682 ( 10.131 18.094 -0.000) 20.737 6.944 ( 3.878 17.045 -0.000) 17.480 8.891 ( 27.747 -1.059 0.000) 27.768 9.334 ( -7.508 -10.506 0.000) 12.914 9.444 ( -6.687 -7.566 0.000) 10.097 10.709 ( -2.712 19.657 -0.000) 19.843 12.173 ( -0.704 -0.032 -0.000) 0.704 13.662 ( -19.101 -7.299 0.000) 20.448 15.790 ( 2.679 -12.158 0.000) 12.450======================= Grid point 55 (32/140) =======================q-point: ( 0.04 -0.04 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( 9.873 19.525 -0.000) 21.879 2.829 ( 10.810 16.098 -0.000) 19.390 3.537 ( 2.982 1.504 -0.000) 3.340 3.891 ( -2.009 -7.874 0.000) 8.126 3.962 ( 3.372 8.548 -0.000) 9.190 4.110 ( 3.948 -0.878 0.000) 4.044 4.476 ( -11.533 -2.750 -0.000) 11.857 4.584 ( 6.224 -0.651 0.000) 6.258 4.644 ( -16.440 -6.319 0.000) 17.613 4.765 ( 4.751 0.938 0.000) 4.843 6.084 ( -6.617 -1.284 -0.000) 6.740 6.243 ( 12.489 2.379 0.000) 12.714 7.308 ( 1.829 14.678 -0.000) 14.792 7.409 ( 21.620 19.670 -0.000) 29.229 8.925 ( -10.754 -13.342 0.000) 17.136 9.121 ( -1.310 -8.821 0.000) 8.917 9.527 ( 29.334 0.229 0.000) 29.335 11.112 ( -3.899 28.023 -0.000) 28.293 12.174 ( -0.464 1.212 -0.000) 1.298 13.132 ( -18.275 -8.861 0.000) 20.310 15.530 ( -2.656 -14.773 0.000) 15.010======================= Grid point 56 (33/140) =======================q-point: ( 0.04 -0.04 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.962 ( 5.427 12.451 -0.000) 13.583 3.240 ( 5.402 9.913 -0.000) 11.290 3.609 ( 1.046 -4.877 0.000) 4.988 3.656 ( -1.363 -2.525 0.000) 2.869 4.044 ( -0.487 0.183 -0.000) 0.520 4.124 ( -18.634 -7.892 0.000) 20.236 4.127 ( -1.658 -6.035 0.000) 6.259 4.352 ( -1.225 6.136 -0.000) 6.258 4.692 ( 0.285 0.901 -0.000) 0.945 4.923 ( 9.099 0.853 0.000) 9.138 5.870 ( -7.429 -4.831 0.000) 8.862 6.518 ( 11.521 2.515 0.000) 11.793 7.574 ( -0.618 11.603 -0.000) 11.619 8.116 ( 16.815 12.394 -0.000) 20.889 8.425 ( -12.425 -14.555 0.000) 19.137 8.943 ( -2.880 -3.494 0.000) 4.528 10.121 ( 30.940 -1.650 0.000) 30.984 11.590 ( -0.334 24.202 -0.000) 24.204 12.195 ( -0.638 1.850 -0.000) 1.957 12.677 ( -13.493 -4.721 -0.000) 14.295 15.131 ( -8.341 -14.822 0.000) 17.008======================= Grid point 57 (34/140) =======================q-point: ( 0.04 -0.04 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.149 ( -1.204 3.323 -0.000) 3.534 3.367 ( -7.156 1.583 -0.000) 7.329 3.448 ( -0.505 -5.829 0.000) 5.851 3.683 ( -7.733 -2.084 -0.000) 8.009 3.713 ( 2.573 0.961 -0.000) 2.747 4.021 ( -1.143 -0.598 0.000) 1.290 4.117 ( 2.689 2.791 -0.000) 3.875 4.465 ( 1.056 3.648 -0.000) 3.798 4.607 ( -3.974 -4.626 0.000) 6.099 5.112 ( 6.117 2.360 -0.000) 6.556 5.666 ( -3.408 -4.647 0.000) 5.763 6.797 ( 11.238 3.479 0.000) 11.764 7.729 ( -2.868 7.377 -0.000) 7.914 7.923 ( -11.365 -11.728 0.000) 16.331 8.471 ( 7.452 0.358 0.000) 7.461 8.915 ( 0.435 2.774 -0.000) 2.808 10.569 ( 14.838 0.405 0.000) 14.843 11.996 ( 13.037 5.217 -0.000) 14.042 12.215 ( -1.136 1.865 -0.000) 2.183 12.460 ( -8.067 2.384 -0.000) 8.412 14.693 ( -12.603 -7.340 0.000) 14.584======================= Grid point 58 (35/140) =======================q-point: ( 0.04 -0.04 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.146 ( -1.694 1.694 -0.000) 2.396 3.233 ( -5.691 5.691 -0.000) 8.048 3.386 ( 2.430 -2.430 0.000) 3.437 3.648 ( -1.859 1.859 -0.000) 2.629 3.755 ( 0.913 -0.913 0.000) 1.291 4.016 ( -0.603 0.603 -0.000) 0.853 4.210 ( 0.213 -0.213 0.000) 0.301 4.474 ( 0.914 -0.914 0.000) 1.293 4.512 ( -1.001 1.001 -0.000) 1.416 5.204 ( -0.327 0.327 -0.000) 0.462 5.582 ( 2.593 -2.593 0.000) 3.667 6.995 ( 3.783 -3.783 0.000) 5.350 7.617 ( 1.441 -1.441 0.000) 2.037 7.794 ( -6.533 6.533 -0.000) 9.239 8.523 ( 3.333 -3.333 0.000) 4.714 8.967 ( -0.862 0.862 -0.000) 1.220 10.705 ( 1.679 -1.679 0.000) 2.374 12.222 ( -1.587 1.587 -0.000) 2.244 12.246 ( 10.206 -10.206 0.000) 14.434 12.370 ( -0.850 0.850 -0.000) 1.203 14.475 ( -7.825 7.825 -0.000) 11.067======================= Grid point 66 (36/140) =======================q-point: (-0.20 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( -0.000 -21.472 -21.396) 30.312 1.369 ( -0.000 -29.266 -8.632) 30.513 2.318 ( -0.000 -46.957 -15.608) 49.483 3.360 ( 0.000 0.084 4.588) 4.589 3.547 ( 0.000 -6.469 1.918) 6.747 4.229 ( -0.000 2.705 -1.122) 2.929 4.715 ( 0.000 13.860 4.236) 14.492 4.955 ( 0.000 0.719 11.414) 11.436 5.247 ( 0.000 -0.883 2.603) 2.749 5.291 ( 0.000 -2.028 3.312) 3.884 5.395 ( -0.000 -7.919 -2.174) 8.212 5.433 ( -0.000 -4.272 -0.470) 4.297 6.218 ( 0.000 -13.630 11.538) 17.858 6.658 ( -0.000 -19.658 -5.730) 20.476 8.217 ( 0.000 6.102 -0.113) 6.103 9.545 ( 0.000 7.494 6.241) 9.753 9.870 ( 0.000 -18.554 11.629) 21.897 10.112 ( 0.000 1.706 6.139) 6.371 12.737 ( -0.000 16.633 -39.337) 42.708 14.299 ( 0.000 0.532 -0.003) 0.532 15.669 ( 0.000 5.429 13.857) 14.883======================= Grid point 67 (37/140) =======================q-point: (-0.20 -0.05 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 13.347 -13.347 -26.588) 32.606 1.073 ( 21.289 -21.289 -12.374) 32.551 1.762 ( 31.966 -31.966 -21.854) 50.212 3.411 ( 1.309 -1.309 1.998) 2.723 3.433 ( 3.622 -3.622 5.583) 7.577 4.357 ( 3.789 -3.789 -1.394) 5.537 4.752 ( 6.160 -6.160 20.436) 22.216 4.988 ( -9.989 9.989 2.492) 14.345 5.123 ( -5.063 5.063 3.476) 7.960 5.199 ( -1.695 1.695 -2.670) 3.589 5.360 ( 4.015 -4.015 5.584) 7.964 5.464 ( 7.082 -7.082 2.011) 10.216 6.225 ( 10.622 -10.622 0.631) 15.035 6.284 ( -0.878 0.878 -8.882) 8.968 8.443 ( 5.672 -5.672 -0.296) 8.027 9.415 ( 20.888 -20.888 39.900) 49.645 9.657 ( -2.689 2.689 5.399) 6.604 10.221 ( -8.488 8.488 -12.828) 17.569 13.002 ( -19.959 19.959 -48.663) 56.257 14.185 ( -6.334 6.334 -0.043) 8.958 15.763 ( 7.466 -7.466 21.136) 23.627======================= Grid point 70 (38/140) =======================q-point: (-0.20 -0.05 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.381 ( 22.834 5.846 -3.764) 23.869 2.677 ( 19.689 10.092 -5.227) 22.734 3.474 ( 1.137 4.657 0.054) 4.794 3.830 ( 0.818 4.403 2.620) 5.189 3.948 ( 15.063 2.275 -5.977) 16.364 4.066 ( -8.648 -2.597 2.636) 9.406 4.389 ( -3.617 12.183 -0.558) 12.721 4.652 ( -1.740 -5.680 4.091) 7.213 4.756 ( -1.737 -7.020 -0.923) 7.291 5.019 ( 0.095 -17.902 -2.648) 18.097 5.878 ( 3.919 8.633 8.205) 12.539 6.206 ( 0.137 3.215 -0.140) 3.221 6.968 ( 18.463 17.761 5.318) 26.166 7.322 ( 19.142 -1.770 -1.475) 19.280 8.778 ( -9.252 33.291 0.121) 34.552 9.000 ( -11.850 -5.725 5.839) 14.398 9.425 ( -10.353 -5.081 -7.930) 13.996 11.107 ( 36.696 -5.967 10.109) 38.528 12.350 ( -2.103 -2.642 -14.391) 14.782 13.540 ( -6.070 -23.250 -0.242) 24.031 15.467 ( -17.653 7.425 2.047) 19.260======================= Grid point 71 (39/140) =======================q-point: (-0.20 -0.05 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.879 ( 17.560 4.357 -0.733) 18.108 3.156 ( 13.304 6.370 -3.531) 15.167 3.571 ( -1.547 3.349 -1.588) 4.016 3.683 ( -9.429 -1.683 0.630) 9.599 4.020 ( -0.355 3.572 4.096) 5.447 4.097 ( 0.541 -1.570 -0.711) 1.806 4.444 ( 1.191 -13.862 1.459) 13.990 4.592 ( -1.820 -14.115 -3.454) 14.645 4.628 ( 3.120 2.649 -0.309) 4.104 4.763 ( -2.629 7.466 -1.591) 8.074 5.930 ( -0.800 -7.086 9.130) 11.585 6.305 ( -1.940 13.112 -2.881) 13.564 7.603 ( 16.686 -1.788 1.156) 16.822 7.737 ( 15.054 19.627 0.898) 24.752 8.601 ( -13.583 -9.132 3.180) 16.674 9.047 ( -8.771 2.371 -6.397) 11.112 9.430 ( -6.481 32.999 1.669) 33.671 11.651 ( 32.533 -9.215 5.030) 34.185 12.288 ( 0.423 -2.719 -6.467) 7.028 12.999 ( -5.502 -18.961 -0.630) 19.753 15.205 ( -16.978 0.749 0.379) 16.999======================= Grid point 72 (40/140) =======================q-point: (-0.20 -0.05 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.185 ( 9.122 -0.383 -0.899) 9.175 3.424 ( -8.585 -0.037 1.741) 8.760 3.432 ( 7.034 1.066 -1.548) 7.281 3.661 ( -0.786 2.455 -0.075) 2.578 3.944 ( -4.300 -14.747 0.969) 15.392 4.052 ( -1.834 0.519 -0.760) 2.052 4.131 ( 1.665 -4.898 -1.835) 5.489 4.458 ( 5.040 -3.866 0.151) 6.354 4.643 ( -2.696 -4.353 3.424) 6.160 4.976 ( 0.539 13.709 -3.837) 14.246 5.724 ( -4.109 -7.206 4.107) 9.256 6.566 ( 0.755 14.038 -1.285) 14.117 7.803 ( 11.693 -5.568 0.946) 12.986 8.133 ( -12.285 -9.748 0.678) 15.698 8.274 ( 2.657 13.975 -0.969) 14.258 8.933 ( 0.145 -2.468 -0.900) 2.631 10.061 ( -2.490 36.368 0.176) 36.453 11.918 ( 10.256 -6.299 1.178) 12.093 12.244 ( 0.546 -2.092 0.007) 2.162 12.669 ( 1.511 -11.850 -1.388) 12.026 14.890 ( -7.810 -6.819 -0.012) 10.368======================= Grid point 73 (41/140) =======================q-point: ( 0.80 -0.05 -0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.235 ( 2.631 -3.159 -3.129) 5.167 3.310 ( -5.238 1.759 2.331) 5.997 3.414 ( 3.940 -11.102 0.699) 11.801 3.692 ( 1.662 -1.945 0.507) 2.608 3.711 ( 0.271 -0.024 0.528) 0.594 4.066 ( 0.543 0.719 -3.419) 3.536 4.195 ( 2.786 3.441 -1.902) 4.819 4.450 ( -5.857 -4.417 4.900) 8.822 4.494 ( 3.584 -2.240 2.832) 5.087 5.232 ( 3.603 7.343 -5.803) 10.029 5.520 ( -6.760 -2.452 2.900) 7.753 6.841 ( 0.098 11.292 -0.032) 11.292 7.668 ( -9.812 -4.481 -0.915) 10.826 7.946 ( 10.698 -9.584 0.644) 14.378 8.451 ( -6.008 9.047 -3.689) 11.469 8.948 ( 3.668 -1.807 3.184) 5.183 10.573 ( 0.082 15.058 0.071) 15.058 11.955 ( -9.952 13.333 -0.157) 16.639 12.252 ( 3.916 -1.722 1.199) 4.443 12.471 ( -2.634 -8.369 -0.853) 8.815 14.695 ( 7.519 -12.539 0.046) 14.621======================= Grid point 79 (42/140) =======================q-point: (-0.44 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.788 ( -0.000 -21.723 2.886) 21.913 2.898 ( -0.000 -17.472 -4.406) 18.019 3.290 ( 0.000 -0.291 2.519) 2.536 3.765 ( -0.000 0.255 -2.642) 2.655 3.914 ( 0.000 8.062 0.618) 8.085 3.981 ( -0.000 6.472 -3.819) 7.514 4.324 ( 0.000 7.349 -0.662) 7.379 4.764 ( -0.000 -18.102 -7.261) 19.504 5.231 ( 0.000 -0.320 1.126) 1.170 5.329 ( 0.000 -0.110 1.380) 1.384 5.703 ( 0.000 -2.006 2.980) 3.592 6.121 ( -0.000 -12.286 -0.549) 12.298 6.687 ( 0.000 -8.823 15.358) 17.712 7.690 ( 0.000 9.887 -0.083) 9.888 7.831 ( -0.000 -18.063 -1.634) 18.137 8.817 ( 0.000 13.016 -0.018) 13.016 9.396 ( 0.000 10.988 -0.284) 10.992 11.930 ( -0.000 -41.611 1.482) 41.637 12.632 ( -0.000 0.939 -8.976) 9.025 14.265 ( 0.000 0.431 -0.005) 0.431 14.472 ( 0.000 31.322 1.466) 31.357======================= Grid point 80 (43/140) =======================q-point: (-0.44 -0.06 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.400 ( 2.383 -18.661 -6.396) 19.870 2.615 ( 8.924 -20.578 -7.284) 23.582 3.332 ( 5.282 -1.553 3.903) 6.749 3.695 ( 1.754 -7.384 5.208) 9.204 4.085 ( -0.484 6.676 -0.455) 6.708 4.108 ( 0.593 -9.977 -7.805) 12.681 4.227 ( 4.191 -0.215 -6.728) 7.930 4.639 ( -1.493 4.385 0.868) 4.713 4.972 ( -13.789 -0.718 2.136) 13.972 5.386 ( -12.345 -4.743 -1.192) 13.279 5.583 ( 8.446 -3.839 2.965) 9.739 6.015 ( 7.236 -5.156 7.444) 11.591 6.530 ( 10.779 -17.437 12.381) 23.948 7.413 ( -3.968 -19.553 -0.716) 19.965 8.160 ( 24.697 9.455 1.720) 26.501 9.042 ( -3.021 12.984 -1.050) 13.372 9.610 ( -3.192 13.709 -1.439) 14.149 11.036 ( -3.480 -44.061 5.661) 44.559 12.729 ( -3.369 10.244 -17.293) 20.380 13.997 ( -22.509 3.836 0.271) 22.835 15.182 ( 14.535 17.710 4.297) 23.310======================= Grid point 81 (44/140) =======================q-point: (-0.44 -0.06 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.197 ( 8.238 -13.013 -14.384) 21.074 2.454 ( 14.330 -18.999 -11.168) 26.288 3.368 ( 7.416 -8.890 2.984) 11.955 3.598 ( 6.873 -8.403 8.957) 14.074 3.818 ( 6.659 -14.997 -14.011) 21.577 4.255 ( -6.969 12.939 2.391) 14.890 4.470 ( 7.138 5.074 1.353) 8.862 4.620 ( -3.511 1.901 2.839) 4.898 4.773 ( -7.078 -0.982 0.595) 7.170 5.096 ( -10.678 1.734 -3.360) 11.328 5.486 ( 1.187 -10.736 15.962) 19.273 6.218 ( 14.344 -1.603 -0.334) 14.437 6.502 ( 19.181 -15.130 6.393) 25.253 6.958 ( -1.252 -19.591 0.895) 19.652 8.872 ( 30.558 3.088 1.549) 30.752 9.178 ( -6.676 10.065 -0.988) 12.119 9.768 ( -7.728 12.211 -1.611) 14.540 10.189 ( -1.037 -34.232 8.785) 35.356 12.850 ( -7.994 12.424 -21.527) 26.109 13.667 ( -19.024 7.276 -0.140) 20.369 15.628 ( 5.879 6.553 7.130) 11.329======================= Grid point 86 (45/140) =======================q-point: ( 0.56 -0.06 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.140 ( -15.547 0.639 -2.973) 15.842 3.304 ( -3.925 4.598 1.215) 6.167 3.458 ( 3.831 5.031 0.922) 6.390 3.545 ( 8.006 -0.628 3.813) 8.890 3.971 ( -4.976 -0.085 0.795) 5.039 4.088 ( 4.585 -1.738 -1.955) 5.278 4.288 ( 2.536 19.440 -1.400) 19.655 4.731 ( 0.373 -9.471 0.379) 9.486 4.882 ( -5.998 -9.513 1.586) 11.357 5.073 ( 0.792 -25.912 1.455) 25.965 5.881 ( -1.343 6.199 -1.534) 6.526 6.039 ( 1.505 3.254 -2.978) 4.661 7.503 ( -8.463 22.474 -1.409) 24.056 8.025 ( -13.261 -4.231 0.995) 13.955 8.390 ( 6.320 36.148 0.153) 36.696 8.459 ( 11.163 -5.832 -0.831) 12.622 9.169 ( 3.669 -2.666 0.094) 4.537 12.295 ( -9.521 -4.422 1.863) 10.662 12.584 ( -14.925 -17.731 -0.322) 23.179 13.216 ( 11.657 -15.201 0.350) 19.159 14.794 ( 9.208 11.668 -0.050) 14.864======================= Grid point 87 (46/140) =======================q-point: ( 0.56 -0.06 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.902 ( -14.212 5.726 1.595) 15.405 3.244 ( -11.310 5.961 5.580) 13.949 3.605 ( 3.215 2.482 1.641) 4.381 3.673 ( 7.388 -2.934 -0.365) 7.958 3.924 ( -2.895 2.943 -5.345) 6.753 4.104 ( 0.944 -2.195 -0.306) 2.409 4.431 ( -0.924 -10.689 -0.078) 10.729 4.618 ( -2.292 -0.993 0.854) 2.640 4.669 ( 0.278 -13.565 3.087) 13.915 4.807 ( 4.454 9.071 2.245) 10.352 5.740 ( -4.497 -7.033 -9.997) 13.024 6.338 ( 3.184 14.517 0.448) 14.868 7.581 ( -16.801 1.082 -0.873) 16.858 7.708 ( -16.453 15.880 -2.149) 22.967 8.568 ( 13.191 -8.547 -0.147) 15.719 9.157 ( 10.806 1.026 4.484) 11.745 9.382 ( 5.740 35.052 -3.157) 35.659 11.571 ( -35.329 -8.813 -2.837) 36.522 12.419 ( 4.844 -4.626 6.862) 9.589 13.008 ( 5.057 -18.980 0.161) 19.642 15.195 ( 16.107 1.035 -0.642) 16.152======================= Grid point 88 (47/140) =======================q-point: ( 0.56 -0.06 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.822 ( -10.468 10.468 4.322) 15.422 3.173 ( -8.557 8.557 6.671) 13.818 3.666 ( -2.567 2.567 3.308) 4.912 3.709 ( 8.050 -8.050 -3.521) 11.917 3.928 ( -2.356 2.356 -9.632) 10.192 4.078 ( -0.180 0.180 1.740) 1.759 4.335 ( 4.329 -4.329 2.980) 6.809 4.476 ( 10.175 -10.175 2.464) 14.599 4.606 ( -1.285 1.285 -0.272) 1.837 5.013 ( -5.892 5.892 5.397) 9.927 5.582 ( 0.908 -0.908 -15.333) 15.386 6.561 ( -4.587 4.587 2.958) 7.129 7.341 ( -6.985 6.985 -2.109) 10.101 7.734 ( -19.487 19.487 -3.323) 27.758 8.615 ( 11.254 -11.254 0.101) 15.916 9.224 ( 8.412 -8.412 3.493) 12.399 10.032 ( -15.706 15.706 0.680) 22.223 10.953 ( -17.951 17.951 -5.958) 26.077 12.432 ( 4.840 -4.840 8.629) 11.014 12.842 ( 11.954 -11.954 0.117) 16.906 15.370 ( 10.014 -10.014 -1.039) 14.200======================= Grid point 92 (48/140) =======================q-point: ( 0.32 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.830 ( 0.000 19.328 2.577) 19.499 2.844 ( 0.000 28.364 -2.715) 28.494 3.326 ( -0.000 -1.329 -1.259) 1.831 3.681 ( 0.000 -10.527 4.647) 11.507 3.924 ( -0.000 -7.488 -0.401) 7.499 3.968 ( -0.000 -2.685 -1.787) 3.225 4.289 ( 0.000 4.748 3.979) 6.195 4.676 ( 0.000 9.882 1.511) 9.997 5.251 ( -0.000 -0.327 -0.839) 0.901 5.340 ( -0.000 -1.288 -0.168) 1.299 5.735 ( 0.000 3.534 -0.596) 3.584 6.112 ( 0.000 12.673 0.417) 12.680 6.966 ( -0.000 0.627 -12.283) 12.299 7.688 ( -0.000 -9.843 0.058) 9.843 7.788 ( 0.000 19.211 2.522) 19.376 8.873 ( -0.000 -12.934 -5.899) 14.216 9.318 ( 0.000 -9.997 7.492) 12.493 12.015 ( 0.000 36.493 -7.559) 37.268 12.442 ( 0.000 8.992 10.873) 14.109 14.265 ( -0.000 -0.429 0.004) 0.429 14.489 ( -0.000 -33.729 -0.401) 33.732======================= Grid point 93 (49/140) =======================q-point: ( 0.32 -0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.170 ( 2.486 11.905 0.322) 12.166 3.263 ( -1.291 9.523 -2.192) 9.857 3.361 ( 1.778 -8.400 2.342) 8.900 3.473 ( 2.807 4.332 -0.588) 5.195 3.901 ( 9.220 -2.753 0.665) 9.645 3.996 ( 2.968 1.028 -0.760) 3.231 4.187 ( -0.289 -8.385 -1.320) 8.493 4.913 ( -5.741 9.909 3.102) 11.865 4.984 ( -12.144 0.571 2.205) 12.356 5.525 ( -15.944 2.287 -1.193) 16.152 5.610 ( 12.094 -1.379 0.645) 12.189 6.220 ( -6.970 -3.841 -3.020) 8.513 7.108 ( 18.858 2.387 -1.530) 19.070 7.783 ( 23.404 -6.242 -0.603) 24.229 8.116 ( -2.616 15.776 -0.790) 16.011 8.583 ( -3.366 -13.216 -2.602) 13.884 9.164 ( -1.597 -3.441 4.900) 6.197 12.347 ( -1.423 7.103 -1.865) 7.481 12.892 ( -11.904 36.144 0.738) 38.061 13.514 ( -18.014 -28.079 1.412) 33.391 14.505 ( 17.250 -8.064 0.034) 19.042======================= Grid point 94 (50/140) =======================q-point: (-0.68 -0.07 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.094 ( 2.673 -14.669 1.749) 15.013 3.335 ( 5.129 -1.333 -2.057) 5.685 3.431 ( 6.796 2.784 2.449) 7.741 3.670 ( -6.367 10.740 -7.362) 14.494 3.977 ( -0.858 -5.094 0.720) 5.216 4.048 ( -1.002 3.027 1.648) 3.589 4.255 ( 18.628 -0.249 1.766) 18.713 4.740 ( -7.759 0.928 -0.485) 7.829 4.889 ( -10.057 -1.847 0.490) 10.237 5.099 ( -25.629 2.564 -1.026) 25.777 5.875 ( 2.408 -5.365 -0.996) 5.964 5.976 ( 7.998 -2.721 3.506) 9.146 7.475 ( 22.518 -10.121 1.283) 24.721 8.062 ( -5.265 -14.389 -2.315) 15.495 8.388 ( 37.287 5.683 0.312) 37.719 8.458 ( -6.061 12.703 -0.516) 14.085 9.136 ( -2.072 3.908 2.753) 5.210 12.375 ( -7.175 -10.145 -5.914) 13.761 12.560 ( -14.978 -11.689 2.394) 19.150 13.204 ( -15.726 12.439 1.281) 20.091 14.793 ( 11.657 8.916 0.056) 14.676======================= Grid point 95 (51/140) =======================q-point: (-0.68 -0.07 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.931 ( 6.489 -11.153 -1.307) 12.969 3.362 ( 6.073 -7.807 -6.779) 11.991 3.602 ( 5.687 0.922 3.093) 6.539 3.670 ( -8.517 8.140 -0.316) 11.786 3.849 ( 0.700 -6.938 1.973) 7.247 4.086 ( -1.553 2.383 1.226) 3.097 4.432 ( -4.681 -0.392 -0.105) 4.699 4.655 ( -4.241 0.311 -2.973) 5.189 4.724 ( -13.150 -0.694 -2.473) 13.398 4.818 ( 7.401 5.925 1.365) 9.579 5.586 ( -6.947 -10.404 5.631) 13.719 6.329 ( 16.840 3.412 1.012) 17.212 7.578 ( 3.663 -17.156 -0.667) 17.556 7.659 ( 11.833 -17.396 2.894) 21.237 8.587 ( -8.984 14.092 -1.664) 16.795 9.199 ( -4.068 9.533 0.161) 10.366 9.334 ( 42.520 6.529 1.276) 43.037 11.545 ( -9.297 -37.182 0.350) 38.329 12.532 ( -6.073 8.746 -4.755) 11.662 13.002 ( -18.893 5.518 0.691) 19.694 15.183 ( 1.382 15.137 0.532) 15.209======================= Grid point 96 (52/140) =======================q-point: (-0.68 -0.07 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.895 ( 8.715 -8.715 -2.946) 12.672 3.317 ( 5.506 -5.506 -8.202) 11.310 3.643 ( -6.362 6.362 3.552) 9.673 3.725 ( 3.075 -3.075 -2.598) 5.066 3.752 ( 2.829 -2.829 8.252) 9.171 4.090 ( -1.027 1.027 0.315) 1.486 4.397 ( -2.495 2.495 -3.039) 4.657 4.509 ( -10.465 10.465 -1.108) 14.841 4.644 ( -0.334 0.334 -3.985) 4.013 5.101 ( 6.439 -6.439 -3.506) 9.757 5.301 ( 1.324 -1.324 13.161) 13.294 6.595 ( 4.953 -4.953 -0.741) 7.044 7.304 ( 6.961 -6.961 1.528) 9.962 7.676 ( 19.273 -19.273 2.469) 27.367 8.637 ( -11.842 11.842 -1.719) 16.836 9.249 ( -7.246 7.246 0.275) 10.251 10.044 ( 15.583 -15.583 -0.474) 22.043 10.881 ( 19.213 -19.213 1.911) 27.239 12.565 ( -7.834 7.834 -5.063) 12.181 12.844 ( -11.999 11.999 -0.083) 16.970 15.351 ( -9.138 9.138 0.827) 12.950======================= Grid point 102 (53/140) =======================q-point: ( 0.32 -0.07 -0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.960 ( -20.311 10.520 9.659) 24.829 2.280 ( -21.017 14.343 6.710) 26.315 3.407 ( -11.526 7.784 -1.445) 13.983 3.570 ( -15.333 10.247 9.194) 20.606 3.750 ( -6.146 5.213 -4.663) 9.311 4.310 ( 13.645 -5.625 -2.970) 15.055 4.495 ( 6.259 10.472 -0.370) 12.205 4.687 ( 1.129 -6.762 -4.443) 8.170 4.786 ( 1.548 -9.516 -0.259) 9.645 5.034 ( 1.787 -11.354 2.757) 11.820 5.765 ( -7.445 6.262 -13.158) 16.364 6.164 ( -5.150 11.398 5.096) 13.505 6.623 ( -15.741 13.644 -5.562) 21.561 6.958 ( -18.221 1.268 0.832) 18.284 8.890 ( 1.315 28.699 -0.299) 28.731 9.216 ( 10.437 -6.866 -5.351) 13.591 9.622 ( 9.657 -7.597 11.252) 16.661 10.486 ( -26.117 -0.967 -18.602) 32.079 12.422 ( 5.259 -3.820 21.690) 22.643 13.664 ( 7.265 -19.103 0.168) 20.439 15.744 ( 10.508 3.594 -4.647) 12.039======================= Grid point 105 (54/140) =======================q-point: ( 0.08 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( 0.000 29.585 -0.000) 29.585 1.282 ( 0.000 31.438 -0.000) 31.438 2.165 ( 0.000 50.316 -0.000) 50.316 3.405 ( -0.000 -0.513 0.000) 0.513 3.564 ( 0.000 6.229 -0.000) 6.229 4.217 ( -0.000 -2.507 0.000) 2.507 4.753 ( -0.000 -15.853 0.000) 15.853 5.113 ( -0.000 -8.491 0.000) 8.491 5.279 ( -0.000 -0.149 0.000) 0.149 5.365 ( 0.000 5.175 -0.000) 5.175 5.368 ( 0.000 9.025 -0.000) 9.025 5.368 ( 0.000 0.393 -0.000) 0.393 6.436 ( 0.000 22.369 -0.000) 22.369 6.477 ( 0.000 20.397 -0.000) 20.397 8.216 ( -0.000 -6.099 0.000) 6.099 9.648 ( -0.000 -6.946 0.000) 6.946 9.791 ( -0.000 -10.146 0.000) 10.146 10.469 ( 0.000 12.551 -0.000) 12.551 12.207 ( -0.000 -1.125 0.000) 1.125 14.299 ( -0.000 -0.533 0.000) 0.533 15.814 ( -0.000 -11.430 0.000) 11.430======================= Grid point 106 (55/140) =======================q-point: ( 0.08 -0.08 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.704 ( 5.212 29.176 -0.000) 29.638 1.969 ( 10.235 26.304 -0.000) 28.225 3.164 ( 10.541 37.706 -0.000) 39.152 3.418 ( 2.401 -0.607 0.000) 2.476 3.709 ( 3.006 5.489 -0.000) 6.258 4.262 ( 10.271 -5.243 0.000) 11.532 4.420 ( -2.473 -15.696 0.000) 15.889 4.884 ( -4.889 -7.368 0.000) 8.843 5.017 ( -14.596 -0.833 -0.000) 14.620 5.248 ( -13.415 4.682 -0.000) 14.208 5.644 ( 16.108 0.704 0.000) 16.123 5.853 ( 15.668 12.703 -0.000) 20.170 6.695 ( -9.043 16.762 -0.000) 19.045 6.901 ( 1.040 21.132 -0.000) 21.157 8.361 ( 24.990 -7.074 0.000) 25.972 9.445 ( -3.870 -10.296 0.000) 11.000 9.545 ( -3.648 -10.349 0.000) 10.973 10.778 ( -3.305 23.074 -0.000) 23.309 12.187 ( -0.590 -0.111 -0.000) 0.600 14.055 ( -19.756 -2.455 -0.000) 19.907 15.657 ( 9.816 -16.638 0.000) 19.318======================= Grid point 107 (56/140) =======================q-point: ( 0.08 -0.08 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.345 ( 5.464 25.657 -0.000) 26.232 2.625 ( 10.159 20.335 -0.000) 22.731 3.474 ( 3.617 0.308 0.000) 3.631 3.854 ( 4.428 -1.540 0.000) 4.689 3.886 ( 4.267 18.919 -0.000) 19.394 4.099 ( -1.770 -9.678 0.000) 9.839 4.381 ( 12.904 -4.300 0.000) 13.602 4.720 ( -13.710 -1.393 -0.000) 13.781 4.724 ( -0.222 -2.771 0.000) 2.779 4.992 ( -18.561 0.271 -0.000) 18.563 5.965 ( 15.841 0.234 0.000) 15.842 6.193 ( -2.816 3.864 -0.000) 4.782 7.028 ( 15.138 17.146 -0.000) 22.873 7.302 ( -0.676 19.521 -0.000) 19.532 8.775 ( 31.696 -9.581 0.000) 33.112 9.104 ( -7.671 -13.344 0.000) 15.392 9.300 ( -1.971 -7.343 0.000) 7.603 11.231 ( -6.936 33.153 -0.000) 33.871 12.188 ( -0.814 1.634 -0.000) 1.825 13.537 ( -23.301 -6.157 -0.000) 24.100 15.487 ( 7.115 -18.695 0.000) 20.003======================= Grid point 108 (57/140) =======================q-point: ( 0.08 -0.08 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.873 ( 3.494 19.146 -0.000) 19.462 3.121 ( 6.779 13.762 -0.000) 15.341 3.555 ( 3.575 -0.773 0.000) 3.658 3.691 ( -1.038 -10.402 0.000) 10.453 4.059 ( -1.431 1.815 -0.000) 2.311 4.091 ( 3.952 -2.198 0.000) 4.523 4.475 ( -10.227 2.371 -0.000) 10.498 4.535 ( -21.056 -3.358 -0.000) 21.322 4.627 ( 7.492 2.764 -0.000) 7.986 4.751 ( 5.191 -1.636 0.000) 5.443 6.034 ( -9.218 -4.056 0.000) 10.071 6.262 ( 14.792 0.032 0.000) 14.792 7.616 ( -3.213 16.682 -0.000) 16.989 7.745 ( 21.186 14.392 -0.000) 25.612 8.647 ( -10.467 -15.245 0.000) 18.492 8.969 ( 3.087 -6.324 0.000) 7.038 9.445 ( 33.324 -6.752 0.000) 34.001 11.713 ( -10.211 31.055 -0.000) 32.690 12.214 ( -1.260 3.009 -0.000) 3.262 12.992 ( -18.914 -5.938 -0.000) 19.824 15.208 ( 0.647 -17.312 0.000) 17.324======================= Grid point 109 (58/140) =======================q-point: ( 0.08 -0.08 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.177 ( -1.640 9.278 -0.000) 9.422 3.416 ( 1.463 8.251 -0.000) 8.379 3.442 ( 1.128 -9.213 0.000) 9.282 3.660 ( 2.726 -0.100 0.000) 2.728 3.952 ( -14.882 -5.730 0.000) 15.947 4.043 ( -0.688 -2.526 0.000) 2.618 4.113 ( -6.321 2.756 -0.000) 6.895 4.466 ( -1.685 5.664 -0.000) 5.910 4.679 ( -3.533 -2.543 0.000) 4.353 4.932 ( 12.478 0.790 0.000) 12.503 5.768 ( -7.019 -6.104 0.000) 9.302 6.551 ( 14.093 1.339 0.000) 14.156 7.813 ( -5.576 11.832 -0.000) 13.080 8.144 ( -11.249 -13.515 0.000) 17.584 8.257 ( 14.412 1.730 0.000) 14.515 8.925 ( -1.105 2.040 -0.000) 2.320 10.063 ( 36.171 -2.696 0.000) 36.272 11.931 ( -6.494 8.325 -0.000) 10.558 12.247 ( -2.099 3.531 -0.000) 4.108 12.652 ( -11.595 0.927 -0.000) 11.632 14.890 ( -6.838 -7.812 0.000) 10.382======================= Grid point 110 (59/140) =======================q-point: ( 0.08 -0.08 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.203 ( -4.093 2.678 -0.000) 4.891 3.334 ( 2.744 -5.953 0.000) 6.555 3.421 ( -11.951 4.745 -0.000) 12.858 3.699 ( -4.121 2.644 -0.000) 4.896 3.717 ( 2.994 -0.568 0.000) 3.047 4.026 ( -0.341 0.719 -0.000) 0.796 4.173 ( 2.535 3.042 -0.000) 3.960 4.503 ( -3.538 -5.667 0.000) 6.681 4.533 ( -1.341 3.383 -0.000) 3.639 5.163 ( 5.849 3.110 -0.000) 6.624 5.554 ( -0.810 -7.276 0.000) 7.321 6.839 ( 11.394 0.730 0.000) 11.417 7.659 ( -5.021 -10.415 0.000) 11.562 7.952 ( -9.415 10.779 -0.000) 14.311 8.412 ( 8.485 -6.021 0.000) 10.404 8.981 ( -0.867 3.633 -0.000) 3.735 10.574 ( 15.094 0.170 0.000) 15.095 11.954 ( 13.592 -9.783 0.000) 16.746 12.266 ( -2.926 3.428 -0.000) 4.507 12.460 ( -7.689 -2.097 -0.000) 7.970 14.696 ( -12.525 7.540 -0.000) 14.620======================= Grid point 118 (60/140) =======================q-point: (-0.16 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.814 ( -0.000 -26.740 -14.893) 30.607 0.915 ( -0.000 -21.653 -25.045) 33.107 1.435 ( -0.000 -39.125 -33.291) 51.372 3.361 ( 0.000 -0.017 5.229) 5.229 3.430 ( 0.000 -5.291 3.627) 6.415 4.266 ( -0.000 1.219 -1.412) 1.865 4.683 ( 0.000 -21.835 21.573) 30.695 5.058 ( 0.000 12.778 3.518) 13.253 5.211 ( 0.000 -2.591 1.913) 3.221 5.255 ( -0.000 -1.425 -1.447) 2.031 5.302 ( -0.000 -1.933 -1.610) 2.515 5.412 ( 0.000 1.883 5.899) 6.193 6.064 ( -0.000 -5.199 1.098) 5.314 6.391 ( -0.000 -1.078 -7.571) 7.648 8.306 ( 0.000 3.131 -0.117) 3.133 9.171 ( 0.000 -46.907 41.684) 62.752 9.691 ( 0.000 3.701 4.473) 5.805 10.315 ( -0.000 11.594 -16.121) 19.857 13.266 ( -0.000 43.623 -50.182) 66.492 14.307 ( 0.000 0.300 -0.001) 0.300 15.607 ( 0.000 -15.646 26.127) 30.454======================= Grid point 122 (61/140) =======================q-point: (-0.16 -0.09 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.533 ( 17.762 9.781 -3.939) 20.656 2.875 ( 15.500 10.326 -4.736) 19.217 3.554 ( 1.918 3.520 -1.621) 4.324 3.875 ( -7.235 -2.183 1.591) 7.722 3.992 ( 5.081 2.950 -1.526) 6.070 4.047 ( 1.479 1.725 4.685) 5.207 4.460 ( -2.831 -10.204 1.180) 10.655 4.573 ( 0.404 5.274 1.222) 5.429 4.677 ( -5.614 -15.264 -2.687) 16.484 4.791 ( 0.180 5.593 -3.003) 6.351 5.912 ( 2.350 -2.913 13.436) 13.947 6.338 ( -0.926 9.207 -5.412) 10.720 7.292 ( 15.071 3.824 1.582) 15.629 7.392 ( 19.986 19.402 1.775) 27.911 8.847 ( -11.830 -9.088 4.353) 15.540 9.243 ( -10.833 -2.053 -8.695) 14.042 9.518 ( -0.845 29.191 1.036) 29.221 11.005 ( 31.386 -3.093 9.123) 32.831 12.300 ( -1.690 -2.366 -11.371) 11.737 13.134 ( -8.744 -18.357 -0.217) 20.335 15.517 ( -14.136 -2.283 1.340) 14.382======================= Grid point 123 (62/140) =======================q-point: (-0.16 -0.09 0.47)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( 11.723 5.863 -1.843) 13.236 3.265 ( 9.477 4.823 -2.615) 10.951 3.597 ( -8.095 -1.852 1.732) 8.483 3.659 ( 0.386 0.584 -0.907) 1.146 4.039 ( -4.101 -5.458 3.024) 7.467 4.073 ( -0.334 -3.565 1.077) 3.739 4.168 ( -6.128 -6.997 -2.792) 9.711 4.368 ( 3.611 -5.381 -1.508) 6.654 4.662 ( 0.467 -0.431 2.725) 2.798 4.970 ( 0.828 10.248 -4.439) 11.199 5.787 ( -2.771 -6.788 8.098) 10.924 6.548 ( 1.486 11.222 -2.640) 11.624 7.563 ( 11.787 -0.836 1.161) 11.873 8.106 ( 13.133 17.112 1.221) 21.605 8.401 ( -13.424 -11.452 1.870) 17.744 8.990 ( -5.467 -4.473 -4.238) 8.238 10.118 ( -1.877 31.575 0.252) 31.631 11.541 ( 25.954 0.090 4.230) 26.297 12.247 ( -0.446 -1.409 -4.706) 4.933 12.682 ( -4.242 -13.717 -0.404) 14.364 15.129 ( -14.649 -8.232 0.159) 16.805======================= Grid point 124 (63/140) =======================q-point: (-0.16 -0.09 0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.176 ( 3.606 -0.507 -2.732) 4.552 3.371 ( 0.999 -7.051 -0.172) 7.124 3.415 ( -5.528 -1.905 3.003) 6.573 3.685 ( -1.795 -5.094 -0.143) 5.403 3.707 ( 0.348 0.343 0.509) 0.706 4.061 ( -0.369 0.224 -3.555) 3.581 4.144 ( 2.445 2.769 -2.834) 4.656 4.423 ( 3.659 -0.177 3.605) 5.140 4.559 ( -4.888 -4.413 4.472) 7.960 5.178 ( 2.334 7.040 -6.012) 9.547 5.616 ( -3.564 -3.731 4.961) 7.158 6.811 ( 2.881 11.174 -1.261) 11.608 7.717 ( 7.635 -2.963 1.130) 8.267 7.924 ( -11.284 -10.915 -0.208) 15.700 8.501 ( 1.483 8.522 -2.377) 8.971 8.894 ( 1.309 -1.137 1.632) 2.382 10.570 ( 0.324 14.875 -0.073) 14.879 11.984 ( 7.064 12.842 1.109) 14.698 12.218 ( -0.583 -0.451 -0.356) 0.818 12.470 ( 2.907 -8.540 -0.839) 9.060 14.693 ( -7.377 -12.594 -0.044) 14.596======================= Grid point 125 (64/140) =======================q-point: ( 0.84 -0.09 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.185 ( 1.635 -1.635 -3.928) 4.558 3.232 ( 5.591 -5.591 0.055) 7.908 3.349 ( -1.896 1.896 3.713) 4.579 3.659 ( 1.162 -1.162 -1.164) 2.013 3.733 ( -0.741 0.741 2.094) 2.342 4.069 ( 0.269 -0.269 -5.039) 5.053 4.245 ( -0.358 0.358 -3.472) 3.509 4.410 ( -0.927 0.927 6.291) 6.426 4.460 ( 1.457 -1.457 4.467) 4.919 5.284 ( 0.538 -0.538 -7.374) 7.413 5.534 ( -2.524 2.524 4.916) 6.075 6.998 ( -4.079 4.079 -0.189) 5.771 7.632 ( -1.434 1.434 -1.487) 2.515 7.783 ( 6.727 -6.727 1.078) 9.574 8.571 ( -3.562 3.562 -4.610) 6.828 8.921 ( 1.193 -1.193 4.481) 4.788 10.705 ( -1.719 1.719 0.041) 2.431 12.203 ( -3.149 3.149 1.041) 4.574 12.267 ( -5.576 5.576 -1.318) 7.995 12.368 ( 0.878 -0.878 0.180) 1.254 14.475 ( 7.800 -7.800 0.039) 11.031======================= Grid point 131 (65/140) =======================q-point: (-0.40 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.382 ( -0.000 -19.809 -6.142) 20.740 2.515 ( -0.000 -21.854 -6.608) 22.831 3.279 ( 0.000 -0.799 4.495) 4.565 3.678 ( 0.000 -8.067 5.100) 9.544 4.061 ( 0.000 6.901 -0.187) 6.904 4.102 ( -0.000 -11.183 -5.418) 12.426 4.213 ( -0.000 -2.771 -12.594) 12.896 4.655 ( 0.000 6.776 0.346) 6.785 5.223 ( 0.000 -0.477 1.790) 1.852 5.301 ( 0.000 -2.644 3.800) 4.630 5.651 ( 0.000 -3.327 1.509) 3.654 5.866 ( -0.000 -13.461 -1.014) 13.499 6.454 ( 0.000 -14.929 21.380) 26.077 7.467 ( -0.000 -19.613 -0.025) 19.613 7.890 ( 0.000 10.354 -0.124) 10.355 9.071 ( 0.000 13.194 -1.097) 13.240 9.641 ( 0.000 14.042 -1.277) 14.100 11.071 ( -0.000 -44.726 5.610) 45.076 12.763 ( -0.000 10.738 -18.091) 21.038 14.275 ( 0.000 0.606 -0.007) 0.606 14.982 ( 0.000 21.258 5.132) 21.869======================= Grid point 132 (66/140) =======================q-point: (-0.40 -0.10 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.075 ( 4.274 -14.816 -16.267) 22.414 2.193 ( 11.679 -22.783 -10.064) 27.509 3.264 ( 2.466 -9.877 3.630) 10.808 3.449 ( 7.895 -16.578 3.668) 18.725 3.736 ( 2.125 -14.793 -12.496) 19.481 4.261 ( 7.365 6.977 -0.383) 10.152 4.371 ( -1.370 10.813 2.260) 11.132 4.734 ( -5.595 3.403 1.174) 6.653 4.968 ( -12.621 0.415 4.010) 13.249 5.296 ( -7.972 -4.326 -0.510) 9.084 5.455 ( 1.549 -9.289 7.497) 12.037 5.903 ( 17.122 -8.018 0.230) 18.908 6.225 ( 8.537 -11.398 15.148) 20.791 7.020 ( -4.167 -21.041 0.759) 21.463 8.327 ( 23.375 7.606 1.574) 24.632 9.278 ( -3.531 10.918 -0.924) 11.512 9.884 ( -4.115 13.026 -0.564) 13.672 10.231 ( -2.186 -37.230 6.703) 37.891 12.978 ( -4.879 15.438 -24.539) 29.399 14.055 ( -19.491 2.598 0.124) 19.664 15.442 ( 12.013 8.603 9.555) 17.596======================= Grid point 133 (67/140) =======================q-point: (-0.40 -0.10 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.980 ( 9.721 -9.721 -21.092) 25.177 2.090 ( 18.526 -18.526 -13.075) 29.281 3.078 ( 18.480 -18.480 -2.579) 26.261 3.474 ( 5.941 -5.941 9.869) 12.961 3.588 ( 8.020 -8.020 -11.643) 16.254 4.492 ( -8.498 8.498 1.947) 12.174 4.569 ( -2.051 2.051 5.329) 6.067 4.587 ( 2.064 -2.064 -0.861) 3.043 4.799 ( -6.086 6.086 4.519) 9.721 5.152 ( -4.154 4.154 -3.194) 6.687 5.313 ( 6.271 -6.271 16.824) 19.018 5.996 ( 17.044 -17.044 -1.062) 24.127 6.377 ( 5.040 -5.040 5.947) 9.283 6.629 ( 10.867 -10.867 1.569) 15.448 8.803 ( 12.405 -12.405 -0.843) 17.563 9.327 ( -4.832 4.832 2.501) 7.276 9.655 ( 14.085 -14.085 18.820) 27.403 10.039 ( -11.250 11.250 -11.234) 19.476 13.105 ( -13.190 13.190 -26.892) 32.728 13.841 ( -11.266 11.266 -0.172) 15.934 15.656 ( 3.676 -3.676 12.068) 13.140======================= Grid point 138 (68/140) =======================q-point: ( 0.60 -0.10 -0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.167 ( -12.927 1.992 -0.900) 13.111 3.386 ( 3.906 3.311 1.329) 5.290 3.478 ( -0.484 -1.947 3.401) 3.948 3.594 ( 4.100 4.535 -1.248) 6.240 3.981 ( -3.152 1.008 -1.054) 3.473 4.058 ( 3.220 -0.895 -0.881) 3.456 4.476 ( -2.588 -18.287 -0.319) 18.472 4.622 ( -0.152 -10.704 0.688) 10.727 4.692 ( 1.394 11.629 1.834) 11.855 4.729 ( 1.102 -3.832 0.116) 3.990 5.797 ( -1.466 -7.717 -3.468) 8.587 6.294 ( 1.192 15.765 0.079) 15.810 7.880 ( -12.363 5.763 -1.399) 13.712 7.950 ( -7.525 7.528 0.497) 10.656 8.317 ( 11.269 -8.475 -0.580) 14.112 8.990 ( 5.369 7.086 2.172) 9.152 9.298 ( 2.461 32.722 -1.378) 32.844 12.119 ( -19.305 -14.028 -0.789) 23.876 12.334 ( 4.966 -6.436 2.058) 8.386 12.938 ( 2.131 -13.785 0.122) 13.949 14.934 ( 8.552 2.539 -0.040) 8.921======================= Grid point 139 (69/140) =======================q-point: ( 0.60 -0.10 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.024 ( -10.161 6.598 2.460) 12.362 3.331 ( -7.695 2.840 4.070) 9.157 3.552 ( 8.025 -4.213 -2.404) 9.377 3.692 ( 0.148 1.494 2.197) 2.661 3.932 ( 1.193 -5.113 -6.538) 8.386 4.083 ( 0.091 0.026 0.377) 0.389 4.232 ( 5.801 -4.788 3.522) 8.306 4.406 ( -2.193 -9.593 2.631) 10.186 4.613 ( 0.665 -1.926 -1.672) 2.636 5.059 ( 0.515 12.804 4.010) 13.427 5.602 ( -2.442 -6.650 -10.286) 12.490 6.596 ( 0.100 11.574 1.992) 11.744 7.536 ( -12.452 -1.606 -1.469) 12.641 8.065 ( -14.352 17.230 -3.071) 22.633 8.380 ( 12.905 -10.765 -0.059) 16.806 9.069 ( 7.290 -5.668 3.449) 9.857 10.113 ( 2.402 33.033 -0.275) 33.121 11.467 ( -28.910 0.383 -3.006) 29.069 12.343 ( 4.520 -3.093 4.946) 7.380 12.688 ( 3.704 -13.990 0.151) 14.472 15.125 ( 14.195 -7.947 -0.280) 16.271======================= Grid point 144 (70/140) =======================q-point: ( 0.36 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.142 ( 0.000 12.160 1.112) 12.211 3.293 ( -0.000 -2.217 -0.373) 2.248 3.331 ( -0.000 6.419 -2.003) 6.724 3.446 ( 0.000 3.188 1.247) 3.423 3.785 ( -0.000 -5.954 -0.434) 5.970 3.981 ( -0.000 2.452 -0.957) 2.632 4.194 ( -0.000 -8.745 -0.538) 8.761 4.964 ( 0.000 14.022 6.110) 15.296 5.242 ( -0.000 -0.562 -0.297) 0.636 5.295 ( -0.000 -3.437 0.457) 3.467 5.771 ( -0.000 -0.029 -2.164) 2.164 6.301 ( 0.000 5.881 0.134) 5.882 6.895 ( -0.000 -7.245 -4.257) 8.404 7.539 ( -0.000 -4.620 0.018) 4.620 8.143 ( 0.000 16.298 -1.029) 16.330 8.616 ( -0.000 -13.135 -2.845) 13.440 9.180 ( 0.000 -3.679 5.389) 6.525 12.361 ( -0.000 6.996 -1.793) 7.222 13.007 ( 0.000 40.726 0.898) 40.736 13.769 ( -0.000 -40.354 1.201) 40.372 14.259 ( -0.000 -0.152 0.001) 0.152======================= Grid point 145 (71/140) =======================q-point: (-0.64 -0.11 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.060 ( 0.820 -16.282 3.933) 16.770 3.247 ( 3.680 -5.055 -1.726) 6.487 3.316 ( 4.742 0.871 1.735) 5.124 3.754 ( -2.177 11.332 -9.392) 14.878 3.932 ( 12.001 6.199 0.022) 13.507 4.008 ( -1.042 -5.327 -0.718) 5.475 4.071 ( -1.032 5.319 2.654) 6.034 4.936 ( -12.394 -2.701 0.526) 12.696 5.052 ( -6.822 0.876 1.918) 7.140 5.543 ( -9.587 -0.489 -1.758) 9.760 5.583 ( 9.401 -1.172 1.534) 9.597 6.097 ( -11.421 -8.173 1.576) 14.132 7.028 ( 22.962 -10.712 1.619) 25.390 7.771 ( 22.899 4.967 -0.161) 23.432 8.163 ( -3.042 -13.947 -2.440) 14.482 8.548 ( -3.159 12.642 -0.681) 13.049 9.174 ( -1.516 4.510 3.868) 6.132 12.454 ( -2.349 1.069 -7.186) 7.635 12.837 ( -11.000 -34.422 4.020) 36.359 13.535 ( -18.276 25.821 0.512) 31.638 14.505 ( 17.142 7.749 0.034) 18.812======================= Grid point 146 (72/140) =======================q-point: (-0.64 -0.11 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.823 ( 4.556 -13.013 -0.627) 13.802 3.218 ( 8.236 -9.629 -5.953) 13.999 3.444 ( 8.824 -1.360 4.324) 9.920 3.803 ( 0.235 -3.899 -1.236) 4.097 3.893 ( -8.189 3.934 -3.089) 9.596 4.133 ( -2.446 4.303 0.738) 5.004 4.307 ( 11.165 4.950 3.918) 12.827 4.745 ( -3.043 -2.357 -1.433) 4.107 4.803 ( -9.374 -4.465 -3.469) 10.947 5.129 ( -21.777 0.569 -1.874) 21.865 5.710 ( -5.125 -10.712 4.967) 12.872 5.990 ( 17.014 3.019 4.555) 17.870 7.190 ( 23.477 -18.012 1.724) 29.640 7.720 ( -5.096 -19.415 -0.477) 20.078 8.541 ( 36.867 8.913 1.318) 37.952 8.738 ( -5.843 14.655 -2.445) 15.965 9.276 ( -3.452 10.244 2.439) 11.082 11.734 ( -9.402 -42.234 -0.296) 43.269 12.648 ( -5.634 10.181 -5.502) 12.871 13.407 ( -22.808 8.027 0.703) 24.189 15.064 ( 10.840 16.596 0.819) 19.840======================= Grid point 147 (73/140) =======================q-point: (-0.64 -0.11 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.734 ( 7.755 -9.249 -4.387) 12.842 3.183 ( 8.630 -10.572 -10.619) 17.292 3.578 ( 9.079 -3.012 5.648) 11.109 3.695 ( 2.758 -9.121 4.359) 10.479 3.832 ( -10.322 8.837 1.083) 13.631 4.118 ( -2.116 0.731 -0.614) 2.321 4.459 ( -3.609 2.544 -0.695) 4.470 4.623 ( 2.923 -2.152 -6.179) 7.167 4.751 ( -10.196 2.552 -1.071) 10.564 4.919 ( 4.423 4.352 -0.321) 6.214 5.367 ( -5.268 -11.684 11.279) 17.073 6.401 ( 14.531 3.390 1.009) 14.956 7.238 ( 10.281 -17.810 0.292) 20.567 7.291 ( 10.690 -19.947 2.745) 22.797 8.843 ( -9.315 12.317 -2.580) 15.657 9.366 ( 2.373 8.107 3.951) 9.325 9.482 ( 29.363 6.640 -1.641) 30.149 10.780 ( -3.667 -39.309 1.472) 39.507 12.724 ( -8.514 11.074 -7.478) 15.844 13.139 ( -18.269 8.873 0.102) 20.310 15.445 ( -0.201 10.767 1.678) 10.899======================= Grid point 154 (74/140) =======================q-point: ( 0.36 -0.11 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.211 ( -15.214 15.214 7.228) 22.698 2.571 ( -15.644 15.644 5.954) 22.911 3.506 ( -3.225 3.225 0.065) 4.561 3.804 ( -12.433 12.433 6.951) 18.906 3.863 ( -5.481 5.481 -4.860) 9.148 4.160 ( 9.085 -9.085 -4.241) 13.530 4.539 ( 4.851 -4.851 -3.365) 7.641 4.615 ( 3.859 -3.859 -1.320) 5.614 4.719 ( -3.826 3.826 1.586) 5.639 4.839 ( 8.341 -8.341 3.716) 12.367 5.852 ( -3.577 3.577 -15.794) 16.584 6.314 ( -4.158 4.158 7.556) 9.574 6.981 ( -20.885 20.885 -3.013) 29.689 7.057 ( -9.474 9.474 -1.369) 13.467 9.055 ( 9.625 -9.625 -4.931) 14.478 9.366 ( -16.948 16.948 0.663) 23.977 9.451 ( 9.239 -9.239 10.490) 16.755 10.565 ( -12.123 12.123 -15.515) 23.122 12.350 ( 3.375 -3.375 16.620) 17.292 13.347 ( 13.592 -13.592 0.143) 19.222 15.718 ( 6.186 -6.186 -2.844) 9.199======================= Grid point 157 (75/140) =======================q-point: ( 0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( 0.000 31.243 -0.000) 31.243 1.861 ( 0.000 28.382 -0.000) 28.382 3.058 ( 0.000 42.045 -0.000) 42.045 3.392 ( -0.000 -0.912 0.000) 0.912 3.680 ( 0.000 5.367 -0.000) 5.367 4.153 ( -0.000 -4.164 0.000) 4.164 4.444 ( -0.000 -16.022 0.000) 16.022 4.935 ( -0.000 -9.524 0.000) 9.524 5.275 ( -0.000 -0.251 0.000) 0.251 5.371 ( -0.000 -0.069 0.000) 0.069 5.492 ( 0.000 7.180 -0.000) 7.180 5.578 ( 0.000 12.511 -0.000) 12.511 6.836 ( 0.000 17.561 -0.000) 17.561 6.893 ( 0.000 22.307 -0.000) 22.307 8.072 ( -0.000 -8.661 0.000) 8.661 9.482 ( -0.000 -10.211 0.000) 10.211 9.580 ( -0.000 -11.339 0.000) 11.339 10.812 ( 0.000 23.653 -0.000) 23.653 12.193 ( -0.000 -0.161 0.000) 0.161 14.287 ( -0.000 -0.643 0.000) 0.643 15.525 ( -0.000 -18.733 0.000) 18.733======================= Grid point 158 (76/140) =======================q-point: ( 0.12 -0.12 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.279 ( 1.700 30.075 -0.000) 30.123 2.450 ( 7.357 23.322 -0.000) 24.455 3.404 ( 3.201 -0.858 0.000) 3.314 3.777 ( 2.893 0.383 0.000) 2.918 3.811 ( 3.110 28.499 -0.000) 28.668 4.135 ( -1.480 -12.779 0.000) 12.865 4.152 ( 9.415 -5.768 0.000) 11.041 4.742 ( -1.153 -6.898 0.000) 6.994 5.002 ( -15.306 -0.765 -0.000) 15.325 5.351 ( -18.281 5.693 -0.000) 19.147 5.647 ( 16.811 -0.386 0.000) 16.815 6.089 ( 13.563 11.143 -0.000) 17.554 6.946 ( -6.328 9.111 -0.000) 11.093 7.319 ( -0.856 21.918 -0.000) 21.934 8.193 ( 26.400 -10.104 0.000) 28.268 9.217 ( -3.999 -13.258 0.000) 13.848 9.348 ( -2.040 -9.670 0.000) 9.883 11.345 ( -4.445 35.173 -0.000) 35.452 12.202 ( -0.590 1.819 -0.000) 1.913 13.998 ( -22.801 -3.844 -0.000) 23.123 15.274 ( 13.726 -22.679 0.000) 26.509======================= Grid point 159 (77/140) =======================q-point: ( 0.12 -0.12 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.835 ( 0.365 24.516 -0.000) 24.519 2.985 ( 7.092 16.548 -0.000) 18.003 3.477 ( 4.505 -0.246 0.000) 4.512 3.685 ( 1.499 -12.999 0.000) 13.085 4.024 ( 2.321 -0.477 0.000) 2.370 4.086 ( -0.480 1.397 -0.000) 1.477 4.365 ( 13.150 1.199 0.000) 13.204 4.701 ( 1.349 2.312 -0.000) 2.677 4.708 ( -13.486 0.064 -0.000) 13.486 5.011 ( -24.167 1.509 -0.000) 24.214 5.957 ( 16.561 -0.919 0.000) 16.587 6.206 ( -7.656 -2.610 -0.000) 8.089 7.330 ( 20.216 13.722 -0.000) 24.434 7.683 ( -3.434 19.674 -0.000) 19.972 8.564 ( 32.654 -11.372 0.000) 34.577 8.823 ( -7.599 -15.598 0.000) 17.351 9.168 ( 0.486 -5.998 0.000) 6.017 11.925 ( -10.687 36.890 -0.000) 38.407 12.240 ( -1.309 3.882 -0.000) 4.097 13.401 ( -23.238 -8.735 0.000) 24.826 15.101 ( 10.389 -19.933 0.000) 22.478======================= Grid point 160 (78/140) =======================q-point: ( 0.12 -0.12 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.212 ( -1.962 15.071 -0.000) 15.198 3.349 ( 4.782 9.733 -0.000) 10.844 3.407 ( 2.299 -11.480 0.000) 11.708 3.608 ( 2.752 -0.732 0.000) 2.847 4.040 ( 0.906 -2.268 0.000) 2.442 4.046 ( -1.153 -2.823 0.000) 3.049 4.499 ( -23.724 -0.880 -0.000) 23.740 4.546 ( -6.746 4.508 -0.000) 8.114 4.652 ( 13.625 -0.428 0.000) 13.632 4.746 ( -3.475 1.516 -0.000) 3.791 5.925 ( -8.893 -7.215 0.000) 11.452 6.259 ( 16.046 -0.024 0.000) 16.046 7.928 ( 19.407 3.504 0.000) 19.721 7.931 ( -6.342 14.908 -0.000) 16.201 8.348 ( -9.703 -14.789 0.000) 17.688 8.910 ( 7.211 1.185 0.000) 7.308 9.317 ( 34.076 -5.637 0.000) 34.539 12.184 ( -17.915 13.958 -0.000) 22.711 12.292 ( -2.521 5.112 -0.000) 5.700 12.897 ( -13.504 -3.494 -0.000) 13.948 14.934 ( 2.503 -8.738 0.000) 9.089======================= Grid point 161 (79/140) =======================q-point: ( 0.12 -0.12 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.235 ( 2.959 -6.844 0.000) 7.456 3.350 ( -6.501 3.293 -0.000) 7.288 3.553 ( -0.129 5.668 -0.000) 5.670 3.642 ( 4.575 -1.303 0.000) 4.757 3.867 ( -10.860 -3.272 -0.000) 11.342 4.028 ( 0.068 0.647 -0.000) 0.651 4.183 ( -7.005 4.607 -0.000) 8.384 4.569 ( -2.529 4.942 -0.000) 5.552 4.597 ( -5.926 -5.454 0.000) 8.054 4.969 ( 13.512 3.045 0.000) 13.851 5.624 ( -5.880 -9.000 0.000) 10.751 6.581 ( 14.950 1.958 0.000) 15.077 7.787 ( -7.735 -13.959 0.000) 15.959 8.141 ( -9.833 12.583 -0.000) 15.969 8.191 ( 14.300 -7.879 0.000) 16.327 9.006 ( -1.589 5.526 -0.000) 5.750 10.050 ( 37.667 1.635 0.000) 37.702 11.883 ( -6.285 -13.504 0.000) 14.895 12.333 ( -3.926 5.395 -0.000) 6.673 12.650 ( -11.626 -0.982 -0.000) 11.667 14.891 ( -6.687 7.692 -0.000) 10.192======================= Grid point 162 (80/140) =======================q-point: ( 0.12 0.88 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.212 ( 6.359 -6.359 0.000) 8.994 3.275 ( -4.826 4.826 -0.000) 6.825 3.549 ( -7.490 7.490 -0.000) 10.592 3.690 ( 2.228 -2.228 0.000) 3.151 3.753 ( -2.587 2.587 -0.000) 3.658 4.040 ( -0.660 0.660 -0.000) 0.933 4.231 ( -2.758 2.758 -0.000) 3.901 4.422 ( 1.264 -1.264 0.000) 1.788 4.595 ( -3.076 3.076 -0.000) 4.350 5.213 ( 0.275 -0.275 0.000) 0.389 5.400 ( 6.385 -6.385 0.000) 9.029 6.803 ( 5.329 -5.329 0.000) 7.536 7.507 ( 4.280 -4.280 0.000) 6.053 8.177 ( -11.989 11.989 -0.000) 16.954 8.244 ( 11.333 -11.333 0.000) 16.027 9.050 ( -3.560 3.560 -0.000) 5.035 10.525 ( 8.450 -8.450 0.000) 11.950 11.631 ( 19.349 -19.349 0.000) 27.363 12.347 ( -4.965 4.965 -0.000) 7.021 12.487 ( -6.003 6.003 -0.000) 8.490 14.913 ( -12.637 12.637 -0.000) 17.872======================= Grid point 171 (81/140) =======================q-point: (-0.13 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.487 ( -0.000 0.000 -25.080) 25.080 0.487 ( -0.000 0.000 -25.080) 25.080 1.080 ( -0.000 0.000 -56.459) 56.459 3.361 ( 0.000 -0.000 5.456) 5.456 3.361 ( 0.000 -0.000 5.456) 5.456 4.278 ( -0.000 0.000 -1.515) 1.515 4.278 ( -0.000 0.000 -1.515) 1.515 5.181 ( 0.000 -0.000 0.907) 0.907 5.181 ( 0.000 -0.000 0.907) 0.907 5.288 ( -0.000 0.000 -0.655) 0.655 5.288 ( -0.000 0.000 -0.655) 0.655 5.437 ( 0.000 -0.000 7.088) 7.088 5.959 ( 0.000 -0.000 0.105) 0.105 6.637 ( 0.000 -0.000 16.907) 16.907 8.337 ( -0.000 0.000 -0.118) 0.118 8.337 ( -0.000 0.000 -0.118) 0.118 9.729 ( 0.000 -0.000 4.356) 4.356 10.449 ( -0.000 0.000 -18.500) 18.500 14.310 ( -0.000 0.000 -0.000) 0.000 14.310 ( -0.000 0.000 -0.000) 0.000 14.994 ( 0.000 -0.000 4.705) 4.705======================= Grid point 175 (82/140) =======================q-point: (-0.13 -0.12 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.747 ( 12.017 12.017 -3.183) 17.290 3.074 ( 10.217 10.217 -3.671) 14.909 3.611 ( 2.467 2.467 -2.175) 4.111 3.769 ( -7.475 -7.475 2.487) 10.859 4.036 ( 1.527 1.527 -2.131) 3.034 4.104 ( 1.596 1.596 8.730) 9.017 4.294 ( -6.476 -6.476 -1.303) 9.251 4.413 ( -10.221 -10.221 -4.255) 15.068 4.636 ( 2.113 2.113 2.045) 3.620 4.916 ( 5.107 5.107 -4.232) 8.371 5.844 ( -3.363 -3.363 11.484) 12.429 6.487 ( 5.401 5.401 -4.444) 8.836 7.376 ( 6.997 6.997 1.460) 10.002 7.788 ( 19.203 19.203 2.075) 27.236 8.646 ( -11.715 -11.715 3.190) 16.872 9.119 ( -7.377 -7.377 -6.703) 12.400 10.021 ( 15.834 15.834 -0.488) 22.397 11.092 ( 15.223 15.223 7.561) 22.817 12.263 ( -1.341 -1.341 -8.209) 8.425 12.840 ( -11.909 -11.909 -0.083) 16.842 15.387 ( -10.814 -10.814 0.648) 15.307======================= Grid point 176 (83/140) =======================q-point: (-0.13 -0.12 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.091 ( 5.250 5.250 -2.334) 7.783 3.339 ( 2.732 2.732 -1.361) 4.097 3.521 ( -5.144 -5.144 3.026) 7.880 3.686 ( 1.378 1.378 -0.483) 2.008 3.805 ( -10.543 -10.543 1.073) 14.949 4.073 ( 0.224 0.224 -1.406) 1.442 4.118 ( -0.934 -0.934 -4.760) 4.940 4.358 ( 2.661 2.661 3.172) 4.922 4.632 ( -2.661 -2.661 3.816) 5.359 5.116 ( 4.877 4.877 -5.979) 9.128 5.683 ( -4.040 -4.040 7.042) 9.069 6.722 ( 6.681 6.681 -2.226) 9.706 7.593 ( 4.202 4.202 1.418) 6.109 8.164 ( -12.617 -12.617 0.698) 17.856 8.380 ( 10.683 10.683 0.207) 15.110 8.913 ( -3.013 -3.013 -1.758) 4.609 10.509 ( 8.806 8.806 -0.270) 12.457 11.718 ( 16.470 16.470 3.317) 23.528 12.232 ( -0.381 -0.381 -3.456) 3.498 12.483 ( -6.099 -6.099 -0.062) 8.625 14.913 ( -13.068 -13.068 -0.017) 18.481======================= Grid point 177 (84/140) =======================q-point: (-0.13 -0.12 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.170 ( 0.056 0.056 -3.688) 3.689 3.226 ( -4.869 -4.869 -0.112) 6.886 3.382 ( -1.642 -1.642 4.261) 4.853 3.645 ( 0.074 0.074 -1.726) 1.729 3.731 ( 0.884 0.884 1.895) 2.271 4.063 ( 0.171 0.171 -5.250) 5.255 4.207 ( 3.269 3.269 -2.899) 5.457 4.435 ( 1.073 1.073 5.026) 5.250 4.472 ( -4.399 -4.399 5.164) 8.085 5.258 ( 2.064 2.064 -7.052) 7.632 5.573 ( -1.464 -1.464 5.177) 5.576 6.980 ( 5.598 5.598 -0.937) 7.971 7.701 ( 1.390 1.390 1.352) 2.386 7.733 ( -8.136 -8.136 -1.028) 11.551 8.594 ( 1.384 1.384 -4.345) 4.765 8.897 ( 1.144 1.144 4.140) 4.445 10.703 ( 1.916 1.916 -0.042) 2.710 12.198 ( 2.246 2.246 0.557) 3.224 12.281 ( 6.723 6.723 -0.505) 9.521 12.360 ( -1.009 -1.009 -0.177) 1.438 14.473 ( -7.670 -7.670 -0.028) 10.847======================= Grid point 184 (85/140) =======================q-point: (-0.37 -0.13 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( -0.000 -15.806 -16.936) 23.166 2.063 ( -0.000 -24.710 -9.071) 26.323 3.261 ( 0.000 -0.988 6.190) 6.269 3.348 ( -0.000 -29.541 -1.851) 29.599 3.718 ( -0.000 -13.778 -11.003) 17.632 4.176 ( 0.000 5.035 -0.938) 5.122 4.389 ( 0.000 11.488 2.332) 11.723 4.791 ( 0.000 5.439 0.209) 5.443 5.212 ( 0.000 -0.645 2.304) 2.392 5.230 ( 0.000 -4.621 7.636) 8.925 5.572 ( -0.000 -5.237 -0.985) 5.329 5.622 ( -0.000 -11.487 -1.529) 11.588 6.155 ( 0.000 -14.107 21.663) 25.851 7.074 ( -0.000 -21.128 1.959) 21.219 8.076 ( 0.000 8.683 -0.148) 8.684 9.312 ( 0.000 11.184 -0.913) 11.221 9.924 ( 0.000 13.185 -0.154) 13.186 10.254 ( -0.000 -37.371 5.978) 37.846 13.027 ( -0.000 16.514 -25.639) 30.497 14.287 ( 0.000 0.641 -0.006) 0.641 15.284 ( 0.000 9.823 10.904) 14.676======================= Grid point 185 (86/140) =======================q-point: (-0.37 -0.13 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.751 ( 15.524 -22.096 -13.108) 30.018 1.820 ( 6.561 -13.032 -23.852) 27.961 2.780 ( 10.406 -30.419 -13.339) 34.808 3.325 ( 7.622 -1.764 6.851) 10.400 3.518 ( 0.911 -9.783 -2.800) 10.217 4.364 ( 10.072 3.906 -0.667) 10.824 4.592 ( -1.605 7.973 5.187) 9.646 4.746 ( -7.552 0.515 2.495) 7.970 4.990 ( -12.119 1.732 5.309) 13.344 5.219 ( 0.371 -4.001 7.279) 8.315 5.282 ( -5.514 -5.746 3.438) 8.674 5.680 ( 14.858 -12.838 -1.036) 19.663 6.148 ( 13.803 1.691 9.279) 16.717 6.608 ( -3.847 -21.308 2.316) 21.776 8.444 ( 19.870 4.222 0.801) 20.330 9.370 ( -0.846 -15.955 10.802) 19.286 9.565 ( -0.593 -11.117 8.414) 13.955 10.230 ( -7.507 16.360 -12.722) 22.042 13.321 ( -8.210 19.780 -29.473) 36.432 14.106 ( -15.184 2.916 -0.088) 15.462 15.502 ( 10.944 -2.463 16.379) 19.852======================= Grid point 191 (87/140) =======================q-point: ( 0.63 -0.13 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.208 ( -8.711 2.028 1.360) 9.047 3.385 ( 7.083 -3.053 -2.064) 7.984 3.470 ( -3.898 0.618 2.447) 4.643 3.663 ( 2.177 2.318 0.082) 3.181 3.914 ( 0.388 -12.997 -2.099) 13.171 4.062 ( 1.456 1.615 0.036) 2.175 4.168 ( 0.976 -3.864 1.518) 4.265 4.482 ( -4.349 -6.072 2.720) 7.948 4.578 ( 2.854 -5.957 -2.539) 7.077 5.034 ( 1.173 15.559 1.229) 15.652 5.645 ( -1.387 -7.702 -3.306) 8.496 6.586 ( 0.451 14.218 0.618) 14.238 7.786 ( -12.029 -5.924 -0.594) 13.422 8.128 ( 11.791 -9.366 0.195) 15.059 8.269 ( -5.827 14.644 -1.685) 15.850 8.960 ( 3.386 -3.750 1.777) 5.356 10.056 ( 2.050 36.889 -0.264) 36.947 11.895 ( -12.900 -6.063 -0.970) 14.287 12.258 ( 3.691 -2.472 1.672) 4.747 12.686 ( -1.858 -12.107 0.042) 12.249 14.891 ( 7.783 -6.768 0.013) 10.315======================= Grid point 192 (88/140) =======================q-point: ( 0.63 -0.13 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.144 ( -5.684 5.684 2.991) 8.577 3.353 ( 0.364 -0.364 -1.014) 1.136 3.474 ( 4.249 -4.249 -0.520) 6.031 3.702 ( 0.303 -0.303 1.283) 1.352 3.774 ( 7.294 -7.294 -2.179) 10.542 4.096 ( -0.975 0.975 0.330) 1.417 4.237 ( 0.300 -0.300 7.251) 7.263 4.294 ( -0.414 0.414 -3.121) 3.175 4.562 ( 3.442 -3.442 -2.555) 5.498 5.246 ( -5.645 5.645 6.980) 10.604 5.508 ( 2.254 -2.254 -10.693) 11.158 6.767 ( -5.977 5.977 2.158) 8.724 7.558 ( -4.242 4.242 -2.077) 6.349 8.159 ( 11.913 -11.913 0.154) 16.849 8.349 ( -11.954 11.954 -3.104) 17.187 8.964 ( 4.921 -4.921 3.417) 7.753 10.516 ( -8.657 8.657 0.378) 12.249 11.660 ( -17.969 17.969 -2.339) 25.520 12.297 ( 2.314 -2.314 2.922) 4.387 12.485 ( 6.060 -6.060 0.090) 8.570 14.913 ( 12.907 -12.907 0.001) 18.254======================= Grid point 197 (89/140) =======================q-point: (-0.61 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.055 ( 0.000 -16.963 5.575) 17.856 3.208 ( -0.000 -6.748 -1.926) 7.018 3.266 ( 0.000 -0.178 1.032) 1.047 3.760 ( 0.000 4.392 0.620) 4.436 3.819 ( -0.000 13.034 -11.780) 17.568 4.024 ( -0.000 -3.267 -0.853) 3.377 4.083 ( 0.000 7.410 2.918) 7.964 5.104 ( 0.000 -2.927 0.867) 3.053 5.229 ( 0.000 -0.783 0.246) 0.821 5.241 ( 0.000 0.641 4.154) 4.204 5.731 ( -0.000 -3.938 -1.738) 4.305 6.307 ( -0.000 -5.266 -0.110) 5.267 6.709 ( 0.000 -11.656 3.113) 12.065 7.540 ( 0.000 4.719 -0.021) 4.719 8.194 ( -0.000 -14.218 -2.905) 14.512 8.579 ( 0.000 12.596 -0.755) 12.619 9.189 ( 0.000 4.610 4.326) 6.322 12.477 ( -0.000 2.772 -7.398) 7.901 12.945 ( -0.000 -39.885 4.413) 40.129 13.792 ( 0.000 37.440 0.208) 37.441 14.259 ( 0.000 0.159 -0.001) 0.159======================= Grid point 198 (90/140) =======================q-point: (-0.61 -0.14 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.760 ( 1.879 -14.247 0.584) 14.382 3.064 ( 7.034 -13.300 -4.905) 15.825 3.294 ( 6.014 -2.265 3.820) 7.477 3.785 ( 0.831 -7.912 0.158) 7.957 3.971 ( 3.359 6.594 -2.886) 7.943 4.053 ( 2.675 4.129 0.420) 4.937 4.317 ( -6.787 14.714 -2.991) 16.478 4.829 ( -5.744 -9.167 -3.135) 11.263 4.999 ( -10.349 -4.558 -0.635) 11.326 5.496 ( -10.977 -4.232 -1.506) 11.860 5.576 ( 14.378 0.064 2.927) 14.673 5.928 ( -10.360 -8.901 8.323) 15.995 6.744 ( 21.742 -17.474 3.206) 28.077 7.793 ( -1.215 -16.755 -1.585) 16.873 7.952 ( 21.468 6.633 1.970) 22.556 8.827 ( -3.146 14.654 -3.194) 15.324 9.329 ( -1.929 11.142 3.699) 11.897 11.882 ( -5.528 -45.688 -1.010) 46.032 12.739 ( -3.461 10.937 -5.666) 12.795 13.869 ( -24.482 9.806 0.658) 26.381 14.776 ( 18.439 18.126 1.051) 25.877======================= Grid point 199 (91/140) =======================q-point: (-0.61 -0.14 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( 5.514 -9.476 -5.499) 12.265 2.983 ( 11.835 -14.391 -9.430) 20.883 3.393 ( 9.298 -3.590 5.855) 11.559 3.635 ( 3.053 -10.992 4.673) 12.328 4.026 ( -7.298 7.355 -0.551) 10.376 4.192 ( -5.656 0.829 -4.188) 7.086 4.405 ( 8.065 4.699 2.054) 9.557 4.617 ( -3.667 -6.698 -5.900) 9.650 4.786 ( -2.515 -0.033 -0.041) 2.516 5.134 ( -16.569 0.247 -2.132) 16.707 5.471 ( -5.364 -13.913 9.841) 17.866 6.074 ( 18.258 5.357 5.048) 19.686 6.812 ( 23.491 -20.629 1.762) 31.313 7.332 ( -4.124 -20.602 0.683) 21.021 8.708 ( 35.096 8.125 1.858) 36.072 9.006 ( -5.891 12.871 -3.053) 14.480 9.509 ( -4.975 12.985 2.070) 14.058 10.887 ( -5.994 -43.784 0.971) 44.203 12.884 ( -7.737 14.127 -9.686) 18.795 13.538 ( -22.705 6.240 0.460) 23.551 15.355 ( 9.402 12.169 2.661) 15.606======================= Grid point 200 (92/140) =======================q-point: (-0.61 -0.14 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.576 ( 7.122 -7.122 -8.173) 12.970 2.956 ( 12.971 -12.971 -12.819) 22.380 3.490 ( 9.024 -9.024 1.195) 12.817 3.509 ( 6.716 -6.716 12.444) 15.654 4.021 ( -10.793 10.793 2.014) 15.396 4.110 ( 1.435 -1.435 -4.609) 5.036 4.496 ( -1.255 1.255 -2.512) 3.076 4.613 ( -0.193 0.193 -4.495) 4.504 4.773 ( 1.824 -1.824 -0.918) 2.739 4.995 ( -4.846 4.846 -2.848) 7.422 5.192 ( 4.396 -4.396 16.926) 18.032 6.405 ( 5.100 -5.100 1.512) 7.369 6.849 ( 22.376 -22.376 2.200) 31.721 6.990 ( 9.238 -9.238 1.407) 13.140 9.058 ( -9.685 9.685 -3.121) 14.048 9.397 ( 16.824 -16.824 -0.639) 23.802 9.548 ( -6.406 6.406 5.525) 10.611 10.207 ( 13.922 -13.922 0.293) 19.690 12.954 ( -12.424 12.424 -10.313) 20.373 13.354 ( -13.625 13.625 -0.143) 19.269 15.568 ( -1.557 1.557 3.456) 4.098======================= Grid point 210 (93/140) =======================q-point: ( 0.15 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.266 ( 0.000 31.748 -0.000) 31.748 2.373 ( 0.000 24.569 -0.000) 24.569 3.369 ( -0.000 -1.395 0.000) 1.395 3.749 ( 0.000 0.659 -0.000) 0.659 3.779 ( 0.000 32.180 -0.000) 32.180 4.056 ( -0.000 -5.884 0.000) 5.884 4.150 ( -0.000 -13.427 0.000) 13.427 4.755 ( -0.000 -8.585 0.000) 8.585 5.269 ( -0.000 -0.400 0.000) 0.400 5.365 ( -0.000 -0.682 0.000) 0.682 5.628 ( 0.000 6.645 -0.000) 6.645 5.840 ( 0.000 14.228 -0.000) 14.228 7.073 ( 0.000 6.562 -0.000) 6.562 7.328 ( 0.000 22.644 -0.000) 22.644 7.887 ( -0.000 -10.313 0.000) 10.313 9.256 ( -0.000 -13.213 0.000) 13.213 9.368 ( -0.000 -10.272 0.000) 10.272 11.390 ( 0.000 35.772 -0.000) 35.772 12.208 ( 0.000 1.867 -0.000) 1.867 14.275 ( -0.000 -0.606 0.000) 0.606 15.086 ( -0.000 -26.767 0.000) 26.767======================= Grid point 211 (94/140) =======================q-point: ( 0.15 -0.15 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.852 ( -1.628 28.715 -0.000) 28.761 2.860 ( 5.275 18.940 -0.000) 19.661 3.387 ( 4.370 -0.805 0.000) 4.444 3.650 ( 1.631 -13.126 0.000) 13.227 4.001 ( 0.386 -1.274 0.000) 1.331 4.012 ( 7.298 -6.002 0.000) 9.449 4.227 ( 0.999 8.607 -0.000) 8.665 4.680 ( 0.775 3.863 -0.000) 3.940 4.987 ( -15.288 -0.826 -0.000) 15.310 5.458 ( -21.419 5.190 -0.000) 22.039 5.631 ( 17.012 -1.273 0.000) 17.060 6.252 ( 5.182 4.822 -0.000) 7.078 7.068 ( 4.111 4.359 -0.000) 5.992 7.738 ( -2.092 21.276 -0.000) 21.378 7.981 ( 25.594 -11.415 0.000) 28.024 8.936 ( -4.006 -15.747 0.000) 16.249 9.186 ( -1.146 -6.779 0.000) 6.875 12.095 ( -6.434 41.215 -0.000) 41.715 12.261 ( -0.820 4.425 -0.000) 4.500 13.873 ( -25.075 -10.697 0.000) 27.262 14.818 ( 18.391 -22.633 0.000) 29.163======================= Grid point 212 (95/140) =======================q-point: ( 0.15 -0.15 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.250 ( 2.333 12.584 0.000) 12.799 3.250 ( 0.805 13.692 0.000) 13.716 3.361 ( 2.222 -13.112 0.000) 13.299 3.552 ( 3.074 3.528 -0.000) 4.679 4.020 ( 0.903 -0.161 0.000) 0.917 4.045 ( 2.603 -3.747 0.000) 4.562 4.322 ( 13.754 -4.963 0.000) 14.622 4.720 ( -11.092 1.131 -0.000) 11.150 4.812 ( -3.496 6.481 -0.000) 7.364 5.049 ( -27.512 2.593 -0.000) 27.634 5.936 ( 17.275 -1.085 0.000) 17.309 6.099 ( -8.890 -8.143 0.000) 12.056 7.523 ( 21.984 4.628 0.000) 22.466 8.046 ( -5.331 17.069 -0.000) 17.882 8.383 ( 35.732 -5.789 0.000) 36.198 8.512 ( -7.129 -15.779 0.000) 17.315 9.086 ( 0.170 -2.075 0.000) 2.082 12.340 ( -2.259 6.478 -0.000) 6.860 12.562 ( -19.756 24.970 -0.000) 31.840 13.172 ( -15.235 -14.038 0.000) 20.716 14.795 ( 11.714 -9.438 0.000) 15.043======================= Grid point 213 (96/140) =======================q-point: ( 0.15 -0.15 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.157 ( 4.397 -11.813 0.000) 12.605 3.476 ( -0.821 9.262 -0.000) 9.298 3.489 ( 5.377 4.497 -0.000) 7.010 3.582 ( -3.461 -1.375 0.000) 3.724 3.962 ( -0.869 -5.576 0.000) 5.643 4.027 ( -0.081 1.167 -0.000) 1.170 4.467 ( -9.601 -2.536 -0.000) 9.931 4.634 ( -4.375 4.350 -0.000) 6.169 4.675 ( -0.245 3.444 -0.000) 3.452 4.771 ( -4.668 0.534 -0.000) 4.699 5.757 ( -7.500 -10.125 0.000) 12.601 6.270 ( 17.200 1.377 0.000) 17.255 7.866 ( 19.138 -9.196 0.000) 21.233 7.943 ( -8.133 -15.296 0.000) 17.323 8.321 ( -8.583 13.575 -0.000) 16.061 9.018 ( 4.816 8.867 -0.000) 10.090 9.253 ( 37.856 -0.399 0.000) 37.859 12.127 ( -17.113 -19.606 0.000) 26.024 12.413 ( -4.282 7.445 -0.000) 8.589 12.898 ( -13.970 3.505 -0.000) 14.403 14.932 ( 2.596 8.250 -0.000) 8.649======================= Grid point 214 (97/140) =======================q-point: (-0.85 -0.15 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.080 ( 7.109 -8.189 0.000) 10.845 3.408 ( -8.715 2.093 -0.000) 8.963 3.622 ( 1.762 1.023 -0.000) 2.037 3.631 ( 3.653 0.423 0.000) 3.678 3.812 ( -3.303 -2.804 0.000) 4.332 4.052 ( -0.703 1.574 -0.000) 1.724 4.300 ( -6.155 7.763 -0.000) 9.907 4.496 ( -8.577 -4.199 0.000) 9.550 4.651 ( -2.763 3.496 -0.000) 4.456 5.045 ( 14.143 4.735 0.000) 14.915 5.416 ( -5.303 -12.583 0.000) 13.655 6.621 ( 13.194 1.560 0.000) 13.286 7.504 ( -3.409 -14.023 0.000) 14.431 7.974 ( 16.569 -14.231 0.000) 21.841 8.404 ( -11.335 13.708 -0.000) 17.788 9.120 ( -3.655 6.170 -0.000) 7.171 10.109 ( 34.567 3.165 0.000) 34.712 11.428 ( 0.026 -31.203 0.000) 31.203 12.456 ( -6.190 7.321 -0.000) 9.587 12.679 ( -13.422 4.999 -0.000) 14.323 15.117 ( -7.485 13.461 -0.000) 15.402======================= Grid point 238 (98/140) =======================q-point: (-0.33 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( -0.000 -25.026 -12.482) 27.966 1.752 ( -0.000 -15.585 -24.294) 28.863 2.686 ( -0.000 -34.205 -19.375) 39.311 3.242 ( 0.000 -0.904 7.499) 7.554 3.513 ( -0.000 -9.727 -0.536) 9.742 4.255 ( -0.000 3.138 -1.506) 3.480 4.606 ( 0.000 7.942 5.582) 9.708 4.821 ( 0.000 -1.291 2.737) 3.026 5.156 ( 0.000 -1.059 11.531) 11.580 5.197 ( 0.000 -0.997 2.464) 2.658 5.435 ( -0.000 -7.647 -1.823) 7.861 5.440 ( -0.000 -7.562 -1.154) 7.650 5.989 ( 0.000 -2.496 13.691) 13.916 6.661 ( -0.000 -21.158 4.044) 21.541 8.220 ( 0.000 6.109 -0.160) 6.111 9.379 ( 0.000 -23.787 12.311) 26.784 9.578 ( 0.000 -6.485 5.735) 8.657 10.305 ( -0.000 18.807 -13.601) 23.210 13.401 ( -0.000 22.360 -29.814) 37.267 14.299 ( 0.000 0.530 -0.004) 0.530 15.355 ( 0.000 -2.713 18.118) 18.320======================= Grid point 239 (99/140) =======================q-point: (-0.33 -0.17 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 17.920 -17.920 -16.439) 30.207 1.520 ( 17.484 -17.484 -20.642) 32.210 2.325 ( 13.830 -13.830 -33.021) 38.379 3.289 ( 3.396 -3.396 9.062) 10.256 3.358 ( 5.069 -5.069 1.983) 7.437 4.389 ( 3.685 -3.685 -1.876) 5.539 4.503 ( 6.182 -6.182 6.346) 10.803 4.939 ( -9.947 9.947 2.467) 14.282 5.038 ( -5.804 5.804 5.704) 9.995 5.185 ( -0.817 0.817 12.013) 12.069 5.251 ( -1.511 1.511 -2.637) 3.395 5.465 ( 9.137 -9.137 -1.059) 12.965 6.210 ( 10.261 -10.261 0.908) 14.539 6.236 ( 2.285 -2.285 11.800) 12.235 8.450 ( 5.867 -5.867 -0.415) 8.307 8.868 ( 19.856 -19.856 17.668) 33.176 9.606 ( -3.475 3.475 0.970) 5.009 10.525 ( -12.756 12.756 -16.582) 24.503 13.708 ( -18.036 18.036 -27.727) 37.674 14.186 ( -6.286 6.286 -0.062) 8.890 15.352 ( 12.181 -12.181 21.128) 27.260======================= Grid point 245 (100/140) =======================q-point: ( 0.67 -0.17 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 677Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.240 ( -4.236 1.254 3.509) 5.642 3.323 ( 2.862 -3.020 -4.428) 6.076 3.398 ( 2.445 -9.109 0.818) 9.467 3.687 ( 0.739 0.347 0.097) 0.822 3.702 ( 1.048 -3.932 0.207) 4.075 4.108 ( -0.167 2.544 0.133) 2.553 4.207 ( 0.815 4.205 2.130) 4.784 4.378 ( -5.409 -4.394 0.579) 6.992 4.481 ( 4.825 -4.403 -2.312) 6.929 5.283 ( 0.197 9.983 2.833) 10.379 5.513 ( -1.191 -5.674 -4.023) 7.057 6.834 ( -1.412 11.149 0.876) 11.273 7.691 ( -8.562 -3.503 -1.435) 9.361 7.932 ( 10.760 -10.132 0.631) 14.793 8.515 ( -4.758 10.100 -1.777) 11.305 8.890 ( 2.367 -3.201 1.891) 4.408 10.571 ( -0.125 14.967 0.101) 14.968 11.964 ( -9.414 12.900 -0.827) 15.991 12.230 ( 3.525 -0.267 0.968) 3.665 12.480 ( -3.210 -8.945 0.053) 9.504 14.694 ( 7.456 -12.569 0.064) 14.614======================= Grid point 251 (101/140) =======================q-point: (-0.57 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.745 ( -0.000 -14.707 1.535) 14.787 2.986 ( -0.000 -15.295 -4.619) 15.977 3.233 ( 0.000 -2.328 3.269) 4.013 3.777 ( -0.000 -9.032 0.422) 9.042 3.903 ( 0.000 8.722 0.472) 8.735 4.053 ( -0.000 3.506 -1.761) 3.923 4.392 ( -0.000 18.348 -7.190) 19.706 4.909 ( -0.000 -14.829 -7.487) 16.612 5.212 ( 0.000 -0.931 0.755) 1.199 5.255 ( 0.000 -1.340 7.512) 7.630 5.639 ( 0.000 -5.001 2.763) 5.714 6.130 ( -0.000 -11.936 -0.361) 11.941 6.449 ( 0.000 -15.311 8.721) 17.620 7.691 ( 0.000 9.931 -0.059) 9.932 7.845 ( -0.000 -20.009 -0.035) 20.009 8.858 ( 0.000 14.668 -3.470) 15.073 9.348 ( 0.000 11.410 4.180) 12.152 11.937 ( -0.000 -46.847 -1.339) 46.866 12.773 ( -0.000 11.128 -5.646) 12.479 14.265 ( 0.000 0.433 -0.004) 0.433 14.438 ( 0.000 28.747 1.786) 28.802======================= Grid point 252 (102/140) =======================q-point: (-0.57 -0.18 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.526 ( 2.503 -9.778 -6.005) 11.745 2.756 ( 10.358 -18.155 -6.992) 22.041 3.244 ( 5.721 -2.862 5.054) 8.153 3.586 ( 1.857 -12.518 5.298) 13.719 4.096 ( -1.033 4.478 -0.089) 4.596 4.146 ( 6.610 6.014 -0.073) 8.936 4.463 ( -9.074 -6.043 -13.575) 17.411 4.678 ( -2.750 1.513 -4.382) 5.390 4.917 ( -10.823 -3.882 3.818) 12.115 5.391 ( -5.245 -6.571 0.699) 8.437 5.542 ( 0.625 -5.398 0.628) 5.470 5.793 ( 4.032 -3.028 14.072) 14.948 6.383 ( 20.026 -19.359 3.638) 28.090 7.406 ( -3.241 -21.281 0.956) 21.548 8.130 ( 22.930 9.531 1.239) 24.863 9.098 ( -3.278 13.159 -3.781) 14.078 9.584 ( -2.700 14.593 3.009) 15.142 10.984 ( -3.664 -45.777 0.704) 45.929 13.008 ( -4.724 16.518 -11.240) 20.530 13.988 ( -22.574 3.923 0.624) 22.921 15.102 ( 15.627 13.752 3.672) 21.138======================= Grid point 253 (103/140) =======================q-point: (-0.57 -0.18 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.459 ( 4.995 -5.753 -11.898) 14.128 2.678 ( 15.737 -16.794 -11.647) 25.795 3.292 ( 9.033 -9.153 4.666) 13.680 3.403 ( 5.735 -10.757 10.511) 16.096 4.067 ( 2.269 -7.132 -9.398) 12.014 4.237 ( -9.802 9.118 -1.605) 13.483 4.492 ( 9.813 3.882 -3.780) 11.209 4.565 ( -5.004 1.587 2.196) 5.691 4.766 ( -2.877 -2.629 0.811) 3.980 5.150 ( -9.823 1.488 -2.104) 10.156 5.189 ( -3.125 -14.172 14.278) 20.358 6.175 ( 17.153 3.861 4.123) 18.059 6.416 ( 21.877 -19.445 2.381) 29.366 6.933 ( -1.533 -20.303 1.400) 20.409 8.842 ( 32.059 5.065 1.339) 32.485 9.224 ( -6.677 9.393 -3.061) 11.924 9.682 ( -6.385 -3.349 6.772) 9.892 10.171 ( -4.063 -20.874 -2.898) 21.462 13.187 ( -11.266 16.994 -13.202) 24.290 13.667 ( -18.673 7.537 0.129) 20.137 15.500 ( 8.477 2.362 5.675) 10.472======================= Grid point 264 (104/140) =======================q-point: ( 0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.805 ( 0.000 20.028 -0.000) 20.028 2.873 ( 0.000 30.976 -0.000) 30.976 3.338 ( -0.000 -1.904 0.000) 1.904 3.633 ( -0.000 -12.876 0.000) 12.876 3.928 ( -0.000 -7.274 0.000) 7.274 3.999 ( -0.000 -1.817 0.000) 1.817 4.228 ( 0.000 10.038 -0.000) 10.038 4.673 ( 0.000 4.300 -0.000) 4.300 5.259 ( -0.000 -0.607 0.000) 0.607 5.341 ( -0.000 -1.834 0.000) 1.834 5.739 ( 0.000 4.584 -0.000) 4.584 6.107 ( 0.000 12.845 -0.000) 12.845 7.092 ( -0.000 -4.144 0.000) 4.144 7.688 ( -0.000 -9.824 0.000) 9.824 7.759 ( 0.000 21.787 -0.000) 21.787 8.975 ( -0.000 -15.785 0.000) 15.785 9.198 ( -0.000 -7.059 0.000) 7.059 12.159 ( 0.000 42.787 -0.000) 42.787 12.270 ( 0.000 4.609 -0.000) 4.609 14.265 ( -0.000 -0.428 0.000) 0.428 14.492 ( -0.000 -34.708 0.000) 34.708======================= Grid point 265 (105/140) =======================q-point: ( 0.19 -0.19 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.166 ( 3.375 11.989 -0.000) 12.455 3.283 ( -1.272 6.744 -0.000) 6.863 3.326 ( 1.326 -13.849 0.000) 13.912 3.498 ( 2.215 15.993 -0.000) 16.145 3.897 ( 9.852 -5.011 0.000) 11.053 4.008 ( 0.278 1.067 -0.000) 1.103 4.192 ( 1.422 -7.944 0.000) 8.070 4.873 ( -2.542 11.288 -0.000) 11.571 4.967 ( -14.281 -1.337 -0.000) 14.343 5.542 ( -22.033 3.207 -0.000) 22.266 5.599 ( 17.486 -2.004 0.000) 17.600 6.250 ( -5.939 -4.985 0.000) 7.754 7.122 ( 17.574 0.155 0.000) 17.575 7.789 ( 23.846 -6.868 0.000) 24.816 8.129 ( -3.003 18.384 -0.000) 18.628 8.618 ( -3.785 -16.423 0.000) 16.853 9.100 ( -0.854 -1.812 0.000) 2.003 12.375 ( -1.337 7.428 -0.000) 7.547 12.880 ( -11.746 38.474 -0.000) 40.227 13.498 ( -18.313 -29.274 0.000) 34.530 14.504 ( 17.274 -8.041 0.000) 19.054======================= Grid point 266 (106/140) =======================q-point: ( 0.19 -0.19 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.077 ( 3.679 -14.174 0.000) 14.644 3.375 ( 5.894 1.913 0.000) 6.197 3.387 ( 6.010 0.249 0.000) 6.015 3.759 ( -10.443 13.383 -0.000) 16.975 3.957 ( 1.335 -5.765 0.000) 5.917 4.032 ( -0.419 2.221 -0.000) 2.260 4.236 ( 17.267 -2.450 0.000) 17.440 4.745 ( -7.341 1.211 -0.000) 7.441 4.881 ( -8.729 0.384 -0.000) 8.737 5.109 ( -25.925 3.033 -0.000) 26.102 5.906 ( -7.924 -11.599 0.000) 14.047 5.922 ( 18.666 -0.081 0.000) 18.666 7.462 ( 22.527 -10.506 0.000) 24.857 8.088 ( -6.642 -16.079 0.000) 17.397 8.383 ( 38.311 5.276 0.000) 38.672 8.466 ( -6.264 14.337 -0.000) 15.645 9.103 ( -1.275 4.130 -0.000) 4.322 12.483 ( -18.292 -30.697 0.000) 35.734 12.492 ( -3.719 9.369 -0.000) 10.080 13.188 ( -16.173 13.314 -0.000) 20.948 14.792 ( 11.658 8.764 -0.000) 14.584======================= Grid point 267 (107/140) =======================q-point: (-0.81 -0.19 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.945 ( 6.680 -9.933 0.000) 11.970 3.482 ( 4.826 -4.200 0.000) 6.398 3.510 ( 8.610 -2.668 0.000) 9.013 3.677 ( -12.094 7.569 -0.000) 14.267 3.837 ( 0.635 -7.401 0.000) 7.428 4.072 ( -1.513 2.897 -0.000) 3.268 4.434 ( -2.040 -0.122 -0.000) 2.043 4.703 ( -2.674 2.560 -0.000) 3.702 4.746 ( -17.201 1.023 -0.000) 17.231 4.787 ( 7.760 3.772 -0.000) 8.628 5.534 ( -6.429 -13.042 0.000) 14.541 6.316 ( 17.876 3.363 0.000) 18.190 7.605 ( -6.257 -18.425 0.000) 19.458 7.610 ( 21.035 -16.595 0.000) 26.793 8.607 ( -9.533 14.735 -0.000) 17.550 9.186 ( -2.408 7.231 -0.000) 7.621 9.327 ( 42.335 8.244 0.000) 43.130 11.544 ( -9.591 -37.756 0.000) 38.955 12.581 ( -6.647 9.968 -0.000) 11.981 12.993 ( -18.852 6.014 -0.000) 19.788 15.177 ( 1.544 14.704 -0.000) 14.785======================= Grid point 269 (108/140) =======================q-point: ( 0.19 0.81 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.924 ( 7.931 -7.931 0.000) 11.217 3.435 ( -0.321 0.321 -0.000) 0.453 3.573 ( 6.301 -6.301 0.000) 8.911 3.670 ( -4.348 4.348 -0.000) 6.149 3.751 ( 3.546 -3.546 0.000) 5.015 4.083 ( -1.632 1.632 -0.000) 2.308 4.429 ( -1.851 1.851 -0.000) 2.618 4.520 ( -10.580 10.580 -0.000) 14.963 4.703 ( -1.913 1.913 -0.000) 2.706 5.135 ( 6.635 -6.635 0.000) 9.383 5.154 ( 3.043 -3.043 0.000) 4.303 6.599 ( 5.299 -5.299 0.000) 7.494 7.289 ( 6.947 -6.947 0.000) 9.825 7.651 ( 19.065 -19.065 0.000) 26.962 8.658 ( -12.353 12.353 -0.000) 17.469 9.241 ( -6.193 6.193 -0.000) 8.759 10.048 ( 15.533 -15.533 0.000) 21.967 10.866 ( 19.393 -19.393 0.000) 27.425 12.614 ( -9.010 9.010 -0.000) 12.743 12.845 ( -12.018 12.018 -0.000) 16.996 15.343 ( -8.750 8.750 -0.000) 12.375======================= Grid point 293 (109/140) =======================q-point: (-0.29 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( -0.000 -18.991 -17.619) 25.905 1.322 ( -0.000 -29.005 -19.468) 34.933 2.212 ( -0.000 -12.423 -42.999) 44.758 3.228 ( 0.000 -0.543 8.329) 8.347 3.327 ( 0.000 -8.975 5.854) 10.715 4.299 ( -0.000 1.449 -1.858) 2.356 4.475 ( 0.000 -13.979 3.686) 14.457 4.992 ( 0.000 14.342 3.626) 14.793 5.174 ( 0.000 -1.240 1.819) 2.201 5.197 ( 0.000 3.702 10.933) 11.543 5.327 ( -0.000 -3.675 -0.509) 3.710 5.331 ( -0.000 -3.171 -1.326) 3.438 6.007 ( 0.000 1.321 6.314) 6.450 6.299 ( 0.000 -13.751 11.689) 18.048 8.309 ( 0.000 3.133 -0.165) 3.138 8.719 ( 0.000 -33.004 11.616) 34.989 9.641 ( 0.000 3.577 1.147) 3.757 10.660 ( -0.000 16.039 -18.352) 24.373 13.892 ( -0.000 28.094 -21.749) 35.529 14.307 ( 0.000 0.299 -0.002) 0.299 15.171 ( 0.000 -16.250 20.272) 25.981======================= Grid point 300 (110/140) =======================q-point: ( 0.71 -0.21 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.229 ( 5.124 -5.124 0.105) 7.247 3.259 ( -0.874 0.874 5.237) 5.381 3.283 ( 1.727 -1.727 -5.707) 6.208 3.687 ( -0.383 0.383 2.521) 2.578 3.691 ( -0.012 0.012 -2.111) 2.111 4.146 ( -1.123 1.123 0.028) 1.588 4.280 ( -2.043 2.043 5.635) 6.333 4.331 ( -0.687 0.687 -5.398) 5.485 4.399 ( 4.074 -4.074 -0.102) 5.762 5.408 ( -2.331 2.331 7.956) 8.612 5.441 ( 0.995 -0.995 -8.331) 8.449 6.996 ( -4.823 4.823 0.535) 6.841 7.667 ( -1.414 1.414 -2.000) 2.829 7.758 ( 7.330 -7.330 1.488) 10.473 8.649 ( -3.667 3.667 -1.164) 5.315 8.844 ( 1.361 -1.361 1.206) 2.271 10.704 ( -1.817 1.817 0.058) 2.570 12.192 ( -3.955 3.955 0.115) 5.594 12.284 ( -4.947 4.947 -0.348) 7.005 12.364 ( 0.943 -0.943 0.253) 1.358 14.474 ( 7.737 -7.737 0.048) 10.942======================= Grid point 306 (111/140) =======================q-point: (-0.53 -0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.504 ( -0.000 -9.919 -5.893) 11.537 2.643 ( -0.000 -19.886 -6.199) 20.829 3.186 ( 0.000 -2.454 4.739) 5.337 3.568 ( 0.000 -13.116 5.561) 14.246 4.064 ( 0.000 7.626 -0.130) 7.627 4.116 ( 0.000 2.328 0.928) 2.507 4.553 ( -0.000 -15.323 -19.358) 24.688 4.717 ( -0.000 9.458 -6.282) 11.354 5.192 ( 0.000 -4.639 8.191) 9.414 5.194 ( 0.000 -0.968 1.182) 1.527 5.556 ( 0.000 -3.189 8.807) 9.366 5.882 ( -0.000 -13.059 -0.644) 13.075 6.121 ( 0.000 -18.276 11.689) 21.694 7.443 ( -0.000 -21.593 1.872) 21.674 7.892 ( 0.000 10.382 -0.088) 10.383 9.130 ( -0.000 13.275 -3.988) 13.862 9.610 ( 0.000 15.151 3.305) 15.507 11.020 ( -0.000 -46.461 0.614) 46.465 13.055 ( -0.000 17.453 -11.805) 21.070 14.275 ( 0.000 0.606 -0.005) 0.606 14.882 ( 0.000 16.832 4.782) 17.499======================= Grid point 307 (112/140) =======================q-point: (-0.53 -0.22 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.371 ( 9.914 -14.925 -11.366) 21.219 2.393 ( 6.231 -10.780 -12.379) 17.558 3.169 ( 3.592 -7.418 5.160) 9.724 3.294 ( 4.997 -15.463 10.253) 19.214 4.032 ( 1.238 -12.406 -13.305) 18.233 4.276 ( 7.762 6.681 -1.030) 10.293 4.369 ( -2.078 3.838 -4.785) 6.477 4.768 ( -11.110 3.248 -3.855) 12.200 4.853 ( -7.968 -2.477 8.767) 12.103 5.216 ( -0.866 -12.382 7.316) 14.408 5.393 ( -12.352 -6.993 -0.441) 14.201 5.818 ( 17.824 3.357 9.232) 20.351 6.026 ( 17.880 -16.335 4.026) 24.550 6.984 ( -2.778 -22.344 2.242) 22.628 8.301 ( 21.679 7.970 1.009) 23.120 9.324 ( -3.499 9.832 -3.070) 10.878 9.780 ( -3.545 -6.608 6.855) 10.160 10.253 ( -3.475 -16.980 -4.029) 17.794 13.368 ( -6.904 20.471 -15.663) 26.684 14.049 ( -19.407 2.810 0.553) 19.617 15.266 ( 14.263 2.768 7.965) 16.569======================= Grid point 308 (113/140) =======================q-point: (-0.53 -0.22 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.342 ( 18.101 -18.101 -12.365) 28.429 2.362 ( 5.074 -5.074 -18.284) 19.641 3.021 ( 14.397 -14.397 7.398) 21.662 3.274 ( 5.200 -5.200 10.277) 12.638 3.893 ( 8.941 -8.941 -17.945) 21.953 4.460 ( -11.267 11.267 1.300) 15.986 4.536 ( -1.227 1.227 -1.542) 2.321 4.604 ( 4.607 -4.607 -0.764) 6.560 4.703 ( -3.230 3.230 4.867) 6.675 4.991 ( 4.710 -4.710 16.658) 17.941 5.203 ( -3.925 3.925 -2.010) 5.904 6.012 ( 17.442 -17.442 -0.773) 24.678 6.225 ( 6.708 -6.708 8.487) 12.729 6.602 ( 10.640 -10.640 1.130) 15.089 8.817 ( 12.539 -12.539 -0.587) 17.742 9.256 ( 10.096 -10.096 5.086) 15.156 9.443 ( -1.224 1.224 3.906) 4.273 10.219 ( -12.083 12.083 -6.937) 18.442 13.519 ( -16.435 16.435 -16.107) 28.278 13.844 ( -11.227 11.227 -0.122) 15.878 15.440 ( 8.337 -8.337 9.642) 15.231======================= Grid point 319 (114/140) =======================q-point: ( 0.23 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.131 ( 0.000 12.932 -0.000) 12.932 3.296 ( -0.000 -2.376 0.000) 2.376 3.313 ( -0.000 -13.204 0.000) 13.204 3.475 ( 0.000 25.564 -0.000) 25.564 3.789 ( -0.000 -6.264 0.000) 6.264 4.006 ( 0.000 1.371 -0.000) 1.371 4.184 ( -0.000 -8.755 0.000) 8.755 4.899 ( 0.000 13.233 -0.000) 13.233 5.245 ( -0.000 -0.846 0.000) 0.846 5.289 ( -0.000 -3.693 0.000) 3.693 5.793 ( 0.000 0.715 -0.000) 0.715 6.300 ( 0.000 6.012 -0.000) 6.012 6.937 ( -0.000 -11.220 0.000) 11.220 7.539 ( -0.000 -4.599 0.000) 4.599 8.158 ( 0.000 18.826 -0.000) 18.826 8.655 ( -0.000 -16.645 0.000) 16.645 9.109 ( -0.000 -1.866 0.000) 1.866 12.389 ( 0.000 7.771 -0.000) 7.771 12.993 ( 0.000 42.204 -0.000) 42.204 13.755 ( -0.000 -41.048 0.000) 41.048 14.259 ( -0.000 -0.151 0.000) 0.151======================= Grid point 320 (115/140) =======================q-point: ( 0.23 -0.23 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.021 ( 2.039 -15.438 0.000) 15.572 3.277 ( 3.945 -1.479 0.000) 4.213 3.286 ( 3.953 -2.029 0.000) 4.444 3.861 ( 9.171 1.804 0.000) 9.346 3.929 ( -6.372 20.018 -0.000) 21.008 4.013 ( 3.732 -9.435 0.000) 10.146 4.043 ( -0.693 4.666 -0.000) 4.718 4.930 ( -12.060 -2.679 -0.000) 12.353 5.023 ( -5.726 3.603 -0.000) 6.765 5.558 ( 18.793 -1.978 0.000) 18.896 5.570 ( -18.972 -0.570 -0.000) 18.980 6.085 ( -11.894 -11.275 0.000) 16.389 7.012 ( 23.341 -11.716 0.000) 26.117 7.773 ( 23.251 5.048 0.000) 23.792 8.190 ( -3.708 -16.634 0.000) 17.042 8.559 ( -3.290 14.888 -0.000) 15.247 9.126 ( -0.935 4.736 -0.000) 4.827 12.550 ( -2.183 10.793 -0.000) 11.012 12.776 ( -10.920 -42.634 0.000) 44.010 13.528 ( -18.675 25.869 -0.000) 31.906 14.504 ( 17.123 7.594 -0.000) 18.731======================= Grid point 321 (116/140) =======================q-point: (-0.77 -0.23 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.830 ( 5.031 -11.074 0.000) 12.164 3.320 ( 10.511 -7.367 0.000) 12.836 3.356 ( 7.001 -2.760 0.000) 7.525 3.810 ( 1.730 -9.453 0.000) 9.610 3.938 ( -11.544 5.364 -0.000) 12.730 4.134 ( -6.867 7.497 -0.000) 10.167 4.253 ( 15.012 3.859 0.000) 15.500 4.759 ( -3.345 0.066 -0.000) 3.345 4.841 ( -8.762 -4.143 0.000) 9.692 5.147 ( -22.278 0.871 -0.000) 22.295 5.659 ( -6.814 -13.879 0.000) 15.461 5.943 ( 20.531 2.449 0.000) 20.676 7.174 ( 23.716 -18.040 0.000) 29.798 7.724 ( -5.658 -20.210 0.000) 20.987 8.528 ( 37.567 8.490 0.000) 38.515 8.766 ( -6.844 15.280 -0.000) 16.742 9.246 ( -2.439 10.463 -0.000) 10.744 11.740 ( -9.795 -43.296 0.000) 44.390 12.704 ( -5.809 12.621 -0.000) 13.893 13.398 ( -22.856 8.196 -0.000) 24.281 15.055 ( 10.985 15.914 -0.000) 19.337======================= Grid point 323 (117/140) =======================q-point: (-0.77 -0.23 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.778 ( 7.014 -7.340 0.000) 10.153 3.387 ( 12.471 -9.685 0.000) 15.790 3.399 ( 4.071 -4.158 0.000) 5.819 3.674 ( 4.368 -9.534 0.000) 10.487 3.823 ( -11.208 7.972 -0.000) 13.754 4.121 ( -2.740 1.972 -0.000) 3.376 4.467 ( -1.296 2.982 -0.000) 3.251 4.730 ( -0.996 0.274 -0.000) 1.033 4.748 ( -4.985 1.032 -0.000) 5.091 4.893 ( 1.805 6.012 -0.000) 6.277 5.256 ( -5.657 -15.483 0.000) 16.484 6.387 ( 16.011 3.284 0.000) 16.344 7.247 ( 22.529 -20.587 0.000) 30.518 7.252 ( -2.160 -17.518 0.000) 17.651 8.875 ( -10.022 12.814 -0.000) 16.268 9.318 ( 7.208 7.121 -0.000) 10.132 9.499 ( 26.082 6.898 0.000) 26.979 10.770 ( -4.008 -39.558 0.000) 39.761 12.798 ( -9.805 12.411 -0.000) 15.817 13.137 ( -18.043 9.169 -0.000) 20.239 15.428 ( 0.301 9.991 -0.000) 9.995======================= Grid point 349 (118/140) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -0.000 0.000 -21.557) 21.557 0.932 ( -0.000 0.000 -21.557) 21.557 2.119 ( -0.000 0.000 -52.940) 52.940 3.222 ( 0.000 -0.000 8.613) 8.613 3.222 ( 0.000 -0.000 8.613) 8.613 4.312 ( -0.000 0.000 -1.978) 1.978 4.312 ( -0.000 0.000 -1.978) 1.978 5.160 ( 0.000 -0.000 1.203) 1.203 5.160 ( 0.000 -0.000 1.203) 1.203 5.249 ( 0.000 -0.000 12.627) 12.627 5.303 ( -0.000 0.000 -0.772) 0.772 5.303 ( -0.000 0.000 -0.772) 0.772 5.957 ( 0.000 -0.000 0.149) 0.149 6.218 ( 0.000 -0.000 25.520) 25.520 8.340 ( -0.000 0.000 -0.167) 0.167 8.340 ( -0.000 0.000 -0.167) 0.167 9.676 ( 0.000 -0.000 1.398) 1.398 10.834 ( -0.000 0.000 -20.467) 20.467 14.310 ( -0.000 0.000 -0.001) 0.001 14.310 ( -0.000 0.000 -0.001) 0.001 14.876 ( 0.000 -0.000 7.309) 7.309======================= Grid point 362 (119/140) =======================q-point: (-0.49 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.232 ( -0.000 -22.358 -7.797) 23.679 2.361 ( -0.000 -5.532 -16.001) 16.930 3.140 ( 0.000 -2.289 5.856) 6.288 3.238 ( 0.000 -21.409 9.701) 23.505 4.020 ( -0.000 -14.108 -14.514) 20.241 4.192 ( 0.000 5.611 -0.652) 5.649 4.389 ( -0.000 3.133 -5.332) 6.185 4.843 ( -0.000 2.663 -1.380) 2.999 5.067 ( 0.000 -9.383 5.341) 10.797 5.176 ( 0.000 -0.908 1.453) 1.713 5.535 ( 0.000 0.759 8.262) 8.297 5.645 ( -0.000 -11.162 -0.901) 11.198 5.786 ( 0.000 -14.299 13.325) 19.546 7.015 ( -0.000 -22.652 3.193) 22.876 8.078 ( 0.000 8.698 -0.105) 8.698 9.358 ( -0.000 9.926 -3.032) 10.379 9.815 ( 0.000 -7.604 6.831) 10.222 10.288 ( -0.000 -15.110 -4.335) 15.719 13.437 ( -0.000 21.779 -16.675) 27.430 14.287 ( 0.000 0.640 -0.004) 0.640 15.078 ( 0.000 3.311 9.762) 10.308======================= Grid point 363 (120/140) =======================q-point: (-0.49 -0.26 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 676Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 16.959 -19.424 -10.812) 27.960 2.250 ( 5.646 -12.672 -21.321) 25.437 2.848 ( 3.130 -15.726 6.385) 17.259 3.168 ( 5.543 -2.760 8.391) 10.429 3.756 ( 4.831 -14.473 -20.113) 25.246 4.379 ( 9.549 4.039 -0.910) 10.408 4.535 ( -0.761 8.983 1.061) 9.078 4.740 ( -8.639 -5.074 -1.199) 10.090 4.835 ( -6.405 0.642 11.603) 13.269 5.001 ( -6.911 -5.933 9.934) 13.478 5.306 ( -6.774 -2.458 -1.618) 7.385 5.699 ( 14.458 -12.737 -0.889) 19.289 5.945 ( 18.223 4.188 10.660) 21.523 6.551 ( -1.487 -22.131 2.704) 22.345 8.430 ( 19.667 5.118 0.625) 20.331 9.192 ( -0.610 -32.895 6.155) 33.471 9.514 ( -3.100 5.024 0.236) 5.908 10.434 ( -8.775 19.253 -8.019) 22.627 13.777 ( -9.525 21.134 -18.562) 29.697 14.106 ( -14.941 3.300 0.210) 15.303 15.207 ( 14.268 -8.529 13.626) 21.493======================= Grid point 375 (121/140) =======================q-point: ( 0.27 -0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.001 ( -0.000 -15.820 0.000) 15.820 3.236 ( -0.000 -3.527 0.000) 3.527 3.246 ( -0.000 -2.756 0.000) 2.756 3.753 ( 0.000 4.048 -0.000) 4.048 3.989 ( 0.000 18.174 -0.000) 18.174 3.989 ( -0.000 -10.822 0.000) 10.822 4.054 ( 0.000 10.060 -0.000) 10.060 5.082 ( 0.000 5.028 -0.000) 5.028 5.195 ( -0.000 -6.157 0.000) 6.157 5.227 ( -0.000 -1.058 0.000) 1.058 5.755 ( -0.000 -4.839 0.000) 4.839 6.308 ( -0.000 -5.142 0.000) 5.142 6.680 ( -0.000 -14.974 0.000) 14.974 7.540 ( 0.000 4.739 -0.000) 4.739 8.227 ( -0.000 -16.848 0.000) 16.848 8.591 ( 0.000 15.095 -0.000) 15.095 9.136 ( 0.000 4.818 -0.000) 4.818 12.572 ( 0.000 11.325 -0.000) 11.325 12.883 ( -0.000 -46.401 0.000) 46.401 13.789 ( 0.000 36.866 -0.000) 36.866 14.259 ( 0.000 0.161 -0.000) 0.161======================= Grid point 376 (122/140) =======================q-point: (-0.73 -0.27 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.755 ( 2.598 -11.587 0.000) 11.875 3.130 ( 8.245 -12.394 0.000) 14.886 3.238 ( 4.680 -2.817 0.000) 5.462 3.781 ( 1.073 -10.965 0.000) 11.018 3.998 ( 9.967 7.257 -0.000) 12.329 4.046 ( -1.834 2.021 -0.000) 2.729 4.363 ( -12.592 18.014 -0.000) 21.978 4.856 ( -7.952 -5.053 0.000) 9.421 5.006 ( -7.192 -5.167 0.000) 8.855 5.514 ( -12.462 -5.073 0.000) 13.455 5.536 ( 21.221 0.109 0.000) 21.221 5.845 ( -14.712 -13.126 0.000) 19.717 6.716 ( 23.103 -17.834 0.000) 29.185 7.812 ( -3.236 -21.009 0.000) 21.257 7.928 ( 23.189 9.645 -0.000) 25.115 8.868 ( -3.564 15.512 -0.000) 15.916 9.283 ( -1.295 11.301 -0.000) 11.375 11.895 ( -5.846 -47.535 0.000) 47.893 12.795 ( -3.444 14.679 -0.000) 15.077 13.861 ( -24.568 9.806 -0.000) 26.452 14.765 ( 18.580 17.140 -0.000) 25.279======================= Grid point 378 (123/140) =======================q-point: (-0.73 -0.27 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.660 ( 4.977 -6.320 0.000) 8.044 3.113 ( 15.309 -13.475 0.000) 20.395 3.293 ( 6.300 -3.494 0.000) 7.204 3.592 ( 3.937 -13.415 0.000) 13.981 4.030 ( -6.806 5.076 -0.000) 8.490 4.250 ( -13.619 3.698 -0.000) 14.112 4.360 ( 11.673 6.700 -0.000) 13.459 4.737 ( -4.148 -6.063 0.000) 7.346 4.745 ( -0.621 -1.379 0.000) 1.512 5.154 ( -17.119 0.277 -0.000) 17.122 5.368 ( -6.420 -16.409 0.000) 17.620 6.019 ( 21.460 5.200 0.000) 22.081 6.796 ( 23.708 -20.568 0.000) 31.386 7.323 ( -4.247 -21.120 0.000) 21.543 8.690 ( 35.512 8.079 0.000) 36.419 9.040 ( -6.999 12.903 -0.000) 14.679 9.482 ( -4.072 12.874 -0.000) 13.503 10.882 ( -6.178 -43.840 0.000) 44.273 12.981 ( -8.769 16.047 -0.000) 18.287 13.532 ( -22.505 6.387 -0.000) 23.394 15.327 ( 9.942 10.886 -0.000) 14.743======================= Grid point 380 (124/140) =======================q-point: ( 0.27 0.73 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.659 ( 4.979 -4.979 0.000) 7.041 3.149 ( 14.864 -14.864 0.000) 21.020 3.320 ( 4.316 -4.316 0.000) 6.104 3.474 ( 10.747 -10.747 0.000) 15.199 4.002 ( -10.822 10.822 -0.000) 15.304 4.149 ( -1.276 1.276 -0.000) 1.804 4.520 ( -2.128 2.128 -0.000) 3.010 4.723 ( 0.670 -0.670 0.000) 0.947 4.782 ( 1.586 -1.586 0.000) 2.243 4.972 ( 6.188 -6.188 0.000) 8.752 5.022 ( -4.386 4.386 -0.000) 6.203 6.384 ( 5.999 -5.999 0.000) 8.484 6.829 ( 22.431 -22.431 0.000) 31.722 6.976 ( 9.187 -9.187 0.000) 12.992 9.097 ( -10.069 10.069 -0.000) 14.240 9.404 ( 16.800 -16.800 0.000) 23.758 9.478 ( -3.630 3.630 -0.000) 5.133 10.213 ( 11.796 -11.796 0.000) 16.682 13.054 ( -13.895 13.895 -0.000) 19.650 13.355 ( -13.631 13.631 -0.000) 19.278 15.533 ( -0.464 0.464 -0.000) 0.656======================= Grid point 419 (125/140) =======================q-point: (-0.45 -0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.799 ( -0.000 -21.750 -9.812) 23.861 2.189 ( -0.000 -17.806 -21.631) 28.017 2.838 ( 0.000 -13.613 5.145) 14.553 3.100 ( 0.000 -1.806 6.670) 6.910 3.710 ( -0.000 -16.701 -20.113) 26.143 4.280 ( -0.000 3.529 -1.032) 3.677 4.541 ( 0.000 8.489 1.362) 8.598 4.819 ( -0.000 -10.064 -1.348) 10.154 4.884 ( 0.000 0.125 15.891) 15.892 5.159 ( 0.000 -0.795 1.455) 1.658 5.461 ( -0.000 -7.722 -0.974) 7.783 5.467 ( -0.000 -7.390 -1.369) 7.515 5.702 ( 0.000 4.034 15.085) 15.615 6.573 ( -0.000 -22.960 3.950) 23.298 8.222 ( 0.000 6.115 -0.113) 6.116 9.203 ( -0.000 -34.860 5.627) 35.311 9.544 ( 0.000 5.344 0.067) 5.345 10.523 ( -0.000 22.529 -8.534) 24.091 13.871 ( -0.000 22.157 -19.946) 29.812 14.299 ( 0.000 0.528 -0.003) 0.528 15.019 ( 0.000 -8.557 16.278) 18.390======================= Grid point 420 (126/140) =======================q-point: (-0.45 -0.30 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.645 ( 16.367 -16.367 -12.400) 26.258 1.856 ( 21.486 -21.486 -14.451) 33.647 2.752 ( -3.021 3.021 -7.193) 8.366 3.118 ( 2.803 -2.803 8.092) 9.011 3.499 ( 11.247 -11.247 -20.260) 25.758 4.421 ( 3.653 -3.653 -1.314) 5.331 4.456 ( 4.647 -4.647 0.310) 6.580 4.861 ( -4.304 4.304 14.606) 15.823 4.901 ( -10.172 10.172 1.493) 14.463 4.980 ( -4.322 4.322 7.012) 9.302 5.292 ( -1.086 1.086 -1.540) 2.174 5.485 ( 9.121 -9.121 -0.940) 12.934 5.962 ( 7.134 -7.134 13.735) 17.042 6.194 ( 9.887 -9.887 0.656) 13.997 8.457 ( 6.058 -6.058 -0.291) 8.573 8.667 ( 14.586 -14.586 5.469) 21.340 9.603 ( -3.241 3.241 -0.226) 4.590 10.791 ( -15.494 15.494 -10.449) 24.276 14.131 ( -12.858 12.858 -18.317) 25.810 14.187 ( -6.239 6.239 -0.044) 8.823 14.979 ( 13.105 -13.105 17.988) 25.827======================= Grid point 432 (127/140) =======================q-point: (-0.69 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.730 ( -0.000 -11.697 0.000) 11.697 3.042 ( -0.000 -14.606 0.000) 14.606 3.191 ( -0.000 -2.989 0.000) 2.989 3.771 ( -0.000 -11.969 0.000) 11.969 3.898 ( 0.000 9.022 -0.000) 9.022 4.060 ( 0.000 1.926 -0.000) 1.926 4.493 ( 0.000 22.397 -0.000) 22.397 5.054 ( -0.000 -8.117 0.000) 8.117 5.082 ( -0.000 -5.107 0.000) 5.107 5.205 ( -0.000 -1.175 0.000) 1.175 5.616 ( -0.000 -8.890 0.000) 8.890 6.134 ( -0.000 -11.800 0.000) 11.800 6.368 ( -0.000 -17.262 0.000) 17.262 7.692 ( 0.000 9.950 -0.000) 9.950 7.844 ( -0.000 -21.251 0.000) 21.251 8.902 ( 0.000 15.570 -0.000) 15.570 9.295 ( 0.000 11.594 -0.000) 11.594 11.953 ( -0.000 -49.107 0.000) 49.107 12.830 ( 0.000 15.466 -0.000) 15.466 14.265 ( 0.000 0.434 -0.000) 0.434 14.419 ( 0.000 27.581 -0.000) 27.581======================= Grid point 434 (128/140) =======================q-point: (-0.69 -0.31 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.589 ( 2.367 -5.323 0.000) 5.826 2.836 ( 11.878 -17.422 0.000) 21.086 3.181 ( 4.708 -3.026 0.000) 5.596 3.530 ( 2.268 -15.502 0.000) 15.667 4.092 ( -1.321 2.859 -0.000) 3.149 4.149 ( 8.430 7.749 -0.000) 11.450 4.620 ( -22.374 5.502 -0.000) 23.040 4.754 ( -0.343 -2.422 0.000) 2.446 4.846 ( -5.394 -10.378 0.000) 11.696 5.382 ( -5.232 -8.903 0.000) 10.327 5.578 ( 23.782 4.481 0.000) 24.201 5.590 ( -17.187 -12.651 0.000) 21.341 6.354 ( 21.554 -19.053 0.000) 28.768 7.394 ( -2.724 -22.164 0.000) 22.331 8.118 ( 22.155 9.679 -0.000) 24.177 9.142 ( -3.579 12.836 -0.000) 13.326 9.546 ( -2.316 15.049 -0.000) 15.226 10.981 ( -3.754 -45.831 0.000) 45.985 13.120 ( -5.302 19.020 -0.000) 19.745 13.980 ( -22.720 3.921 -0.000) 23.055 15.064 ( 16.260 11.911 -0.000) 20.156======================= Grid point 436 (129/140) =======================q-point: (-0.69 -0.31 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.585 ( 2.713 -1.664 0.000) 3.183 2.820 ( 18.661 -16.433 0.000) 24.865 3.226 ( 5.410 -3.517 0.000) 6.453 3.282 ( 8.658 -18.691 0.000) 20.599 4.132 ( -0.873 3.888 -0.000) 3.985 4.292 ( -15.022 2.737 -0.000) 15.269 4.496 ( 9.148 6.906 -0.000) 11.462 4.632 ( 2.789 -4.151 0.000) 5.001 4.719 ( -0.816 -0.966 0.000) 1.265 5.028 ( -6.607 -18.194 0.000) 19.357 5.171 ( -10.012 1.590 -0.000) 10.138 6.123 ( 19.393 4.684 0.000) 19.950 6.397 ( 21.851 -20.395 0.000) 29.891 6.918 ( -1.305 -20.430 0.000) 20.472 8.828 ( 32.670 5.706 0.000) 33.165 9.260 ( -6.853 9.877 -0.000) 12.022 9.609 ( -6.437 -9.287 0.000) 11.300 10.205 ( -4.814 -15.942 0.000) 16.653 13.318 ( -12.870 18.604 -0.000) 22.622 13.665 ( -18.288 7.781 -0.000) 19.875 15.441 ( 9.740 0.432 0.000) 9.749======================= Grid point 477 (130/140) =======================q-point: (-0.41 -0.34 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( -0.000 -15.055 -12.299) 19.440 1.647 ( -0.000 -31.508 -13.927) 34.449 2.817 ( -0.000 7.993 -12.324) 14.689 3.073 ( 0.000 -1.005 7.164) 7.234 3.379 ( -0.000 -17.509 -18.799) 25.690 4.330 ( -0.000 1.647 -1.260) 2.073 4.457 ( -0.000 -10.470 -0.201) 10.472 4.893 ( 0.000 8.587 12.472) 15.142 4.954 ( 0.000 9.801 7.736) 12.486 5.146 ( 0.000 -0.569 1.119) 1.256 5.351 ( -0.000 -3.749 -0.722) 3.818 5.351 ( -0.000 -4.162 -1.217) 4.336 5.785 ( 0.000 2.692 13.910) 14.168 6.151 ( -0.000 -19.312 3.315) 19.595 8.312 ( 0.000 3.136 -0.117) 3.138 8.598 ( -0.000 -24.727 2.968) 24.904 9.634 ( 0.000 3.221 -0.103) 3.223 10.954 ( -0.000 19.522 -11.628) 22.722 14.223 ( -0.000 11.923 -15.208) 19.325 14.307 ( 0.000 0.297 -0.001) 0.297 14.818 ( 0.000 -9.135 17.377) 19.632======================= Grid point 490 (131/140) =======================q-point: (-0.65 -0.35 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.567 ( -0.000 -4.865 0.000) 4.865 2.712 ( -0.000 -19.213 0.000) 19.213 3.132 ( -0.000 -3.010 0.000) 3.010 3.508 ( -0.000 -16.153 0.000) 16.153 4.065 ( 0.000 7.927 -0.000) 7.927 4.103 ( 0.000 2.530 -0.000) 2.530 4.758 ( -0.000 -3.024 0.000) 3.024 4.904 ( -0.000 -12.075 0.000) 12.075 5.004 ( 0.000 11.252 -0.000) 11.252 5.182 ( -0.000 -1.151 0.000) 1.151 5.428 ( -0.000 -10.760 0.000) 10.760 5.889 ( -0.000 -12.917 0.000) 12.917 6.021 ( -0.000 -18.238 0.000) 18.238 7.421 ( -0.000 -22.414 0.000) 22.414 7.893 ( 0.000 10.394 -0.000) 10.394 9.177 ( 0.000 12.791 -0.000) 12.791 9.568 ( 0.000 15.852 -0.000) 15.852 11.019 ( -0.000 -46.533 0.000) 46.533 13.173 ( 0.000 20.193 -0.000) 20.193 14.275 ( 0.000 0.606 -0.000) 0.606 14.831 ( 0.000 14.686 -0.000) 14.686======================= Grid point 492 (132/140) =======================q-point: (-0.65 -0.35 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 423Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.476 ( 15.154 -19.512 0.000) 24.705 2.553 ( 0.735 1.411 -0.000) 1.591 3.124 ( 4.500 -2.787 0.000) 5.293 3.153 ( 4.533 -24.199 0.000) 24.620 4.137 ( -0.033 0.165 -0.000) 0.168 4.287 ( 8.830 6.407 -0.000) 10.910 4.554 ( -7.746 -4.145 0.000) 8.785 4.656 ( -2.184 -8.205 0.000) 8.490 4.827 ( -13.912 4.385 -0.000) 14.586 5.134 ( -4.115 -16.662 0.000) 17.163 5.403 ( -13.348 -6.381 0.000) 14.795 5.698 ( 23.619 7.287 0.000) 24.718 6.002 ( 18.709 -16.956 0.000) 25.249 6.959 ( -2.089 -22.770 0.000) 22.866 8.291 ( 20.952 8.103 -0.000) 22.464 9.360 ( -3.444 9.659 -0.000) 10.255 9.708 ( -3.645 -11.186 0.000) 11.765 10.296 ( -3.738 -11.839 0.000) 12.415 13.526 ( -8.015 22.724 -0.000) 24.096 14.041 ( -19.451 2.786 -0.000) 19.649 15.183 ( 15.622 -0.096 0.000) 15.622======================= Grid point 494 (133/140) =======================q-point: ( 0.35 0.65 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.482 ( 18.907 -18.907 0.000) 26.739 2.586 ( -1.500 1.500 -0.000) 2.122 2.897 ( 19.548 -19.548 0.000) 27.646 3.155 ( 3.955 -3.955 0.000) 5.593 4.113 ( 4.230 -4.230 0.000) 5.982 4.447 ( -11.845 11.845 -0.000) 16.752 4.555 ( 0.895 -0.895 0.000) 1.266 4.611 ( 5.103 -5.103 0.000) 7.217 4.722 ( -1.990 1.990 -0.000) 2.814 4.728 ( 5.129 -5.129 0.000) 7.254 5.223 ( -3.828 3.828 -0.000) 5.413 6.023 ( 18.030 -18.030 0.000) 25.499 6.128 ( 7.325 -7.325 0.000) 10.359 6.591 ( 10.546 -10.546 0.000) 14.915 8.823 ( 12.593 -12.593 0.000) 17.809 9.198 ( 15.040 -15.040 0.000) 21.270 9.419 ( -6.585 6.585 -0.000) 9.313 10.286 ( -12.612 12.612 -0.000) 17.836 13.678 ( -17.986 17.986 -0.000) 25.436 13.845 ( -11.211 11.211 -0.000) 15.854 15.339 ( 10.709 -10.709 0.000) 15.145======================= Grid point 536 (134/140) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 112Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -0.000 0.000 -13.762) 13.762 1.275 ( -0.000 0.000 -13.762) 13.762 3.045 ( -0.000 0.000 -43.173) 43.173 3.063 ( 0.000 -0.000 7.329) 7.329 3.063 ( 0.000 -0.000 7.329) 7.329 4.345 ( -0.000 0.000 -1.335) 1.335 4.345 ( -0.000 0.000 -1.335) 1.335 4.951 ( 0.000 -0.000 19.009) 19.009 5.139 ( 0.000 -0.000 0.848) 0.848 5.139 ( 0.000 -0.000 0.848) 0.848 5.315 ( -0.000 0.000 -0.485) 0.485 5.315 ( -0.000 0.000 -0.485) 0.485 5.768 ( 0.000 -0.000 19.014) 19.014 5.954 ( 0.000 -0.000 0.105) 0.105 8.342 ( -0.000 0.000 -0.118) 0.118 8.342 ( -0.000 0.000 -0.118) 0.118 9.665 ( 0.000 -0.000 0.046) 0.046 11.165 ( -0.000 0.000 -13.303) 13.303 14.310 ( -0.000 0.000 -0.000) 0.000 14.310 ( -0.000 0.000 -0.000) 0.000 14.744 ( 0.000 -0.000 5.776) 5.776======================= Grid point 549 (135/140) =======================q-point: (-0.62 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.315 ( -0.000 -21.516 0.000) 21.516 2.548 ( 0.000 2.783 -0.000) 2.783 3.076 ( -0.000 -2.737 0.000) 2.737 3.109 ( -0.000 -26.001 0.000) 26.001 4.137 ( -0.000 -0.795 0.000) 0.795 4.199 ( 0.000 5.845 -0.000) 5.845 4.606 ( -0.000 -6.433 0.000) 6.433 4.680 ( -0.000 -9.676 0.000) 9.676 5.161 ( -0.000 -0.983 0.000) 0.983 5.177 ( -0.000 -15.650 0.000) 15.650 5.293 ( 0.000 14.467 -0.000) 14.467 5.654 ( -0.000 -11.068 0.000) 11.068 5.699 ( -0.000 -14.136 0.000) 14.136 6.981 ( -0.000 -23.107 0.000) 23.107 8.080 ( 0.000 8.704 -0.000) 8.704 9.393 ( 0.000 9.568 -0.000) 9.568 9.744 ( -0.000 -11.766 0.000) 11.766 10.334 ( -0.000 -9.955 0.000) 9.955 13.606 ( 0.000 24.418 -0.000) 24.418 14.287 ( 0.000 0.639 -0.000) 0.639 14.972 ( -0.000 -0.231 0.000) 0.231======================= Grid point 551 (136/140) =======================q-point: (-0.62 -0.38 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 425Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.103 ( 18.262 -18.502 0.000) 25.996 2.599 ( 10.359 -32.175 0.000) 33.801 2.630 ( -2.633 6.107 -0.000) 6.650 3.075 ( 3.962 -2.349 0.000) 4.606 4.031 ( 3.385 -10.249 0.000) 10.794 4.390 ( 9.918 3.944 -0.000) 10.673 4.548 ( -0.139 -3.414 0.000) 3.417 4.615 ( -3.321 10.446 -0.000) 10.961 4.802 ( -4.973 -15.514 0.000) 16.291 4.883 ( -15.812 1.716 -0.000) 15.905 5.322 ( -6.500 -2.391 0.000) 6.926 5.710 ( 14.185 -13.154 0.000) 19.345 5.826 ( 20.362 4.972 0.000) 20.960 6.524 ( -0.435 -21.785 0.000) 21.790 8.424 ( 19.412 5.393 0.000) 20.147 9.137 ( -1.227 -34.065 0.000) 34.087 9.514 ( -3.268 6.359 -0.000) 7.149 10.512 ( -9.263 20.466 -0.000) 22.465 13.975 ( -11.630 22.821 -0.000) 25.613 14.098 ( -14.459 3.453 -0.000) 14.865 15.059 ( 16.828 -12.287 0.000) 20.836======================= Grid point 609 (137/140) =======================q-point: (-0.58 -0.42 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.901 ( -0.000 -20.634 0.000) 20.634 2.500 ( -0.000 -36.199 0.000) 36.199 2.663 ( 0.000 8.598 -0.000) 8.598 3.029 ( -0.000 -2.113 0.000) 2.113 3.997 ( -0.000 -12.973 0.000) 12.973 4.290 ( 0.000 3.685 -0.000) 3.685 4.552 ( -0.000 -4.281 0.000) 4.281 4.637 ( 0.000 9.566 -0.000) 9.566 4.855 ( -0.000 -15.650 0.000) 15.650 5.145 ( -0.000 -0.705 0.000) 0.705 5.471 ( -0.000 -7.768 0.000) 7.768 5.486 ( -0.000 -8.349 0.000) 8.349 5.526 ( 0.000 9.393 -0.000) 9.393 6.534 ( -0.000 -22.966 0.000) 22.966 8.223 ( 0.000 6.118 -0.000) 6.118 9.153 ( -0.000 -35.215 0.000) 35.215 9.546 ( 0.000 6.273 -0.000) 6.273 10.606 ( 0.000 24.044 -0.000) 24.044 14.092 ( 0.000 24.909 -0.000) 24.909 14.299 ( 0.000 0.527 -0.000) 0.527 14.830 ( -0.000 -13.794 0.000) 13.794======================= Grid point 611 (138/140) =======================q-point: ( 0.42 0.58 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.773 ( 16.209 -16.209 0.000) 22.923 2.010 ( 24.155 -24.155 0.000) 34.161 2.766 ( -7.141 7.141 -0.000) 10.099 3.031 ( 2.294 -2.294 0.000) 3.244 3.822 ( 9.674 -9.674 0.000) 13.682 4.434 ( 3.667 -3.667 0.000) 5.186 4.435 ( 3.618 -3.618 0.000) 5.117 4.658 ( -0.368 0.368 -0.000) 0.521 4.886 ( -10.295 10.295 -0.000) 14.559 4.912 ( -7.208 7.208 -0.000) 10.194 5.307 ( -0.896 0.896 -0.000) 1.267 5.495 ( 9.102 -9.102 0.000) 12.872 5.819 ( 8.452 -8.452 0.000) 11.953 6.188 ( 9.728 -9.728 0.000) 13.757 8.460 ( 6.137 -6.137 0.000) 8.679 8.620 ( 12.911 -12.911 0.000) 18.259 9.606 ( -3.132 3.132 -0.000) 4.429 10.893 ( -16.592 16.592 -0.000) 23.464 14.188 ( -6.219 6.219 -0.000) 8.795 14.357 ( -15.278 15.278 -0.000) 21.607 14.752 ( 17.654 -17.654 0.000) 24.966======================= Grid point 670 (139/140) =======================q-point: (-0.54 -0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 245Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.556 ( -0.000 -13.912 0.000) 13.912 1.792 ( -0.000 -33.597 0.000) 33.597 2.855 ( 0.000 10.392 -0.000) 10.392 2.997 ( -0.000 -1.159 0.000) 1.159 3.717 ( -0.000 -14.105 0.000) 14.105 4.342 ( 0.000 1.724 -0.000) 1.724 4.444 ( -0.000 -7.356 0.000) 7.356 4.678 ( -0.000 -2.018 0.000) 2.018 4.906 ( 0.000 16.361 -0.000) 16.361 5.135 ( -0.000 -0.365 0.000) 0.365 5.358 ( -0.000 -3.921 0.000) 3.921 5.364 ( -0.000 -4.403 0.000) 4.403 5.636 ( 0.000 1.005 -0.000) 1.005 6.125 ( -0.000 -17.562 0.000) 17.562 8.313 ( 0.000 3.137 -0.000) 3.137 8.573 ( -0.000 -22.690 0.000) 22.690 9.636 ( 0.000 3.083 -0.000) 3.083 11.068 ( 0.000 21.027 -0.000) 21.027 14.307 ( 0.000 0.297 -0.000) 0.297 14.505 ( -0.000 -17.084 0.000) 17.084 14.512 ( 0.000 16.922 -0.000) 16.922======================= Grid point 732 (140/140) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( -0.000 -0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 -0.000 0.000) 0.000 3.549 ( -0.000 -0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.359 ( -0.000 -0.000 0.000) 0.000 4.677 ( -0.000 -0.000 0.000) 0.000 5.131 ( -0.000 -0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.320 ( -0.000 -0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 -0.000 0.000) 0.000 5.953 ( -0.000 -0.000 0.000) 0.000 8.344 ( -0.000 -0.000 0.000) 0.000 8.344 ( 0.000 0.000 0.000) 0.000 9.666 ( -0.000 -0.000 0.000) 0.000 11.297 ( -0.000 -0.000 0.000) 0.000 14.310 ( -0.000 -0.000 0.000) 0.000 14.310 ( 0.000 0.000 0.000) 0.000 14.685 ( -0.000 -0.000 0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28392 10.0 2324.799 2324.799 2250.979 -0.000 0.000 0.000 3/28392 20.0 470.377 470.377 405.158 -0.000 0.000 0.000 3/28392 30.0 134.546 134.546 97.201 -0.000 0.000 0.000 3/28392 40.0 64.222 64.222 40.259 -0.000 0.000 0.000 3/28392 50.0 39.831 39.831 22.866 -0.000 0.000 0.000 3/28392 60.0 28.425 28.425 15.424 -0.000 0.000 0.000 3/28392 70.0 22.051 22.051 11.503 -0.000 0.000 0.000 3/28392 80.0 18.058 18.058 9.137 -0.000 0.000 0.000 3/28392 90.0 15.348 15.348 7.573 -0.000 0.000 0.000 3/28392 100.0 13.398 13.398 6.467 -0.000 0.000 0.000 3/28392 110.0 11.929 11.929 5.647 -0.000 0.000 0.000 3/28392 120.0 10.781 10.781 5.016 -0.000 0.000 0.000 3/28392 130.0 9.858 9.858 4.515 -0.000 0.000 0.000 3/28392 140.0 9.097 9.097 4.109 -0.000 0.000 0.000 3/28392 150.0 8.458 8.458 3.772 -0.000 0.000 0.000 3/28392 160.0 7.912 7.912 3.489 -0.000 0.000 0.000 3/28392 170.0 7.439 7.439 3.247 -0.000 0.000 0.000 3/28392 180.0 7.024 7.024 3.038 -0.000 0.000 0.000 3/28392 190.0 6.656 6.656 2.856 -0.000 0.000 0.000 3/28392 200.0 6.328 6.328 2.695 -0.000 0.000 0.000 3/28392 210.0 6.032 6.032 2.553 -0.000 0.000 0.000 3/28392 220.0 5.765 5.765 2.425 -0.000 0.000 0.000 3/28392 230.0 5.521 5.521 2.310 -0.000 0.000 0.000 3/28392 240.0 5.298 5.298 2.206 -0.000 0.000 0.000 3/28392 250.0 5.093 5.093 2.111 -0.000 0.000 0.000 3/28392 260.0 4.903 4.903 2.025 -0.000 0.000 0.000 3/28392 270.0 4.728 4.728 1.945 -0.000 0.000 0.000 3/28392 280.0 4.564 4.564 1.872 -0.000 0.000 0.000 3/28392 290.0 4.412 4.412 1.804 -0.000 0.000 0.000 3/28392 300.0 4.270 4.270 1.741 -0.000 0.000 0.000 3/28392 310.0 4.137 4.137 1.682 -0.000 0.000 0.000 3/28392 320.0 4.012 4.012 1.628 -0.000 0.000 0.000 3/28392 330.0 3.894 3.894 1.577 -0.000 0.000 0.000 3/28392 340.0 3.783 3.783 1.529 -0.000 0.000 0.000 3/28392 350.0 3.679 3.679 1.484 -0.000 0.000 0.000 3/28392 360.0 3.580 3.580 1.441 -0.000 0.000 0.000 3/28392 370.0 3.486 3.486 1.401 -0.000 0.000 0.000 3/28392 380.0 3.397 3.397 1.364 -0.000 0.000 0.000 3/28392 390.0 3.312 3.312 1.328 -0.000 0.000 0.000 3/28392 400.0 3.232 3.232 1.294 -0.000 0.000 0.000 3/28392 410.0 3.155 3.155 1.262 -0.000 0.000 0.000 3/28392 420.0 3.082 3.082 1.231 -0.000 0.000 0.000 3/28392 430.0 3.012 3.012 1.202 -0.000 0.000 0.000 3/28392 440.0 2.945 2.945 1.174 -0.000 0.000 0.000 3/28392 450.0 2.881 2.881 1.148 -0.000 0.000 0.000 3/28392 460.0 2.820 2.820 1.122 -0.000 0.000 0.000 3/28392 470.0 2.762 2.762 1.098 -0.000 0.000 0.000 3/28392 480.0 2.705 2.705 1.075 -0.000 0.000 0.000 3/28392 490.0 2.651 2.651 1.053 -0.000 0.000 0.000 3/28392 500.0 2.599 2.599 1.031 -0.000 0.000 0.000 3/28392 510.0 2.549 2.549 1.011 -0.000 0.000 0.000 3/28392 520.0 2.501 2.501 0.991 -0.000 0.000 0.000 3/28392 530.0 2.455 2.455 0.972 -0.000 0.000 0.000 3/28392 540.0 2.411 2.411 0.954 -0.000 0.000 0.000 3/28392 550.0 2.368 2.368 0.937 -0.000 0.000 0.000 3/28392 560.0 2.326 2.326 0.920 -0.000 0.000 0.000 3/28392 570.0 2.286 2.286 0.904 -0.000 0.000 0.000 3/28392 580.0 2.247 2.247 0.888 -0.000 0.000 0.000 3/28392 590.0 2.210 2.210 0.873 -0.000 0.000 0.000 3/28392 600.0 2.174 2.174 0.858 -0.000 0.000 0.000 3/28392 610.0 2.139 2.139 0.844 -0.000 0.000 0.000 3/28392 620.0 2.105 2.105 0.830 -0.000 0.000 0.000 3/28392 630.0 2.072 2.072 0.817 -0.000 0.000 0.000 3/28392 640.0 2.040 2.040 0.804 -0.000 0.000 0.000 3/28392 650.0 2.009 2.009 0.792 -0.000 0.000 0.000 3/28392 660.0 1.979 1.979 0.780 -0.000 0.000 0.000 3/28392 670.0 1.950 1.950 0.768 -0.000 0.000 0.000 3/28392 680.0 1.922 1.922 0.757 -0.000 0.000 0.000 3/28392 690.0 1.894 1.894 0.746 -0.000 0.000 0.000 3/28392 700.0 1.867 1.867 0.735 -0.000 0.000 0.000 3/28392 710.0 1.841 1.841 0.724 -0.000 0.000 0.000 3/28392 720.0 1.816 1.816 0.714 -0.000 0.000 0.000 3/28392 730.0 1.792 1.792 0.705 -0.000 0.000 0.000 3/28392 740.0 1.768 1.768 0.695 -0.000 0.000 0.000 3/28392 750.0 1.744 1.744 0.686 -0.000 0.000 0.000 3/28392 760.0 1.722 1.722 0.677 -0.000 0.000 0.000 3/28392 770.0 1.700 1.700 0.668 -0.000 0.000 0.000 3/28392 780.0 1.678 1.678 0.659 -0.000 0.000 0.000 3/28392 790.0 1.657 1.657 0.651 -0.000 0.000 0.000 3/28392 800.0 1.637 1.637 0.643 -0.000 0.000 0.000 3/28392 810.0 1.617 1.617 0.635 -0.000 0.000 0.000 3/28392 820.0 1.597 1.597 0.627 -0.000 0.000 0.000 3/28392 830.0 1.578 1.578 0.619 -0.000 0.000 0.000 3/28392 840.0 1.559 1.559 0.612 -0.000 0.000 0.000 3/28392 850.0 1.541 1.541 0.605 -0.000 0.000 0.000 3/28392 860.0 1.523 1.523 0.598 -0.000 0.000 0.000 3/28392 870.0 1.506 1.506 0.591 -0.000 0.000 0.000 3/28392 880.0 1.489 1.489 0.584 -0.000 0.000 0.000 3/28392 890.0 1.473 1.473 0.578 -0.000 0.000 0.000 3/28392 900.0 1.456 1.456 0.571 -0.000 0.000 0.000 3/28392 910.0 1.441 1.441 0.565 -0.000 0.000 0.000 3/28392 920.0 1.425 1.425 0.559 -0.000 0.000 0.000 3/28392 930.0 1.410 1.410 0.553 -0.000 0.000 0.000 3/28392 940.0 1.395 1.395 0.547 -0.000 0.000 0.000 3/28392 950.0 1.380 1.380 0.541 -0.000 0.000 0.000 3/28392 960.0 1.366 1.366 0.535 -0.000 0.000 0.000 3/28392 970.0 1.352 1.352 0.530 -0.000 0.000 0.000 3/28392 980.0 1.338 1.338 0.524 -0.000 0.000 0.000 3/28392 990.0 1.325 1.325 0.519 -0.000 0.000 0.000 3/28392 1000.0 1.312 1.312 0.514 -0.000 0.000 0.000 3/28392Thermal conductivity related properties were written into "kappa-m113104.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:04:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|