# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/242c47cc-b214-403a-b46d-5fe49b8ec1c8/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 Cs2ThCl6 / P-3m1 (164) / materials id 27501](https://mdr.nims.go.jp/datasets/1ba00ca3-71a0-4ba7-9e11-f396eb214821) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 06:23:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 7.546288213787887 0.000000000000000 0.000000000000000 b -3.773144106893944 6.535277297419405 0.000000000000000 c 0.000000000000000 0.000000000000000 6.011593330000000Atomic positions (fractional): *1 Cl 0.82916320093848 0.65832640187696 0.75745190295484 35.453 2 Cl 0.34167359812304 0.17083679906152 0.75745190295484 35.453 3 Cl 0.82916320093848 0.17083679906152 0.75745190295484 35.453 4 Cl 0.17083679906152 0.34167359812304 0.24254809704516 35.453 5 Cl 0.65832640187696 0.82916320093848 0.24254809704516 35.453 6 Cl 0.17083679906152 0.82916320093848 0.24254809704516 35.453 *7 Cs 0.66666666666667 0.33333333333333 0.26446396212877 132.905 8 Cs 0.33333333333333 0.66666666666667 0.73553603787123 132.905 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.546288213787887 0.000000000000000 0.000000000000000 b -3.773144106893944 6.535277297419405 0.000000000000000 c 0.000000000000000 0.000000000000000 6.011593330000000Atomic positions (fractional): *1 Cl 0.82916320093848 0.65832640187696 0.75745190295484 35.453 > 1 2 Cl 0.34167359812304 0.17083679906152 0.75745190295484 35.453 > 2 3 Cl 0.82916320093848 0.17083679906152 0.75745190295484 35.453 > 3 4 Cl 0.17083679906152 0.34167359812304 0.24254809704516 35.453 > 4 5 Cl 0.65832640187696 0.82916320093848 0.24254809704516 35.453 > 5 6 Cl 0.17083679906152 0.82916320093848 0.24254809704516 35.453 > 6 *7 Cs 0.66666666666667 0.33333333333333 0.26446396212877 132.905 > 7 8 Cs 0.33333333333333 0.66666666666667 0.73553603787123 132.905 > 8 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9-------------------------------- super cell --------------------------------Lattice vectors: a 15.092576427575773 0.000000000000000 0.000000000000000 b -7.546288213787888 13.070554594838811 0.000000000000000 c 0.000000000000000 0.000000000000000 18.034779990000001Atomic positions (fractional): *1 Cl 0.41458160046924 0.32916320093848 0.25248396765161 35.453 > 1 2 Cl 0.91458160046924 0.32916320093848 0.25248396765161 35.453 > 1 3 Cl 0.41458160046924 0.82916320093848 0.25248396765161 35.453 > 1 4 Cl 0.91458160046924 0.82916320093848 0.25248396765161 35.453 > 1 5 Cl 0.41458160046924 0.32916320093848 0.58581730098495 35.453 > 1 6 Cl 0.91458160046924 0.32916320093848 0.58581730098495 35.453 > 1 7 Cl 0.41458160046924 0.82916320093848 0.58581730098495 35.453 > 1 8 Cl 0.91458160046924 0.82916320093848 0.58581730098495 35.453 > 1 9 Cl 0.41458160046924 0.32916320093848 0.91915063431828 35.453 > 1 10 Cl 0.91458160046924 0.32916320093848 0.91915063431828 35.453 > 1 11 Cl 0.41458160046924 0.82916320093848 0.91915063431828 35.453 > 1 12 Cl 0.91458160046924 0.82916320093848 0.91915063431828 35.453 > 1 13 Cl 0.17083679906152 0.08541839953076 0.25248396765161 35.453 > 2 14 Cl 0.67083679906152 0.08541839953076 0.25248396765161 35.453 > 2 15 Cl 0.17083679906152 0.58541839953076 0.25248396765161 35.453 > 2 16 Cl 0.67083679906152 0.58541839953076 0.25248396765161 35.453 > 2 17 Cl 0.17083679906152 0.08541839953076 0.58581730098495 35.453 > 2 18 Cl 0.67083679906152 0.08541839953076 0.58581730098495 35.453 > 2 19 Cl 0.17083679906152 0.58541839953076 0.58581730098495 35.453 > 2 20 Cl 0.67083679906152 0.58541839953076 0.58581730098495 35.453 > 2 21 Cl 0.17083679906152 0.08541839953076 0.91915063431828 35.453 > 2 22 Cl 0.67083679906152 0.08541839953076 0.91915063431828 35.453 > 2 23 Cl 0.17083679906152 0.58541839953076 0.91915063431828 35.453 > 2 24 Cl 0.67083679906152 0.58541839953076 0.91915063431828 35.453 > 2 25 Cl 0.41458160046924 0.08541839953076 0.25248396765161 35.453 > 3 26 Cl 0.91458160046924 0.08541839953076 0.25248396765161 35.453 > 3 27 Cl 0.41458160046924 0.58541839953076 0.25248396765161 35.453 > 3 28 Cl 0.91458160046924 0.58541839953076 0.25248396765161 35.453 > 3 29 Cl 0.41458160046924 0.08541839953076 0.58581730098495 35.453 > 3 30 Cl 0.91458160046924 0.08541839953076 0.58581730098495 35.453 > 3 31 Cl 0.41458160046924 0.58541839953076 0.58581730098495 35.453 > 3 32 Cl 0.91458160046924 0.58541839953076 0.58581730098495 35.453 > 3 33 Cl 0.41458160046924 0.08541839953076 0.91915063431828 35.453 > 3 34 Cl 0.91458160046924 0.08541839953076 0.91915063431828 35.453 > 3 35 Cl 0.41458160046924 0.58541839953076 0.91915063431828 35.453 > 3 36 Cl 0.91458160046924 0.58541839953076 0.91915063431828 35.453 > 3 37 Cl 0.08541839953076 0.17083679906152 0.08084936568172 35.453 > 4 38 Cl 0.58541839953076 0.17083679906152 0.08084936568172 35.453 > 4 39 Cl 0.08541839953076 0.67083679906152 0.08084936568172 35.453 > 4 40 Cl 0.58541839953076 0.67083679906152 0.08084936568172 35.453 > 4 41 Cl 0.08541839953076 0.17083679906152 0.41418269901505 35.453 > 4 42 Cl 0.58541839953076 0.17083679906152 0.41418269901505 35.453 > 4 43 Cl 0.08541839953076 0.67083679906152 0.41418269901505 35.453 > 4 44 Cl 0.58541839953076 0.67083679906152 0.41418269901505 35.453 > 4 45 Cl 0.08541839953076 0.17083679906152 0.74751603234839 35.453 > 4 46 Cl 0.58541839953076 0.17083679906152 0.74751603234839 35.453 > 4 47 Cl 0.08541839953076 0.67083679906152 0.74751603234839 35.453 > 4 48 Cl 0.58541839953076 0.67083679906152 0.74751603234839 35.453 > 4 49 Cl 0.32916320093848 0.41458160046924 0.08084936568172 35.453 > 5 50 Cl 0.82916320093848 0.41458160046924 0.08084936568172 35.453 > 5 51 Cl 0.32916320093848 0.91458160046924 0.08084936568172 35.453 > 5 52 Cl 0.82916320093848 0.91458160046924 0.08084936568172 35.453 > 5 53 Cl 0.32916320093848 0.41458160046924 0.41418269901505 35.453 > 5 54 Cl 0.82916320093848 0.41458160046924 0.41418269901505 35.453 > 5 55 Cl 0.32916320093848 0.91458160046924 0.41418269901505 35.453 > 5 56 Cl 0.82916320093848 0.91458160046924 0.41418269901505 35.453 > 5 57 Cl 0.32916320093848 0.41458160046924 0.74751603234839 35.453 > 5 58 Cl 0.82916320093848 0.41458160046924 0.74751603234839 35.453 > 5 59 Cl 0.32916320093848 0.91458160046924 0.74751603234839 35.453 > 5 60 Cl 0.82916320093848 0.91458160046924 0.74751603234839 35.453 > 5 61 Cl 0.08541839953076 0.41458160046924 0.08084936568172 35.453 > 6 62 Cl 0.58541839953076 0.41458160046924 0.08084936568172 35.453 > 6 63 Cl 0.08541839953076 0.91458160046924 0.08084936568172 35.453 > 6 64 Cl 0.58541839953076 0.91458160046924 0.08084936568172 35.453 > 6 65 Cl 0.08541839953076 0.41458160046924 0.41418269901505 35.453 > 6 66 Cl 0.58541839953076 0.41458160046924 0.41418269901505 35.453 > 6 67 Cl 0.08541839953076 0.91458160046924 0.41418269901505 35.453 > 6 68 Cl 0.58541839953076 0.91458160046924 0.41418269901505 35.453 > 6 69 Cl 0.08541839953076 0.41458160046924 0.74751603234839 35.453 > 6 70 Cl 0.58541839953076 0.41458160046924 0.74751603234839 35.453 > 6 71 Cl 0.08541839953076 0.91458160046924 0.74751603234839 35.453 > 6 72 Cl 0.58541839953076 0.91458160046924 0.74751603234839 35.453 > 6 *73 Cs 0.33333333333333 0.16666666666667 0.08815465404292 132.905 > 7 74 Cs 0.83333333333333 0.16666666666667 0.08815465404292 132.905 > 7 75 Cs 0.33333333333333 0.66666666666667 0.08815465404292 132.905 > 7 76 Cs 0.83333333333333 0.66666666666667 0.08815465404292 132.905 > 7 77 Cs 0.33333333333333 0.16666666666667 0.42148798737626 132.905 > 7 78 Cs 0.83333333333333 0.16666666666667 0.42148798737626 132.905 > 7 79 Cs 0.33333333333333 0.66666666666667 0.42148798737626 132.905 > 7 80 Cs 0.83333333333333 0.66666666666667 0.42148798737626 132.905 > 7 81 Cs 0.33333333333333 0.16666666666667 0.75482132070959 132.905 > 7 82 Cs 0.83333333333333 0.16666666666667 0.75482132070959 132.905 > 7 83 Cs 0.33333333333333 0.66666666666667 0.75482132070959 132.905 > 7 84 Cs 0.83333333333333 0.66666666666667 0.75482132070959 132.905 > 7 85 Cs 0.16666666666667 0.33333333333333 0.24517867929041 132.905 > 8 86 Cs 0.66666666666667 0.33333333333333 0.24517867929041 132.905 > 8 87 Cs 0.16666666666667 0.83333333333333 0.24517867929041 132.905 > 8 88 Cs 0.66666666666667 0.83333333333333 0.24517867929041 132.905 > 8 89 Cs 0.16666666666667 0.33333333333333 0.57851201262374 132.905 > 8 90 Cs 0.66666666666667 0.33333333333333 0.57851201262374 132.905 > 8 91 Cs 0.16666666666667 0.83333333333333 0.57851201262374 132.905 > 8 92 Cs 0.66666666666667 0.83333333333333 0.57851201262374 132.905 > 8 93 Cs 0.16666666666667 0.33333333333333 0.91184534595708 132.905 > 8 94 Cs 0.66666666666667 0.33333333333333 0.91184534595708 132.905 > 8 95 Cs 0.16666666666667 0.83333333333333 0.91184534595708 132.905 > 8 96 Cs 0.66666666666667 0.83333333333333 0.91184534595708 132.905 > 8 *97 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9 98 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 9 99 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 9 100 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 9 101 Th 0.00000000000000 0.00000000000000 0.33333333333333 232.038 > 9 102 Th 0.50000000000000 0.00000000000000 0.33333333333333 232.038 > 9 103 Th 0.00000000000000 0.50000000000000 0.33333333333333 232.038 > 9 104 Th 0.50000000000000 0.50000000000000 0.33333333333333 232.038 > 9 105 Th 0.00000000000000 0.00000000000000 0.66666666666667 232.038 > 9 106 Th 0.50000000000000 0.00000000000000 0.66666666666667 232.038 > 9 107 Th 0.00000000000000 0.50000000000000 0.66666666666667 232.038 > 9 108 Th 0.50000000000000 0.50000000000000 0.66666666666667 232.038 > 9----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9867851 -0.0000000 0.0000000 -0.0000000 2.9867851 0.0000000 0.0000000 0.0000000 2.8932101-------------------------- Born effective charges -------------------------- 1 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 2 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 3 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 4 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 5 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 6 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 7 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 8 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 9 Th 4.4023901 -0.0000000 0.0000000 -0.0000000 4.4023901 0.0000000 -0.0000000 -0.0000000 3.8421870----------------------------------------------------------------------------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: 324/324Permutation basis: 4806/4806Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 430Number of blocks in projector: 293Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 194Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 158Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 78Use standard eigh solver.Tree of FC basis block matrices:- (430, 421), data: False|-- (78, 75), data: True|-- (158, 156), data: True|-- (194, 190), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.011Solver_block: 100 / 160 - Time: 0.326Solver_block: 160 / 160 - Time: 0.320Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.709--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324Permutation basis: 4806/4806Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 430Number of blocks in projector: 293Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 194Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 158Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 78Use standard eigh solver.Tree of FC basis block matrices:- (430, 421), data: False|-- (78, 75), data: True|-- (158, 156), data: True|-- (194, 190), 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 06:23:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:23:59]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.546288213787887 0.000000000000000 0.000000000000000 b -3.773144106893944 6.535277297419405 0.000000000000000 c 0.000000000000000 0.000000000000000 6.011593330000000Atomic positions (fractional): 1 Cl 0.82916320093848 0.65832640187696 0.75745190295484 35.453 2 Cl 0.34167359812304 0.17083679906152 0.75745190295484 35.453 3 Cl 0.82916320093848 0.17083679906152 0.75745190295484 35.453 4 Cl 0.17083679906152 0.34167359812304 0.24254809704516 35.453 5 Cl 0.65832640187696 0.82916320093848 0.24254809704516 35.453 6 Cl 0.17083679906152 0.82916320093848 0.24254809704516 35.453 7 Cs 0.66666666666667 0.33333333333333 0.26446396212877 132.905 8 Cs 0.33333333333333 0.66666666666667 0.73553603787123 132.905 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.092576427575773 0.000000000000000 0.000000000000000 b -7.546288213787888 13.070554594838811 0.000000000000000 c 0.000000000000000 0.000000000000000 18.034779990000001Atomic positions (fractional): 1 Cl 0.41458160046924 0.32916320093848 0.25248396765161 35.453 > 1 2 Cl 0.91458160046924 0.32916320093848 0.25248396765161 35.453 > 1 3 Cl 0.41458160046924 0.82916320093848 0.25248396765161 35.453 > 1 4 Cl 0.91458160046924 0.82916320093848 0.25248396765161 35.453 > 1 5 Cl 0.41458160046924 0.32916320093848 0.58581730098495 35.453 > 1 6 Cl 0.91458160046924 0.32916320093848 0.58581730098495 35.453 > 1 7 Cl 0.41458160046924 0.82916320093848 0.58581730098495 35.453 > 1 8 Cl 0.91458160046924 0.82916320093848 0.58581730098495 35.453 > 1 9 Cl 0.41458160046924 0.32916320093848 0.91915063431828 35.453 > 1 10 Cl 0.91458160046924 0.32916320093848 0.91915063431828 35.453 > 1 11 Cl 0.41458160046924 0.82916320093848 0.91915063431828 35.453 > 1 12 Cl 0.91458160046924 0.82916320093848 0.91915063431828 35.453 > 1 13 Cl 0.17083679906152 0.08541839953076 0.25248396765161 35.453 > 13 14 Cl 0.67083679906152 0.08541839953076 0.25248396765161 35.453 > 13 15 Cl 0.17083679906152 0.58541839953076 0.25248396765161 35.453 > 13 16 Cl 0.67083679906152 0.58541839953076 0.25248396765161 35.453 > 13 17 Cl 0.17083679906152 0.08541839953076 0.58581730098495 35.453 > 13 18 Cl 0.67083679906152 0.08541839953076 0.58581730098495 35.453 > 13 19 Cl 0.17083679906152 0.58541839953076 0.58581730098495 35.453 > 13 20 Cl 0.67083679906152 0.58541839953076 0.58581730098495 35.453 > 13 21 Cl 0.17083679906152 0.08541839953076 0.91915063431828 35.453 > 13 22 Cl 0.67083679906152 0.08541839953076 0.91915063431828 35.453 > 13 23 Cl 0.17083679906152 0.58541839953076 0.91915063431828 35.453 > 13 24 Cl 0.67083679906152 0.58541839953076 0.91915063431828 35.453 > 13 25 Cl 0.41458160046924 0.08541839953076 0.25248396765161 35.453 > 25 26 Cl 0.91458160046924 0.08541839953076 0.25248396765161 35.453 > 25 27 Cl 0.41458160046924 0.58541839953076 0.25248396765161 35.453 > 25 28 Cl 0.91458160046924 0.58541839953076 0.25248396765161 35.453 > 25 29 Cl 0.41458160046924 0.08541839953076 0.58581730098495 35.453 > 25 30 Cl 0.91458160046924 0.08541839953076 0.58581730098495 35.453 > 25 31 Cl 0.41458160046924 0.58541839953076 0.58581730098495 35.453 > 25 32 Cl 0.91458160046924 0.58541839953076 0.58581730098495 35.453 > 25 33 Cl 0.41458160046924 0.08541839953076 0.91915063431828 35.453 > 25 34 Cl 0.91458160046924 0.08541839953076 0.91915063431828 35.453 > 25 35 Cl 0.41458160046924 0.58541839953076 0.91915063431828 35.453 > 25 36 Cl 0.91458160046924 0.58541839953076 0.91915063431828 35.453 > 25 37 Cl 0.08541839953076 0.17083679906152 0.08084936568172 35.453 > 37 38 Cl 0.58541839953076 0.17083679906152 0.08084936568172 35.453 > 37 39 Cl 0.08541839953076 0.67083679906152 0.08084936568172 35.453 > 37 40 Cl 0.58541839953076 0.67083679906152 0.08084936568172 35.453 > 37 41 Cl 0.08541839953076 0.17083679906152 0.41418269901505 35.453 > 37 42 Cl 0.58541839953076 0.17083679906152 0.41418269901505 35.453 > 37 43 Cl 0.08541839953076 0.67083679906152 0.41418269901505 35.453 > 37 44 Cl 0.58541839953076 0.67083679906152 0.41418269901505 35.453 > 37 45 Cl 0.08541839953076 0.17083679906152 0.74751603234839 35.453 > 37 46 Cl 0.58541839953076 0.17083679906152 0.74751603234839 35.453 > 37 47 Cl 0.08541839953076 0.67083679906152 0.74751603234839 35.453 > 37 48 Cl 0.58541839953076 0.67083679906152 0.74751603234839 35.453 > 37 49 Cl 0.32916320093848 0.41458160046924 0.08084936568172 35.453 > 49 50 Cl 0.82916320093848 0.41458160046924 0.08084936568172 35.453 > 49 51 Cl 0.32916320093848 0.91458160046924 0.08084936568172 35.453 > 49 52 Cl 0.82916320093848 0.91458160046924 0.08084936568172 35.453 > 49 53 Cl 0.32916320093848 0.41458160046924 0.41418269901505 35.453 > 49 54 Cl 0.82916320093848 0.41458160046924 0.41418269901505 35.453 > 49 55 Cl 0.32916320093848 0.91458160046924 0.41418269901505 35.453 > 49 56 Cl 0.82916320093848 0.91458160046924 0.41418269901505 35.453 > 49 57 Cl 0.32916320093848 0.41458160046924 0.74751603234839 35.453 > 49 58 Cl 0.82916320093848 0.41458160046924 0.74751603234839 35.453 > 49 59 Cl 0.32916320093848 0.91458160046924 0.74751603234839 35.453 > 49 60 Cl 0.82916320093848 0.91458160046924 0.74751603234839 35.453 > 49 61 Cl 0.08541839953076 0.41458160046924 0.08084936568172 35.453 > 61 62 Cl 0.58541839953076 0.41458160046924 0.08084936568172 35.453 > 61 63 Cl 0.08541839953076 0.91458160046924 0.08084936568172 35.453 > 61 64 Cl 0.58541839953076 0.91458160046924 0.08084936568172 35.453 > 61 65 Cl 0.08541839953076 0.41458160046924 0.41418269901505 35.453 > 61 66 Cl 0.58541839953076 0.41458160046924 0.41418269901505 35.453 > 61 67 Cl 0.08541839953076 0.91458160046924 0.41418269901505 35.453 > 61 68 Cl 0.58541839953076 0.91458160046924 0.41418269901505 35.453 > 61 69 Cl 0.08541839953076 0.41458160046924 0.74751603234839 35.453 > 61 70 Cl 0.58541839953076 0.41458160046924 0.74751603234839 35.453 > 61 71 Cl 0.08541839953076 0.91458160046924 0.74751603234839 35.453 > 61 72 Cl 0.58541839953076 0.91458160046924 0.74751603234839 35.453 > 61 73 Cs 0.33333333333333 0.16666666666667 0.08815465404292 132.905 > 73 74 Cs 0.83333333333333 0.16666666666667 0.08815465404292 132.905 > 73 75 Cs 0.33333333333333 0.66666666666667 0.08815465404292 132.905 > 73 76 Cs 0.83333333333333 0.66666666666667 0.08815465404292 132.905 > 73 77 Cs 0.33333333333333 0.16666666666667 0.42148798737626 132.905 > 73 78 Cs 0.83333333333333 0.16666666666667 0.42148798737626 132.905 > 73 79 Cs 0.33333333333333 0.66666666666667 0.42148798737626 132.905 > 73 80 Cs 0.83333333333333 0.66666666666667 0.42148798737626 132.905 > 73 81 Cs 0.33333333333333 0.16666666666667 0.75482132070959 132.905 > 73 82 Cs 0.83333333333333 0.16666666666667 0.75482132070959 132.905 > 73 83 Cs 0.33333333333333 0.66666666666667 0.75482132070959 132.905 > 73 84 Cs 0.83333333333333 0.66666666666667 0.75482132070959 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.24517867929041 132.905 > 85 86 Cs 0.66666666666667 0.33333333333333 0.24517867929041 132.905 > 85 87 Cs 0.16666666666667 0.83333333333333 0.24517867929041 132.905 > 85 88 Cs 0.66666666666667 0.83333333333333 0.24517867929041 132.905 > 85 89 Cs 0.16666666666667 0.33333333333333 0.57851201262374 132.905 > 85 90 Cs 0.66666666666667 0.33333333333333 0.57851201262374 132.905 > 85 91 Cs 0.16666666666667 0.83333333333333 0.57851201262374 132.905 > 85 92 Cs 0.66666666666667 0.83333333333333 0.57851201262374 132.905 > 85 93 Cs 0.16666666666667 0.33333333333333 0.91184534595708 132.905 > 85 94 Cs 0.66666666666667 0.33333333333333 0.91184534595708 132.905 > 85 95 Cs 0.16666666666667 0.83333333333333 0.91184534595708 132.905 > 85 96 Cs 0.66666666666667 0.83333333333333 0.91184534595708 132.905 > 85 97 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 97 98 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 97 99 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 97 100 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 97 101 Th 0.00000000000000 0.00000000000000 0.33333333333333 232.038 > 97 102 Th 0.50000000000000 0.00000000000000 0.33333333333333 232.038 > 97 103 Th 0.00000000000000 0.50000000000000 0.33333333333333 232.038 > 97 104 Th 0.50000000000000 0.50000000000000 0.33333333333333 232.038 > 97 105 Th 0.00000000000000 0.00000000000000 0.66666666666667 232.038 > 97 106 Th 0.50000000000000 0.00000000000000 0.66666666666667 232.038 > 97 107 Th 0.00000000000000 0.50000000000000 0.66666666666667 232.038 > 97 108 Th 0.50000000000000 0.50000000000000 0.66666666666667 232.038 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.9867851 -0.0000000 0.0000000 -0.0000000 2.9867851 0.0000000 0.0000000 0.0000000 2.8932101-------------------------- Born effective charges -------------------------- 1 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 2 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 3 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 4 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 5 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 6 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 7 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 8 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 9 Th 4.4023901 -0.0000000 0.0000000 -0.0000000 4.4023901 0.0000000 -0.0000000 -0.0000000 3.8421870----------------------------------------------------------------------------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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000064 (xyx) 0.00000064 (xyx) 0.00000064 (xxy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000011 (zy) -0.00000011 (zy) 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 06:24:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 06:24:06]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.546288213787887 0.000000000000000 0.000000000000000 b -3.773144106893944 6.535277297419405 0.000000000000000 c 0.000000000000000 0.000000000000000 6.011593330000000Atomic positions (fractional): 1 Cl 0.82916320093848 0.65832640187696 0.75745190295484 35.453 2 Cl 0.34167359812304 0.17083679906152 0.75745190295484 35.453 3 Cl 0.82916320093848 0.17083679906152 0.75745190295484 35.453 4 Cl 0.17083679906152 0.34167359812304 0.24254809704516 35.453 5 Cl 0.65832640187696 0.82916320093848 0.24254809704516 35.453 6 Cl 0.17083679906152 0.82916320093848 0.24254809704516 35.453 7 Cs 0.66666666666667 0.33333333333333 0.26446396212877 132.905 8 Cs 0.33333333333333 0.66666666666667 0.73553603787123 132.905 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038-------------------------------- supercell ---------------------------------Lattice vectors: a 15.092576427575773 0.000000000000000 0.000000000000000 b -7.546288213787888 13.070554594838811 0.000000000000000 c 0.000000000000000 0.000000000000000 18.034779990000001Atomic positions (fractional): 1 Cl 0.41458160046924 0.32916320093848 0.25248396765161 35.453 > 1 2 Cl 0.91458160046924 0.32916320093848 0.25248396765161 35.453 > 1 3 Cl 0.41458160046924 0.82916320093848 0.25248396765161 35.453 > 1 4 Cl 0.91458160046924 0.82916320093848 0.25248396765161 35.453 > 1 5 Cl 0.41458160046924 0.32916320093848 0.58581730098495 35.453 > 1 6 Cl 0.91458160046924 0.32916320093848 0.58581730098495 35.453 > 1 7 Cl 0.41458160046924 0.82916320093848 0.58581730098495 35.453 > 1 8 Cl 0.91458160046924 0.82916320093848 0.58581730098495 35.453 > 1 9 Cl 0.41458160046924 0.32916320093848 0.91915063431828 35.453 > 1 10 Cl 0.91458160046924 0.32916320093848 0.91915063431828 35.453 > 1 11 Cl 0.41458160046924 0.82916320093848 0.91915063431828 35.453 > 1 12 Cl 0.91458160046924 0.82916320093848 0.91915063431828 35.453 > 1 13 Cl 0.17083679906152 0.08541839953076 0.25248396765161 35.453 > 13 14 Cl 0.67083679906152 0.08541839953076 0.25248396765161 35.453 > 13 15 Cl 0.17083679906152 0.58541839953076 0.25248396765161 35.453 > 13 16 Cl 0.67083679906152 0.58541839953076 0.25248396765161 35.453 > 13 17 Cl 0.17083679906152 0.08541839953076 0.58581730098495 35.453 > 13 18 Cl 0.67083679906152 0.08541839953076 0.58581730098495 35.453 > 13 19 Cl 0.17083679906152 0.58541839953076 0.58581730098495 35.453 > 13 20 Cl 0.67083679906152 0.58541839953076 0.58581730098495 35.453 > 13 21 Cl 0.17083679906152 0.08541839953076 0.91915063431828 35.453 > 13 22 Cl 0.67083679906152 0.08541839953076 0.91915063431828 35.453 > 13 23 Cl 0.17083679906152 0.58541839953076 0.91915063431828 35.453 > 13 24 Cl 0.67083679906152 0.58541839953076 0.91915063431828 35.453 > 13 25 Cl 0.41458160046924 0.08541839953076 0.25248396765161 35.453 > 25 26 Cl 0.91458160046924 0.08541839953076 0.25248396765161 35.453 > 25 27 Cl 0.41458160046924 0.58541839953076 0.25248396765161 35.453 > 25 28 Cl 0.91458160046924 0.58541839953076 0.25248396765161 35.453 > 25 29 Cl 0.41458160046924 0.08541839953076 0.58581730098495 35.453 > 25 30 Cl 0.91458160046924 0.08541839953076 0.58581730098495 35.453 > 25 31 Cl 0.41458160046924 0.58541839953076 0.58581730098495 35.453 > 25 32 Cl 0.91458160046924 0.58541839953076 0.58581730098495 35.453 > 25 33 Cl 0.41458160046924 0.08541839953076 0.91915063431828 35.453 > 25 34 Cl 0.91458160046924 0.08541839953076 0.91915063431828 35.453 > 25 35 Cl 0.41458160046924 0.58541839953076 0.91915063431828 35.453 > 25 36 Cl 0.91458160046924 0.58541839953076 0.91915063431828 35.453 > 25 37 Cl 0.08541839953076 0.17083679906152 0.08084936568172 35.453 > 37 38 Cl 0.58541839953076 0.17083679906152 0.08084936568172 35.453 > 37 39 Cl 0.08541839953076 0.67083679906152 0.08084936568172 35.453 > 37 40 Cl 0.58541839953076 0.67083679906152 0.08084936568172 35.453 > 37 41 Cl 0.08541839953076 0.17083679906152 0.41418269901505 35.453 > 37 42 Cl 0.58541839953076 0.17083679906152 0.41418269901505 35.453 > 37 43 Cl 0.08541839953076 0.67083679906152 0.41418269901505 35.453 > 37 44 Cl 0.58541839953076 0.67083679906152 0.41418269901505 35.453 > 37 45 Cl 0.08541839953076 0.17083679906152 0.74751603234839 35.453 > 37 46 Cl 0.58541839953076 0.17083679906152 0.74751603234839 35.453 > 37 47 Cl 0.08541839953076 0.67083679906152 0.74751603234839 35.453 > 37 48 Cl 0.58541839953076 0.67083679906152 0.74751603234839 35.453 > 37 49 Cl 0.32916320093848 0.41458160046924 0.08084936568172 35.453 > 49 50 Cl 0.82916320093848 0.41458160046924 0.08084936568172 35.453 > 49 51 Cl 0.32916320093848 0.91458160046924 0.08084936568172 35.453 > 49 52 Cl 0.82916320093848 0.91458160046924 0.08084936568172 35.453 > 49 53 Cl 0.32916320093848 0.41458160046924 0.41418269901505 35.453 > 49 54 Cl 0.82916320093848 0.41458160046924 0.41418269901505 35.453 > 49 55 Cl 0.32916320093848 0.91458160046924 0.41418269901505 35.453 > 49 56 Cl 0.82916320093848 0.91458160046924 0.41418269901505 35.453 > 49 57 Cl 0.32916320093848 0.41458160046924 0.74751603234839 35.453 > 49 58 Cl 0.82916320093848 0.41458160046924 0.74751603234839 35.453 > 49 59 Cl 0.32916320093848 0.91458160046924 0.74751603234839 35.453 > 49 60 Cl 0.82916320093848 0.91458160046924 0.74751603234839 35.453 > 49 61 Cl 0.08541839953076 0.41458160046924 0.08084936568172 35.453 > 61 62 Cl 0.58541839953076 0.41458160046924 0.08084936568172 35.453 > 61 63 Cl 0.08541839953076 0.91458160046924 0.08084936568172 35.453 > 61 64 Cl 0.58541839953076 0.91458160046924 0.08084936568172 35.453 > 61 65 Cl 0.08541839953076 0.41458160046924 0.41418269901505 35.453 > 61 66 Cl 0.58541839953076 0.41458160046924 0.41418269901505 35.453 > 61 67 Cl 0.08541839953076 0.91458160046924 0.41418269901505 35.453 > 61 68 Cl 0.58541839953076 0.91458160046924 0.41418269901505 35.453 > 61 69 Cl 0.08541839953076 0.41458160046924 0.74751603234839 35.453 > 61 70 Cl 0.58541839953076 0.41458160046924 0.74751603234839 35.453 > 61 71 Cl 0.08541839953076 0.91458160046924 0.74751603234839 35.453 > 61 72 Cl 0.58541839953076 0.91458160046924 0.74751603234839 35.453 > 61 73 Cs 0.33333333333333 0.16666666666667 0.08815465404292 132.905 > 73 74 Cs 0.83333333333333 0.16666666666667 0.08815465404292 132.905 > 73 75 Cs 0.33333333333333 0.66666666666667 0.08815465404292 132.905 > 73 76 Cs 0.83333333333333 0.66666666666667 0.08815465404292 132.905 > 73 77 Cs 0.33333333333333 0.16666666666667 0.42148798737626 132.905 > 73 78 Cs 0.83333333333333 0.16666666666667 0.42148798737626 132.905 > 73 79 Cs 0.33333333333333 0.66666666666667 0.42148798737626 132.905 > 73 80 Cs 0.83333333333333 0.66666666666667 0.42148798737626 132.905 > 73 81 Cs 0.33333333333333 0.16666666666667 0.75482132070959 132.905 > 73 82 Cs 0.83333333333333 0.16666666666667 0.75482132070959 132.905 > 73 83 Cs 0.33333333333333 0.66666666666667 0.75482132070959 132.905 > 73 84 Cs 0.83333333333333 0.66666666666667 0.75482132070959 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.24517867929041 132.905 > 85 86 Cs 0.66666666666667 0.33333333333333 0.24517867929041 132.905 > 85 87 Cs 0.16666666666667 0.83333333333333 0.24517867929041 132.905 > 85 88 Cs 0.66666666666667 0.83333333333333 0.24517867929041 132.905 > 85 89 Cs 0.16666666666667 0.33333333333333 0.57851201262374 132.905 > 85 90 Cs 0.66666666666667 0.33333333333333 0.57851201262374 132.905 > 85 91 Cs 0.16666666666667 0.83333333333333 0.57851201262374 132.905 > 85 92 Cs 0.66666666666667 0.83333333333333 0.57851201262374 132.905 > 85 93 Cs 0.16666666666667 0.33333333333333 0.91184534595708 132.905 > 85 94 Cs 0.66666666666667 0.33333333333333 0.91184534595708 132.905 > 85 95 Cs 0.16666666666667 0.83333333333333 0.91184534595708 132.905 > 85 96 Cs 0.66666666666667 0.83333333333333 0.91184534595708 132.905 > 85 97 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 97 98 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 97 99 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 97 100 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 97 101 Th 0.00000000000000 0.00000000000000 0.33333333333333 232.038 > 97 102 Th 0.50000000000000 0.00000000000000 0.33333333333333 232.038 > 97 103 Th 0.00000000000000 0.50000000000000 0.33333333333333 232.038 > 97 104 Th 0.50000000000000 0.50000000000000 0.33333333333333 232.038 > 97 105 Th 0.00000000000000 0.00000000000000 0.66666666666667 232.038 > 97 106 Th 0.50000000000000 0.00000000000000 0.66666666666667 232.038 > 97 107 Th 0.00000000000000 0.50000000000000 0.66666666666667 232.038 > 97 108 Th 0.50000000000000 0.50000000000000 0.66666666666667 232.038 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.9867851 -0.0000000 0.0000000 -0.0000000 2.9867851 0.0000000 0.0000000 0.0000000 2.8932101-------------------------- Born effective charges -------------------------- 1 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 2 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 3 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 4 Cl -0.7570268 -0.0000000 -0.0000000 -0.0000000 -1.6438346 -0.6468497 -0.0000000 -0.6133847 -1.1007895 5 Cl -1.4221326 -0.3839990 0.5601883 -0.3839990 -0.9787287 0.3234249 0.5312068 0.3066924 -1.1007895 6 Cl -1.4221326 0.3839990 -0.5601883 0.3839990 -0.9787287 0.3234249 -0.5312068 0.3066924 -1.1007895 7 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 8 Cs 1.4000970 -0.0000000 0.0000000 -0.0000000 1.4000970 0.0000000 -0.0000000 -0.0000000 1.3812750 9 Th 4.4023901 -0.0000000 0.0000000 -0.0000000 4.4023901 0.0000000 -0.0000000 -0.0000000 3.8421870----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000064 (xyx) 0.00000064 (xyx) 0.00000064 (xxy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]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: 0.62, Number of G-points: 283, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/65) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating 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 0.299 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.696 ( 0.000 0.000 0.000) 0.000 7.696 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/65) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.192 ( 9.120 5.265 -4.139) 11.315 0.242 ( 10.469 6.044 -0.638) 12.105 0.450 ( 20.104 11.607 1.884) 23.291 0.474 ( 12.238 7.066 0.344) 14.136 1.104 ( -2.067 -1.193 0.423) 2.424 1.111 ( -1.773 -1.024 0.210) 2.058 1.254 ( -0.762 -0.440 -0.349) 0.946 1.312 ( 1.985 1.146 -1.396) 2.683 1.343 ( -2.755 -1.591 0.037) 3.182 1.454 ( 1.500 0.866 -0.961) 1.981 1.514 ( 5.354 3.091 1.536) 6.370 1.869 ( -2.264 -1.307 1.448) 2.989 2.360 ( 3.062 1.768 -0.252) 3.544 2.427 ( -2.353 -1.359 1.764) 3.240 2.441 ( -2.818 -1.627 -4.021) 5.173 2.473 ( 0.696 0.402 1.112) 1.372 2.946 ( -0.117 -0.068 1.088) 1.096 3.215 ( -1.875 -1.082 -1.266) 2.508 3.243 ( 0.566 0.327 -0.387) 0.760 3.272 ( 1.151 0.664 0.936) 1.625 3.537 ( -1.106 -0.639 -0.063) 1.279 7.159 ( -0.208 -0.120 -0.101) 0.260 7.185 ( 2.012 1.162 0.511) 2.379 7.700 ( 0.374 0.216 0.194) 0.474 7.825 ( -1.659 -0.958 -3.624) 4.100 8.741 ( -0.748 -0.432 2.779) 2.910 8.990 ( -0.294 -0.170 0.012) 0.340======================= Grid point 2 (3/65) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( 9.713 5.608 -2.310) 11.451 0.451 ( 8.289 4.786 -0.732) 9.599 0.737 ( 10.271 5.930 1.474) 11.951 0.878 ( 18.289 10.559 0.833) 21.134 1.061 ( -1.257 -0.726 0.601) 1.571 1.062 ( -2.451 -1.415 0.535) 2.880 1.219 ( -2.868 -1.656 -2.331) 4.050 1.285 ( -2.011 -1.161 2.182) 3.186 1.343 ( 0.436 0.252 -3.485) 3.522 1.518 ( 4.414 2.549 -0.825) 5.164 1.661 ( 7.748 4.473 2.470) 9.281 1.800 ( -3.945 -2.278 1.238) 4.721 2.341 ( -4.645 -2.682 1.679) 5.620 2.349 ( -5.261 -3.037 -3.664) 7.094 2.464 ( 5.347 3.087 0.717) 6.215 2.501 ( 1.691 0.976 -0.880) 2.141 2.944 ( -0.075 -0.043 2.257) 2.259 3.156 ( -3.417 -1.973 -2.449) 4.644 3.259 ( 0.883 0.510 -0.758) 1.271 3.302 ( 1.289 0.744 1.891) 2.406 3.506 ( -1.555 -0.898 -0.427) 1.845 7.153 ( -0.289 -0.167 -0.127) 0.357 7.241 ( 2.809 1.622 1.271) 3.484 7.710 ( 0.511 0.295 0.260) 0.645 7.771 ( -3.071 -1.773 -5.748) 6.754 8.729 ( -0.099 -0.057 4.120) 4.121 8.974 ( -1.186 -0.685 0.022) 1.370======================= Grid point 3 (4/65) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.602 ( 5.164 2.982 -0.669) 6.001 0.602 ( 7.728 4.462 -0.764) 8.956 0.870 ( 1.417 0.818 1.423) 2.168 1.013 ( -1.494 -0.862 0.379) 1.766 1.084 ( 3.465 2.000 1.615) 4.314 1.131 ( -4.397 -2.539 -1.504) 5.296 1.242 ( 11.215 6.475 -1.061) 12.993 1.262 ( 2.643 1.526 3.083) 4.338 1.333 ( -1.089 -0.629 -3.793) 3.995 1.635 ( 5.481 3.164 -1.122) 6.427 1.690 ( -6.099 -3.521 0.234) 7.046 1.844 ( 8.354 4.823 2.752) 10.032 2.216 ( -6.545 -3.778 -3.480) 8.320 2.226 ( -5.152 -2.975 1.956) 6.263 2.540 ( 1.628 0.940 -0.948) 2.105 2.586 ( 5.162 2.980 0.136) 5.962 2.942 ( -0.105 -0.061 3.280) 3.282 3.074 ( -3.594 -2.075 -3.258) 5.276 3.279 ( 0.815 0.471 -0.833) 1.257 3.318 ( 0.083 0.048 2.095) 2.097 3.478 ( -0.766 -0.442 -0.710) 1.135 7.148 ( -0.202 -0.116 -0.079) 0.246 7.299 ( 2.231 1.288 1.599) 3.032 7.700 ( -3.034 -1.752 -4.720) 5.878 7.720 ( 0.349 0.201 0.174) 0.439 8.743 ( 1.264 0.730 3.105) 3.430 8.937 ( -1.965 -1.134 -0.133) 2.272======================= Grid point 4 (5/65) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 -0.000) 0.000 0.870 ( -0.000 -0.000 0.000) 0.000 1.000 ( 0.000 0.000 -0.000) 0.000 1.065 ( -0.000 -0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 -0.000) 0.000 1.314 ( 0.000 0.000 -0.000) 0.000 1.501 ( 0.000 0.000 -0.000) 0.000 1.531 ( -0.000 -0.000 -0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 -0.000 -0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 -0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 -0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 -0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 -0.000) 0.000 7.661 ( 0.000 0.000 -0.000) 0.000 7.725 ( 0.000 0.000 -0.000) 0.000 8.765 ( 0.000 0.000 -0.000) 0.000 8.908 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/65) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.310 ( 5.260 9.111 0.000) 10.521 0.450 ( 6.327 10.959 0.000) 12.654 0.679 ( 7.119 12.331 0.000) 14.239 0.750 ( 10.289 17.822 0.000) 20.579 1.054 ( -1.508 -2.612 0.000) 3.016 1.094 ( -0.877 -1.518 0.000) 1.753 1.239 ( -0.735 -1.272 0.000) 1.469 1.284 ( -1.850 -3.205 0.000) 3.700 1.360 ( 1.196 2.072 0.000) 2.393 1.481 ( 1.381 2.392 0.000) 2.762 1.622 ( 4.466 7.736 0.000) 8.933 1.818 ( -2.186 -3.786 0.000) 4.372 2.338 ( -3.551 -6.150 0.000) 7.102 2.422 ( 2.321 4.021 0.000) 4.643 2.435 ( -0.941 -1.631 0.000) 1.883 2.474 ( 0.776 1.345 0.000) 1.553 2.945 ( -0.003 -0.006 0.000) 0.007 3.173 ( -1.781 -3.085 0.000) 3.562 3.274 ( 0.319 0.553 0.000) 0.639 3.276 ( 0.997 1.727 0.000) 1.994 3.514 ( -0.961 -1.664 0.000) 1.921 7.173 ( 0.246 0.427 0.000) 0.493 7.205 ( 1.060 1.836 0.000) 2.120 7.644 ( -2.701 -4.678 0.000) 5.401 7.867 ( 2.256 3.908 0.000) 4.512 8.718 ( -0.968 -1.677 0.000) 1.936 8.980 ( -0.559 -0.969 0.000) 1.118======================= Grid point 11 (7/65) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( 7.779 6.629 -0.245) 10.223 0.632 ( 3.051 10.613 -0.957) 11.084 0.868 ( 2.450 5.660 1.038) 6.255 1.026 ( -0.075 0.135 -0.684) 0.702 1.042 ( 4.863 2.543 1.600) 5.717 1.118 ( 8.687 9.165 0.561) 12.640 1.186 ( -4.229 -1.610 -2.232) 5.046 1.237 ( 0.657 -3.321 1.722) 3.798 1.378 ( -1.885 2.474 -2.287) 3.861 1.559 ( 5.299 2.074 0.034) 5.691 1.730 ( -3.526 -4.507 0.415) 5.737 1.789 ( 5.841 7.852 1.161) 9.855 2.208 ( -3.781 -7.206 -0.564) 8.157 2.363 ( -6.552 1.108 -0.111) 6.646 2.489 ( 3.686 -1.322 -0.578) 3.959 2.550 ( 3.879 4.900 0.013) 6.249 2.945 ( -0.145 0.096 1.668) 1.677 3.098 ( -2.935 -4.001 -1.651) 5.229 3.283 ( 0.059 1.394 -1.094) 1.773 3.313 ( 1.104 0.774 1.809) 2.256 3.480 ( -0.914 -1.731 -0.419) 2.002 7.168 ( -1.383 1.366 -0.158) 1.950 7.257 ( 3.440 0.350 1.035) 3.610 7.551 ( -0.309 -9.016 -1.351) 9.122 7.937 ( -2.977 11.177 -1.853) 11.714 8.694 ( 1.453 -3.426 2.297) 4.374 8.949 ( -1.408 -2.017 -0.024) 2.460======================= Grid point 12 (8/65) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.662 ( 4.878 2.942 0.192) 5.700 0.742 ( -1.875 8.801 -0.944) 9.048 0.881 ( -1.085 0.363 0.742) 1.364 1.011 ( -0.853 0.467 0.138) 0.983 1.094 ( -3.477 -0.866 -0.495) 3.618 1.147 ( 1.982 4.289 1.336) 4.910 1.227 ( 1.627 -2.295 -0.121) 2.816 1.331 ( -0.089 1.344 -0.894) 1.616 1.407 ( 7.944 6.033 -0.102) 9.975 1.597 ( -5.296 -5.452 -0.580) 7.623 1.680 ( 3.694 1.720 -0.101) 4.076 1.920 ( 3.471 -0.353 1.471) 3.787 2.119 ( -0.676 -0.123 -0.953) 1.175 2.254 ( -7.705 2.491 0.117) 8.098 2.527 ( 2.685 -2.227 -0.464) 3.519 2.651 ( 2.261 3.490 -0.047) 4.159 2.941 ( -0.335 -0.131 2.213) 2.242 3.019 ( -1.233 -3.425 -2.086) 4.196 3.297 ( -0.033 1.261 -0.843) 1.517 3.323 ( -0.413 0.574 1.408) 1.576 3.459 ( 0.324 -1.515 -0.396) 1.599 7.160 ( -1.080 1.375 -0.052) 1.749 7.313 ( 2.360 0.321 1.075) 2.613 7.473 ( 2.867 -10.774 -1.321) 11.227 7.976 ( -7.582 15.123 -0.989) 16.947 8.701 ( 3.870 -5.180 1.393) 6.614 8.905 ( -0.854 -2.029 -0.111) 2.204======================= Grid point 19 (9/65) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.629 ( 3.194 5.531 0.000) 6.387 0.810 ( 4.259 7.376 0.000) 8.517 0.907 ( 0.108 0.187 0.000) 0.216 1.018 ( -0.666 -1.153 0.000) 1.332 1.142 ( 1.973 3.417 0.000) 3.945 1.155 ( 0.635 1.099 0.000) 1.269 1.172 ( -1.071 -1.855 0.000) 2.142 1.308 ( 5.121 8.871 0.000) 10.243 1.404 ( -0.096 -0.166 0.000) 0.192 1.593 ( -0.857 -1.484 0.000) 1.713 1.663 ( 0.454 0.786 0.000) 0.908 1.891 ( -0.014 -0.025 0.000) 0.029 2.124 ( 0.375 0.649 0.000) 0.749 2.369 ( -0.766 -1.326 0.000) 1.531 2.459 ( -0.539 -0.934 0.000) 1.078 2.648 ( 2.847 4.931 0.000) 5.694 2.945 ( -0.060 -0.105 0.000) 0.121 3.010 ( -2.676 -4.635 0.000) 5.352 3.306 ( 0.658 1.140 0.000) 1.316 3.331 ( 0.431 0.746 0.000) 0.861 3.445 ( -0.931 -1.612 0.000) 1.861 7.193 ( 0.561 0.971 0.000) 1.121 7.268 ( 0.659 1.141 0.000) 1.318 7.404 ( -3.619 -6.268 0.000) 7.238 8.146 ( 5.716 9.900 0.000) 11.432 8.612 ( -2.716 -4.705 0.000) 5.432 8.902 ( -1.471 -2.549 0.000) 2.943======================= Grid point 20 (10/65) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.684 ( 0.035 -0.060 0.000) 0.070 0.899 ( -0.749 1.297 0.000) 1.497 0.903 ( -3.751 6.497 -0.000) 7.502 1.002 ( 1.021 -1.768 0.000) 2.041 1.102 ( -1.029 1.782 -0.000) 2.058 1.160 ( 1.749 -3.029 0.000) 3.497 1.245 ( -1.869 3.237 -0.000) 3.738 1.368 ( -1.708 2.958 0.000) 3.416 1.446 ( 1.893 -3.279 0.000) 3.786 1.522 ( 0.385 -0.666 0.000) 0.769 1.723 ( -1.636 2.833 -0.000) 3.271 1.839 ( 2.857 -4.948 0.000) 5.713 2.173 ( -1.337 2.316 0.000) 2.674 2.332 ( -3.213 5.566 0.000) 6.427 2.457 ( 2.829 -4.901 -0.000) 5.659 2.707 ( -1.059 1.834 -0.000) 2.118 2.939 ( -0.058 0.100 -0.000) 0.116 2.959 ( 1.330 -2.303 0.000) 2.659 3.322 ( -0.611 1.059 -0.000) 1.222 3.334 ( -0.209 0.363 0.000) 0.419 3.429 ( 0.718 -1.244 0.000) 1.436 7.202 ( -1.747 3.027 -0.000) 3.495 7.305 ( 3.400 -5.888 0.000) 6.799 7.317 ( 0.261 -0.451 0.000) 0.521 8.261 ( -7.818 13.541 0.000) 15.636 8.551 ( 5.661 -9.805 -0.000) 11.322 8.873 ( 0.596 -1.032 -0.000) 1.191======================= Grid point 73 (11/65) =======================q-point: ( 0.00 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.191 ( 0.000 0.000 9.596) 9.596 0.191 ( 0.000 0.000 9.596) 9.596 0.466 ( 0.000 0.000 21.615) 21.615 0.479 ( 0.000 0.000 13.616) 13.616 1.120 ( 0.000 0.000 -1.154) 1.154 1.120 ( 0.000 -0.000 -1.154) 1.154 1.233 ( 0.000 0.000 -3.746) 3.746 1.233 ( 0.000 -0.000 -3.746) 3.746 1.262 ( 0.000 -0.000 0.018) 0.018 1.448 ( 0.000 0.000 0.127) 0.127 1.448 ( 0.000 0.000 0.127) 0.127 1.625 ( -0.000 0.000 0.550) 0.550 2.300 ( 0.000 0.000 -2.272) 2.272 2.389 ( 0.000 0.000 -6.097) 6.097 2.389 ( 0.000 -0.000 -6.097) 6.097 2.954 ( 0.000 -0.000 0.879) 0.879 2.954 ( 0.000 0.000 0.879) 0.879 3.035 ( 0.000 0.000 0.607) 0.607 3.272 ( 0.000 -0.000 3.032) 3.032 3.272 ( -0.000 -0.000 3.032) 3.032 3.525 ( 0.000 0.000 -2.380) 2.380 7.173 ( 0.000 -0.000 1.101) 1.101 7.173 ( 0.000 -0.000 1.101) 1.101 7.678 ( 0.000 -0.000 -1.615) 1.615 7.678 ( -0.000 0.000 -1.615) 1.615 8.721 ( 0.000 0.000 -1.793) 1.793 8.992 ( 0.000 0.000 -0.052) 0.052======================= Grid point 74 (12/65) =======================q-point: ( 0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.277 ( 5.036 2.908 9.312) 10.979 0.295 ( 7.916 4.571 5.196) 10.515 0.601 ( 9.667 5.581 10.304) 15.191 0.638 ( 13.598 7.851 13.870) 20.951 1.095 ( -1.617 -0.934 -1.520) 2.408 1.106 ( -1.503 -0.868 -0.168) 1.744 1.229 ( 0.239 0.138 -5.317) 5.324 1.244 ( -0.688 -0.397 0.252) 0.833 1.384 ( 3.191 1.842 -1.318) 3.913 1.448 ( 1.311 0.757 -0.347) 1.553 1.485 ( 5.006 2.890 -1.446) 5.959 1.667 ( 2.683 1.549 -6.668) 7.353 2.323 ( 1.250 0.722 -3.480) 3.767 2.365 ( -0.875 -0.505 -6.738) 6.814 2.406 ( 0.823 0.475 -3.602) 3.725 2.656 ( -11.584 -6.688 8.756) 15.987 2.969 ( 0.593 0.342 1.271) 1.443 3.196 ( 3.370 1.946 -2.388) 4.566 3.230 ( -2.883 -1.664 2.435) 4.124 3.317 ( 2.831 1.634 3.279) 4.630 3.511 ( -1.267 -0.731 -2.388) 2.800 7.169 ( -0.232 -0.134 1.051) 1.084 7.204 ( 2.736 1.579 1.327) 3.426 7.686 ( 0.436 0.252 -1.525) 1.606 7.757 ( 1.666 0.962 -2.353) 3.039 8.689 ( -0.865 -0.499 -4.504) 4.613 8.986 ( -0.456 -0.264 -0.212) 0.568======================= Grid point 75 (13/65) =======================q-point: ( 0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.436 ( 9.108 5.259 5.303) 11.779 0.472 ( 7.474 4.315 2.534) 8.995 0.831 ( 9.444 5.452 6.816) 12.860 0.954 ( 12.768 7.372 5.833) 15.855 1.056 ( -0.992 -0.573 -0.458) 1.233 1.077 ( -0.340 -0.197 0.987) 1.062 1.214 ( -1.835 -1.060 1.545) 2.623 1.225 ( -0.681 -0.393 -6.551) 6.598 1.369 ( -1.810 -1.045 4.723) 5.164 1.508 ( 3.987 2.302 -0.709) 4.658 1.643 ( 4.797 2.769 -8.087) 9.802 1.707 ( 3.271 1.889 -2.477) 4.517 2.302 ( -3.212 -1.854 -4.931) 6.170 2.326 ( -3.776 -2.180 -3.259) 5.443 2.468 ( 4.615 2.664 -0.859) 5.397 2.490 ( -3.203 -1.849 2.473) 4.449 2.984 ( 0.847 0.489 1.473) 1.768 3.147 ( -4.507 -2.602 1.787) 5.503 3.237 ( 1.179 0.681 -0.664) 1.514 3.376 ( 2.231 1.288 4.045) 4.796 3.471 ( -2.115 -1.221 -2.740) 3.671 7.164 ( -0.224 -0.129 1.124) 1.153 7.286 ( 4.439 2.563 2.641) 5.766 7.696 ( 0.412 0.238 -1.636) 1.703 7.720 ( -3.740 -2.159 0.585) 4.358 8.691 ( 0.547 0.316 -6.659) 6.689 8.968 ( -1.267 -0.732 -0.429) 1.525======================= Grid point 76 (14/65) =======================q-point: ( 0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( 5.096 2.942 1.583) 6.094 0.644 ( 8.764 5.060 3.840) 10.824 0.928 ( -0.429 -0.248 3.566) 3.600 1.007 ( -0.847 -0.489 -0.604) 1.149 1.100 ( -3.015 -1.741 -0.269) 3.492 1.138 ( 3.627 2.094 3.602) 5.524 1.214 ( 1.253 0.724 -6.692) 6.847 1.268 ( 4.836 2.792 2.697) 6.201 1.358 ( 3.808 2.199 5.224) 6.828 1.614 ( 5.258 3.036 -1.129) 6.176 1.616 ( -4.004 -2.312 -6.070) 7.631 1.869 ( 7.551 4.360 -0.649) 8.744 2.202 ( -5.333 -3.079 -4.285) 7.502 2.210 ( -5.281 -3.049 1.833) 6.367 2.484 ( 1.297 0.749 -3.459) 3.770 2.577 ( 4.505 2.601 -1.162) 5.330 3.012 ( 1.761 1.017 1.730) 2.670 3.037 ( -5.251 -3.032 1.357) 6.213 3.258 ( 0.703 0.406 -0.228) 0.843 3.393 ( -1.361 -0.786 2.572) 3.014 3.445 ( 0.601 0.347 -1.277) 1.453 7.160 ( -0.104 -0.060 1.258) 1.264 7.379 ( 3.128 1.806 5.547) 6.620 7.642 ( -2.037 -1.176 -0.590) 2.425 7.702 ( 0.163 0.094 -1.862) 1.872 8.700 ( -0.015 -0.009 -6.836) 6.837 8.931 ( -1.886 -1.089 -0.385) 2.212======================= Grid point 77 (15/65) =======================q-point: (-0.50 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.685 ( 0.995 0.574 1.921) 2.238 0.767 ( 0.758 0.438 5.061) 5.136 0.897 ( -1.323 -0.764 2.362) 2.813 0.986 ( -1.686 -0.973 -0.984) 2.181 1.063 ( 2.513 1.451 0.035) 2.902 1.123 ( -2.765 -1.596 -2.163) 3.856 1.271 ( -1.276 -0.737 1.786) 2.316 1.309 ( 4.419 2.551 0.562) 5.133 1.482 ( -5.064 -2.924 -3.145) 6.639 1.530 ( 4.553 2.629 1.773) 5.548 1.708 ( 1.868 1.079 -0.263) 2.173 1.926 ( -4.047 -2.337 -4.035) 6.174 2.101 ( -2.508 -1.448 -5.367) 6.098 2.187 ( 4.681 2.703 6.301) 8.302 2.512 ( 0.793 0.458 -4.174) 4.273 2.635 ( -0.030 -0.017 -1.805) 1.806 2.934 ( -3.387 -1.956 0.424) 3.934 3.067 ( 3.227 1.863 2.868) 4.702 3.266 ( 0.090 0.052 -0.306) 0.323 3.356 ( -1.342 -0.775 0.702) 1.701 3.466 ( 0.776 0.448 0.498) 1.025 7.160 ( 0.081 0.047 1.377) 1.380 7.383 ( -2.414 -1.394 4.981) 5.708 7.681 ( 5.284 3.051 1.945) 6.404 7.702 ( -0.173 -0.100 -2.077) 2.087 8.671 ( -2.898 -1.673 -8.316) 8.964 8.906 ( 0.090 0.052 -0.348) 0.364======================= Grid point 79 (16/65) =======================q-point: (-0.38 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.644 ( -4.467 -2.579 3.328) 6.138 0.676 ( -7.170 -4.140 5.282) 9.821 0.875 ( -1.658 -0.957 1.670) 2.541 0.987 ( 1.426 0.823 -1.739) 2.395 1.058 ( -2.381 -1.375 -1.229) 3.011 1.151 ( 1.704 0.984 1.873) 2.717 1.235 ( -2.401 -1.386 -0.146) 2.776 1.313 ( -5.559 -3.210 4.132) 7.634 1.372 ( 1.219 0.704 0.751) 1.595 1.621 ( 1.862 1.075 -4.938) 5.385 1.660 ( -5.198 -3.001 0.989) 6.083 1.777 ( -7.702 -4.447 -3.204) 9.453 2.130 ( 4.299 2.482 -7.114) 8.675 2.332 ( 7.057 4.074 6.193) 10.235 2.509 ( -0.969 -0.560 -3.451) 3.628 2.568 ( -5.242 -3.026 -1.721) 6.292 2.900 ( -0.057 -0.033 -0.409) 0.414 3.148 ( 3.852 2.224 3.517) 5.671 3.267 ( 0.071 0.041 -0.109) 0.137 3.333 ( -1.007 -0.582 0.842) 1.436 3.478 ( 0.453 0.261 -0.153) 0.545 7.164 ( 0.238 0.138 1.430) 1.456 7.315 ( -3.303 -1.907 2.695) 4.670 7.695 ( -0.424 -0.245 -2.173) 2.228 7.823 ( 6.416 3.704 6.689) 9.981 8.588 ( -3.749 -2.165 -10.919) 11.746 8.930 ( 1.674 0.967 -0.754) 2.075======================= Grid point 80 (17/65) =======================q-point: (-0.25 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.503 ( -8.031 -4.637 6.109) 11.105 0.507 ( -7.650 -4.417 4.470) 9.900 0.774 ( -7.346 -4.241 4.529) 9.616 0.919 ( -13.512 -7.801 4.482) 16.233 1.048 ( 1.221 0.705 -0.773) 1.608 1.056 ( 1.255 0.724 0.696) 1.607 1.231 ( 0.124 0.072 -0.372) 0.399 1.347 ( 4.557 2.631 5.868) 7.882 1.358 ( -2.431 -1.403 -0.930) 2.957 1.546 ( -4.097 -2.366 1.118) 4.861 1.558 ( -7.129 -4.116 -8.197) 11.617 1.674 ( -1.320 -0.762 -5.893) 6.087 2.239 ( 4.869 2.811 -7.486) 9.363 2.442 ( -5.512 -3.182 -1.697) 6.587 2.453 ( 0.566 0.327 -2.700) 2.778 2.508 ( 4.591 2.651 6.312) 8.243 2.912 ( 0.865 0.499 -0.350) 1.058 3.225 ( 2.914 1.682 3.657) 4.970 3.268 ( -0.123 -0.071 0.946) 0.956 3.301 ( -2.042 -1.179 0.465) 2.404 3.492 ( 0.898 0.518 -1.431) 1.767 7.169 ( 0.252 0.146 1.385) 1.415 7.245 ( -2.898 -1.673 1.580) 3.701 7.685 ( -0.436 -0.252 -2.091) 2.151 7.912 ( 0.531 0.307 6.088) 6.119 8.550 ( 1.233 0.712 -10.793) 10.886 8.965 ( 1.289 0.744 -0.713) 1.650======================= Grid point 81 (18/65) =======================q-point: (-0.12 0.00 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.321 ( -8.732 -5.041 6.343) 11.912 0.322 ( -8.499 -4.907 6.433) 11.734 0.589 ( -8.287 -4.785 9.927) 13.788 0.608 ( -11.926 -6.885 14.690) 20.135 1.087 ( 1.970 1.137 -1.207) 2.575 1.101 ( 1.868 1.078 -0.527) 2.220 1.236 ( 0.332 0.192 -1.044) 1.112 1.287 ( -3.309 -1.910 -2.671) 4.662 1.388 ( -7.274 -4.200 -6.285) 10.490 1.426 ( 1.120 0.647 1.867) 2.272 1.483 ( -2.059 -1.189 0.893) 2.539 1.647 ( -1.335 -0.771 -6.786) 6.959 2.320 ( 0.702 0.406 -5.690) 5.748 2.354 ( -0.604 -0.349 -3.424) 3.495 2.423 ( -1.705 -0.984 -5.083) 5.451 2.679 ( 10.510 6.068 9.538) 15.436 2.934 ( 1.021 0.589 0.257) 1.207 3.226 ( -5.200 -3.002 -2.316) 6.436 3.267 ( -0.175 -0.101 2.438) 2.446 3.270 ( 1.113 0.642 3.464) 3.694 3.514 ( 0.878 0.507 -2.219) 2.440 7.173 ( 0.098 0.056 1.249) 1.254 7.192 ( -1.777 -1.026 1.175) 2.364 7.678 ( -0.175 -0.101 -1.859) 1.870 7.826 ( -7.867 -4.542 -2.850) 9.520 8.639 ( 5.684 3.282 -3.785) 7.577 8.985 ( 0.558 0.322 -0.290) 0.706======================= Grid point 83 (19/65) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( 2.212 8.136 7.076) 11.007 0.484 ( 3.599 11.709 2.957) 12.602 0.755 ( 7.491 9.077 6.567) 13.477 0.843 ( 9.529 12.466 8.047) 17.634 1.056 ( -0.650 -1.777 0.079) 1.894 1.080 ( -0.326 -2.047 -0.800) 2.222 1.219 ( -1.353 -0.533 -1.043) 1.789 1.289 ( -2.965 3.165 -2.214) 4.869 1.389 ( -1.456 -1.284 4.518) 4.917 1.481 ( 1.857 2.728 -1.038) 3.460 1.579 ( 6.308 5.866 -5.627) 10.289 1.679 ( 1.814 0.514 -6.226) 6.505 2.286 ( -0.652 -4.917 -6.373) 8.076 2.385 ( -0.970 3.289 -4.017) 5.282 2.449 ( 1.476 3.434 -2.409) 4.447 2.525 ( -4.957 -6.228 7.044) 10.629 2.949 ( 2.327 -1.512 0.607) 2.841 3.193 ( -4.050 -2.247 2.228) 5.139 3.259 ( -0.846 3.258 -0.651) 3.428 3.330 ( 3.770 -0.182 3.388) 5.072 3.490 ( -1.484 -1.277 -2.133) 2.895 7.180 ( -0.220 0.704 0.865) 1.137 7.229 ( 2.826 1.488 2.036) 3.788 7.653 ( -2.359 -2.503 0.047) 3.440 7.868 ( -3.251 7.247 -0.185) 7.945 8.621 ( 3.776 -4.977 -7.281) 9.594 8.973 ( -0.525 -1.159 -0.509) 1.370======================= Grid point 84 (20/65) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 7.086 6.835 4.477) 10.815 0.641 ( 2.058 10.882 1.500) 11.176 0.922 ( 2.470 2.209 3.426) 4.767 1.014 ( 0.532 0.576 -0.262) 0.827 1.083 ( 4.878 1.154 1.160) 5.145 1.113 ( 3.351 4.233 1.727) 5.669 1.191 ( -0.119 0.505 0.357) 0.630 1.274 ( -0.477 3.999 -0.005) 4.028 1.355 ( -1.818 0.247 3.069) 3.575 1.555 ( 4.109 1.858 -0.847) 4.589 1.632 ( -0.890 -2.153 -7.692) 8.037 1.798 ( 6.844 6.267 -0.530) 9.295 2.197 ( -3.051 -6.103 -2.527) 7.276 2.345 ( -6.776 1.900 -2.334) 7.414 2.450 ( 1.390 -2.495 -1.121) 3.068 2.542 ( 3.811 4.666 -1.013) 6.109 2.974 ( 2.393 -1.157 1.095) 2.875 3.092 ( -4.937 -3.211 1.589) 6.100 3.273 ( -0.599 2.515 0.018) 2.586 3.382 ( 2.583 -0.348 4.034) 4.803 3.446 ( -1.885 -1.423 -2.654) 3.553 7.178 ( -1.041 1.312 1.080) 1.993 7.308 ( 5.457 0.000 3.320) 6.387 7.560 ( -2.684 -6.806 2.092) 7.609 7.892 ( -4.615 11.656 -2.315) 12.748 8.639 ( 3.677 -4.943 -6.968) 9.301 8.942 ( -1.358 -2.006 -0.511) 2.476======================= Grid point 85 (21/65) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.713 ( 5.469 2.967 3.529) 7.153 0.746 ( -1.288 8.218 1.304) 8.420 0.922 ( -1.156 0.391 2.857) 3.106 1.005 ( -0.632 0.028 -0.448) 0.775 1.074 ( -3.481 -0.572 -0.598) 3.578 1.182 ( -2.485 0.274 -1.699) 3.023 1.219 ( 4.973 2.238 2.425) 5.969 1.323 ( -1.482 2.861 0.701) 3.298 1.429 ( 7.805 4.033 1.665) 8.942 1.544 ( -3.388 -4.554 -3.118) 6.476 1.669 ( 4.087 2.399 -1.020) 4.848 1.900 ( 1.226 -3.351 -2.866) 4.577 2.146 ( 1.710 2.830 0.472) 3.340 2.230 ( -8.270 1.445 -0.762) 8.430 2.473 ( 2.887 -1.963 -4.042) 5.341 2.635 ( 1.846 3.190 -1.550) 3.998 2.979 ( -4.388 -2.721 0.659) 5.205 3.011 ( 3.244 -0.995 2.394) 4.153 3.287 ( -0.624 2.378 0.157) 2.464 3.377 ( -1.971 -0.656 1.329) 2.466 3.437 ( 2.014 -1.233 -0.172) 2.367 7.174 ( -0.929 1.481 1.355) 2.212 7.390 ( 2.534 -0.160 5.946) 6.466 7.465 ( 2.621 -9.235 0.553) 9.616 7.933 ( -5.974 15.046 -2.926) 16.451 8.638 ( 2.156 -6.179 -7.053) 9.622 8.901 ( -0.666 -1.835 -0.270) 1.971======================= Grid point 86 (22/65) =======================q-point: (-0.50 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( -5.253 -2.198 3.521) 6.695 0.786 ( -3.772 5.120 2.869) 6.977 0.896 ( -1.935 0.198 2.103) 2.865 0.994 ( -0.322 1.917 -1.490) 2.449 1.080 ( 0.536 -0.217 -1.537) 1.642 1.147 ( -1.210 2.947 1.073) 3.362 1.235 ( -0.689 -2.059 1.142) 2.454 1.360 ( -0.810 0.925 2.038) 2.380 1.412 ( -5.209 -1.680 -0.239) 5.478 1.566 ( 4.862 -0.031 -2.206) 5.340 1.682 ( -3.090 -3.752 0.005) 4.860 1.859 ( -1.373 -1.686 -3.609) 4.213 2.125 ( -3.469 1.750 -3.840) 5.463 2.270 ( 5.309 5.474 3.757) 8.501 2.486 ( 1.347 -3.284 -3.993) 5.342 2.634 ( -3.926 -0.027 -1.766) 4.305 2.917 ( -1.405 0.411 0.293) 1.493 3.069 ( 4.956 -1.415 2.631) 5.787 3.299 ( -0.969 3.100 0.293) 3.261 3.343 ( -1.246 -0.762 0.864) 1.697 3.455 ( 1.584 -1.421 0.129) 2.132 7.176 ( -0.657 1.674 1.443) 2.306 7.341 ( -2.755 -3.120 3.234) 5.271 7.518 ( 8.809 -6.216 2.971) 11.183 7.975 ( -6.073 13.799 -0.853) 15.100 8.588 ( -0.385 -5.990 -8.826) 10.674 8.902 ( 1.934 -0.365 -0.434) 2.015======================= Grid point 87 (23/65) =======================q-point: (-0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.560 ( -8.151 -3.486 4.765) 10.065 0.682 ( -10.268 0.642 3.320) 10.810 0.883 ( -4.204 2.064 2.019) 5.100 1.006 ( -3.143 0.949 -1.095) 3.461 1.041 ( 0.902 -0.288 -0.372) 1.017 1.121 ( -8.744 -2.223 2.698) 9.417 1.216 ( 0.713 -0.998 0.494) 1.323 1.291 ( 1.376 0.098 4.933) 5.122 1.396 ( -1.556 0.032 0.313) 1.587 1.549 ( -3.142 -3.954 -2.336) 5.564 1.632 ( 0.517 -0.411 -5.906) 5.943 1.760 ( -9.080 1.184 -1.502) 9.279 2.176 ( 5.528 1.932 -5.397) 7.964 2.400 ( 4.958 2.801 2.701) 6.303 2.456 ( 0.263 -4.578 -2.124) 5.053 2.537 ( -6.222 -0.431 -1.522) 6.420 2.923 ( -0.084 2.288 -0.007) 2.290 3.139 ( 5.207 -2.115 2.370) 6.099 3.306 ( -1.479 0.186 -0.220) 1.507 3.321 ( -1.107 1.954 2.723) 3.529 3.468 ( 1.652 -1.090 -1.058) 2.244 7.182 ( -0.529 1.490 1.226) 2.000 7.273 ( -2.555 -1.686 2.337) 3.851 7.597 ( 6.626 -4.481 2.179) 8.291 7.971 ( -5.277 3.590 1.599) 6.579 8.555 ( 0.516 0.896 -10.039) 10.092 8.941 ( 2.296 0.252 -0.700) 2.413======================= Grid point 92 (24/65) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.673 ( 2.973 5.124 3.548) 6.905 0.834 ( 2.457 8.425 1.873) 8.974 0.921 ( 1.942 -0.477 1.119) 2.291 1.015 ( -1.228 -0.906 -0.430) 1.586 1.110 ( 4.886 -0.532 -2.625) 5.572 1.140 ( -3.970 -0.292 0.226) 3.987 1.230 ( 2.452 3.681 4.749) 6.490 1.357 ( 4.415 4.757 3.232) 7.250 1.402 ( -2.065 2.633 0.057) 3.347 1.538 ( -2.007 -2.825 -4.715) 5.851 1.641 ( 1.939 3.138 -1.300) 3.912 1.862 ( 0.425 -1.729 -2.422) 3.006 2.144 ( 1.835 2.544 -0.534) 3.182 2.361 ( -2.074 -2.411 1.000) 3.334 2.403 ( -1.405 -0.649 -5.360) 5.579 2.634 ( 2.612 4.442 -1.501) 5.367 2.949 ( 2.337 -1.262 0.760) 2.763 3.029 ( -4.560 -3.065 2.043) 5.861 3.320 ( -0.437 2.320 0.374) 2.391 3.367 ( 3.126 -1.221 2.563) 4.223 3.421 ( -2.521 -1.001 -1.342) 3.027 7.205 ( 0.421 1.357 1.242) 1.887 7.303 ( 2.028 -0.059 2.791) 3.451 7.449 ( -4.787 -4.823 4.204) 7.991 8.112 ( 2.826 10.201 -3.033) 11.011 8.532 ( 0.259 -5.470 -7.276) 9.107 8.897 ( -1.362 -2.303 -0.351) 2.698======================= Grid point 93 (25/65) =======================q-point: ( 0.38 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.723 ( 0.308 -0.483 2.933) 2.989 0.906 ( -2.960 6.594 0.615) 7.254 0.951 ( -1.795 1.534 4.113) 4.742 0.998 ( 0.983 -1.188 -0.472) 1.613 1.076 ( -1.148 1.136 -1.981) 2.556 1.135 ( 2.153 -3.438 -1.820) 4.446 1.301 ( -3.424 3.869 4.714) 6.994 1.383 ( 0.264 3.582 1.369) 3.844 1.456 ( -2.646 -4.397 -0.678) 5.176 1.478 ( 4.373 0.451 -2.067) 4.858 1.707 ( -0.877 1.699 -1.373) 2.354 1.800 ( 1.967 -4.517 -3.158) 5.852 2.239 ( -2.067 2.062 5.079) 5.858 2.275 ( -2.453 5.729 -5.386) 8.237 2.405 ( 3.354 -5.154 -4.496) 7.617 2.684 ( -0.870 1.540 -2.117) 2.759 2.947 ( -1.926 -0.229 1.310) 2.340 2.983 ( 2.914 -1.687 2.248) 4.049 3.341 ( -0.240 3.091 0.871) 3.220 3.365 ( -2.257 -0.819 1.030) 2.613 3.404 ( 2.338 -2.049 -0.438) 3.140 7.218 ( -1.643 3.138 1.527) 3.857 7.319 ( 2.000 -5.775 1.393) 6.268 7.384 ( 1.492 -0.417 5.826) 6.028 8.215 ( -6.199 13.042 -4.202) 15.039 8.479 ( 4.040 -9.509 -6.481) 12.196 8.871 ( 0.584 -0.968 -0.117) 1.137======================= Grid point 146 (26/65) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.401 ( 0.000 0.000 10.538) 10.538 0.401 ( 0.000 0.000 10.538) 10.538 0.772 ( 0.000 0.000 13.546) 13.546 0.882 ( 0.000 0.000 17.962) 17.962 1.082 ( 0.000 0.000 -2.406) 2.406 1.082 ( 0.000 -0.000 -2.406) 2.406 1.170 ( 0.000 0.000 -1.685) 1.685 1.170 ( 0.000 0.000 -1.685) 1.685 1.265 ( 0.000 0.000 0.349) 0.349 1.429 ( 0.000 -0.000 -1.958) 1.958 1.429 ( 0.000 -0.000 -1.958) 1.958 1.630 ( 0.000 0.000 -0.324) 0.324 2.218 ( 0.000 0.000 -9.686) 9.686 2.218 ( 0.000 -0.000 -9.686) 9.686 2.235 ( 0.000 0.000 -3.862) 3.862 2.985 ( 0.000 0.000 1.846) 1.846 2.985 ( 0.000 0.000 1.846) 1.846 3.060 ( 0.000 0.000 1.941) 1.941 3.341 ( 0.000 0.000 3.178) 3.178 3.341 ( 0.000 -0.000 3.178) 3.178 3.452 ( 0.000 0.000 -4.503) 4.503 7.205 ( 0.000 -0.000 1.865) 1.865 7.205 ( 0.000 0.000 1.865) 1.865 7.633 ( 0.000 -0.000 -2.585) 2.585 7.633 ( 0.000 -0.000 -2.585) 2.585 8.676 ( 0.000 0.000 -2.375) 2.375 8.989 ( 0.000 0.000 -0.218) 0.218======================= Grid point 147 (27/65) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( 4.146 2.394 8.296) 9.578 0.493 ( 4.989 2.880 10.954) 12.376 0.834 ( 5.359 3.094 10.877) 12.514 0.940 ( 5.087 2.937 12.784) 14.069 1.064 ( -0.340 -0.196 -0.490) 0.627 1.089 ( -0.416 -0.240 -1.849) 1.910 1.150 ( -0.120 -0.069 -0.964) 0.974 1.258 ( 1.339 0.773 0.887) 1.783 1.287 ( 5.459 3.151 -4.123) 7.532 1.422 ( 1.048 0.605 -2.195) 2.507 1.502 ( 4.110 2.373 -0.030) 4.746 1.597 ( -1.887 -1.090 -1.596) 2.701 2.186 ( -0.862 -0.498 -9.769) 9.820 2.205 ( -1.288 -0.743 -7.855) 7.994 2.307 ( 4.425 2.555 -5.128) 7.240 2.794 ( -9.791 -5.653 5.519) 12.580 3.001 ( 0.541 0.312 1.650) 1.765 3.174 ( 4.145 2.393 0.009) 4.786 3.295 ( -3.085 -1.781 3.351) 4.891 3.377 ( 2.013 1.162 1.476) 2.754 3.446 ( -0.508 -0.293 -3.071) 3.126 7.201 ( -0.177 -0.102 1.886) 1.897 7.241 ( 3.138 1.812 2.105) 4.191 7.641 ( 0.344 0.198 -2.644) 2.674 7.705 ( 4.622 2.668 -2.811) 6.032 8.609 ( -4.692 -2.709 -3.129) 6.257 8.980 ( -0.710 -0.410 -0.354) 0.893======================= Grid point 148 (28/65) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.552 ( 5.422 3.130 5.101) 8.075 0.598 ( 5.133 2.963 9.547) 11.237 0.969 ( 5.260 3.037 5.081) 7.919 1.000 ( -0.367 -0.212 -1.309) 1.376 1.074 ( -0.511 -0.295 -2.266) 2.342 1.136 ( 5.067 2.925 6.479) 8.729 1.161 ( 1.522 0.879 2.622) 3.156 1.261 ( 0.902 0.521 3.042) 3.215 1.412 ( 3.880 2.240 -2.742) 5.252 1.478 ( 3.832 2.212 -2.185) 4.935 1.507 ( -1.886 -1.089 -0.635) 2.269 1.672 ( 7.542 4.354 -2.016) 8.939 2.158 ( -3.113 -1.797 -8.323) 9.066 2.176 ( -0.266 -0.153 -9.354) 9.359 2.419 ( 5.501 3.176 -3.664) 7.333 2.602 ( -7.103 -4.101 6.989) 10.775 3.013 ( 0.614 0.354 1.314) 1.493 3.208 ( -4.643 -2.681 3.451) 6.376 3.232 ( 1.495 0.863 -0.425) 1.778 3.392 ( -1.072 -0.619 -3.637) 3.842 3.456 ( 1.625 0.938 2.616) 3.220 7.198 ( -0.074 -0.043 2.045) 2.047 7.343 ( 5.960 3.441 2.684) 7.387 7.647 ( 0.172 0.099 -2.902) 2.909 7.753 ( -1.091 -0.630 1.525) 1.978 8.527 ( -2.076 -1.198 -7.620) 7.988 8.958 ( -1.388 -0.801 -0.604) 1.713======================= Grid point 149 (29/65) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.662 ( 4.344 2.508 3.094) 5.894 0.731 ( 6.472 3.737 4.306) 8.625 0.997 ( 0.767 0.443 -0.343) 0.950 0.999 ( -1.419 -0.819 3.095) 3.502 1.079 ( -0.006 -0.004 -4.373) 4.373 1.118 ( -4.666 -2.694 1.293) 5.540 1.244 ( 5.362 3.096 4.857) 7.869 1.333 ( 1.940 1.120 2.926) 3.685 1.449 ( 0.722 0.417 2.758) 2.881 1.511 ( 2.092 1.208 -2.216) 3.278 1.584 ( 5.598 3.232 -1.609) 6.661 1.836 ( 5.649 3.262 -1.853) 6.781 2.065 ( -5.262 -3.038 -8.158) 10.172 2.171 ( 0.345 0.199 -6.910) 6.921 2.496 ( -2.358 -1.361 5.800) 6.407 2.532 ( 4.230 2.442 -3.105) 5.787 3.029 ( 0.186 0.107 1.104) 1.124 3.105 ( -3.653 -2.109 3.469) 5.461 3.246 ( -0.290 -0.167 -2.739) 2.760 3.364 ( -0.839 -0.484 -1.275) 1.602 3.489 ( 1.126 0.650 2.756) 3.047 7.197 ( 0.051 0.030 2.246) 2.247 7.494 ( 7.070 4.082 4.655) 9.398 7.648 ( -0.083 -0.048 -3.202) 3.204 7.676 ( -4.348 -2.510 3.629) 6.194 8.505 ( -0.754 -0.435 -10.588) 10.624 8.921 ( -1.767 -1.020 -0.603) 2.128======================= Grid point 150 (30/65) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( 1.975 1.140 2.662) 3.505 0.841 ( 2.244 1.296 1.204) 2.857 0.957 ( -1.970 -1.138 3.244) 3.962 0.985 ( -4.666 -2.694 1.181) 5.516 1.062 ( -1.305 -0.753 -2.462) 2.887 1.073 ( 4.749 2.742 0.792) 5.541 1.317 ( -2.192 -1.266 2.498) 3.557 1.348 ( 3.533 2.040 2.198) 4.634 1.439 ( -2.013 -1.162 -0.394) 2.358 1.562 ( 1.275 0.736 1.075) 1.824 1.704 ( 3.992 2.305 0.122) 4.611 1.857 ( -3.622 -2.091 -2.118) 4.688 1.942 ( -4.731 -2.731 -9.292) 10.779 2.232 ( 4.759 2.748 -4.977) 7.414 2.488 ( 1.256 0.725 5.112) 5.314 2.581 ( -0.323 -0.187 -3.267) 3.288 2.969 ( -3.511 -2.027 2.697) 4.869 3.120 ( 3.420 1.975 1.979) 4.418 3.228 ( -0.770 -0.445 -4.968) 5.047 3.360 ( 0.159 0.092 1.503) 1.515 3.501 ( -0.072 -0.041 2.036) 2.038 7.200 ( 0.169 0.097 2.387) 2.395 7.506 ( -5.160 -2.979 6.135) 8.552 7.643 ( -0.300 -0.173 -3.387) 3.404 7.739 ( 9.489 5.478 3.315) 11.447 8.456 ( -4.152 -2.397 -11.271) 12.248 8.895 ( -0.213 -0.123 -0.619) 0.666======================= Grid point 152 (31/65) =======================q-point: (-0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( -2.710 -1.565 4.569) 5.538 0.779 ( -6.195 -3.577 4.273) 8.333 0.925 ( -0.969 -0.560 2.856) 3.068 0.961 ( 1.766 1.020 -0.630) 2.134 1.032 ( -1.123 -0.649 -0.886) 1.571 1.200 ( 4.849 2.800 0.192) 5.603 1.253 ( -3.741 -2.160 3.569) 5.603 1.376 ( -2.337 -1.349 2.038) 3.381 1.392 ( 0.284 0.164 1.062) 1.111 1.539 ( -3.425 -1.977 -2.258) 4.554 1.670 ( -6.096 -3.520 -0.154) 7.041 1.732 ( -6.604 -3.813 -0.999) 7.691 1.947 ( 4.462 2.576 -9.587) 10.883 2.315 ( 1.711 0.988 -7.960) 8.201 2.515 ( -5.098 -2.943 -3.241) 6.720 2.548 ( 4.254 2.456 7.718) 9.149 2.924 ( -0.572 -0.330 2.357) 2.448 3.209 ( 4.205 2.428 2.176) 5.321 3.227 ( 0.714 0.412 -4.941) 5.009 3.359 ( -0.433 -0.250 2.331) 2.384 3.488 ( -1.034 -0.597 0.949) 1.525 7.204 ( 0.211 0.122 2.393) 2.405 7.390 ( -4.902 -2.830 4.094) 6.986 7.636 ( -0.362 -0.209 -3.355) 3.381 7.961 ( 8.914 5.147 6.337) 12.088 8.332 ( -5.613 -3.241 -12.721) 14.277 8.912 ( 1.524 0.880 -0.845) 1.952======================= Grid point 153 (32/65) =======================q-point: (-0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.628 ( -6.033 -3.483 6.865) 9.780 0.634 ( -6.772 -3.910 6.644) 10.262 0.890 ( -2.573 -1.485 5.681) 6.411 0.999 ( 0.446 0.257 1.472) 1.560 1.027 ( 0.744 0.429 -1.070) 1.372 1.130 ( -5.814 -3.357 6.278) 9.192 1.234 ( -0.769 -0.444 0.971) 1.316 1.349 ( -4.229 -2.442 0.517) 4.911 1.372 ( -3.277 -1.892 -4.847) 6.149 1.471 ( 1.744 1.007 2.592) 3.283 1.542 ( -4.337 -2.504 -1.777) 5.314 1.593 ( -5.650 -3.262 -2.651) 7.042 2.056 ( 4.761 2.749 -9.264) 10.772 2.311 ( -1.523 -0.879 -9.023) 9.193 2.388 ( -5.750 -3.320 -3.387) 7.454 2.667 ( 6.283 3.627 7.668) 10.556 2.932 ( 0.980 0.566 1.990) 2.289 3.247 ( 0.329 0.190 -3.433) 3.454 3.292 ( 3.102 1.791 2.562) 4.404 3.337 ( -1.380 -0.797 2.426) 2.903 3.464 ( -0.937 -0.541 -0.825) 1.361 7.208 ( 0.107 0.062 2.242) 2.246 7.294 ( -3.768 -2.175 2.765) 5.155 7.629 ( -0.200 -0.115 -3.108) 3.117 7.969 ( -8.326 -4.807 -1.295) 9.701 8.371 ( 9.252 5.342 -5.048) 11.816 8.949 ( 1.618 0.934 -0.720) 2.003======================= Grid point 154 (33/65) =======================q-point: (-0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.478 ( -6.816 -3.935 8.743) 11.764 0.488 ( -5.901 -3.407 9.141) 11.402 0.818 ( -3.414 -1.971 10.888) 11.580 0.931 ( -4.210 -2.431 14.316) 15.119 1.054 ( 1.406 0.812 -1.937) 2.527 1.089 ( 0.472 0.272 -0.513) 0.748 1.200 ( -3.060 -1.767 -2.450) 4.299 1.241 ( -4.483 -2.589 -1.117) 5.296 1.275 ( -1.984 -1.146 -1.457) 2.716 1.461 ( -3.785 -2.185 -0.895) 4.461 1.473 ( -2.391 -1.381 -1.848) 3.322 1.584 ( 3.816 2.203 -0.739) 4.469 2.149 ( 3.621 2.090 -9.456) 10.339 2.266 ( -2.259 -1.304 -9.349) 9.706 2.282 ( -3.577 -2.065 -3.924) 5.698 2.825 ( 8.140 4.699 5.650) 10.966 2.959 ( 1.319 0.761 1.918) 2.449 3.195 ( -5.267 -3.041 -0.866) 6.143 3.326 ( 0.413 0.239 2.480) 2.525 3.340 ( 1.145 0.661 2.910) 3.196 3.452 ( -0.137 -0.079 -3.299) 3.303 7.208 ( -0.085 -0.049 2.015) 2.018 7.227 ( -2.131 -1.231 2.068) 3.214 7.628 ( 0.101 0.059 -2.780) 2.783 7.751 ( -9.301 -5.370 -3.968) 11.450 8.583 ( 7.996 4.616 -2.028) 9.453 8.978 ( 0.936 0.540 -0.358) 1.139======================= Grid point 156 (34/65) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.571 ( 1.588 8.837 6.144) 10.879 0.575 ( 1.940 6.070 9.255) 11.237 0.904 ( 5.060 3.192 6.476) 8.816 0.992 ( 1.201 0.952 2.318) 2.779 1.058 ( 1.308 -1.411 -0.203) 1.935 1.101 ( 2.252 3.987 5.276) 6.986 1.201 ( -1.756 4.203 0.866) 4.636 1.273 ( -0.942 2.428 0.684) 2.693 1.377 ( 4.479 5.031 -4.697) 8.212 1.481 ( -0.315 4.524 -2.351) 5.108 1.499 ( -0.734 -4.350 2.550) 5.095 1.606 ( 5.669 4.431 -2.905) 7.760 2.114 ( 0.755 -4.837 -9.274) 10.487 2.249 ( -3.271 2.790 -8.533) 9.554 2.377 ( 4.124 4.821 -4.132) 7.571 2.673 ( -6.577 -6.240 7.030) 11.473 2.976 ( 2.595 -1.813 1.838) 3.660 3.236 ( -0.295 1.382 -1.463) 2.035 3.257 ( -3.835 -1.232 3.005) 5.026 3.382 ( 2.614 -0.314 0.381) 2.660 3.447 ( -0.559 0.416 -0.666) 0.963 7.210 ( -0.293 0.772 1.933) 2.102 7.280 ( 3.392 2.310 2.655) 4.888 7.629 ( 0.175 -0.690 -2.149) 2.263 7.845 ( -2.298 9.895 -2.226) 10.400 8.487 ( 0.688 -8.980 -4.824) 10.217 8.961 ( -0.537 -1.522 -0.576) 1.714======================= Grid point 157 (35/65) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.672 ( 3.945 4.703 6.834) 9.186 0.688 ( 1.297 9.426 3.073) 9.999 0.970 ( 1.600 -1.693 0.629) 2.413 1.013 ( -0.375 0.410 0.617) 0.830 1.065 ( 2.845 -0.516 -2.595) 3.885 1.170 ( -0.850 1.539 3.573) 3.982 1.235 ( -0.987 5.837 3.140) 6.701 1.310 ( 3.162 4.067 3.801) 6.403 1.436 ( -0.084 -2.266 3.004) 3.764 1.476 ( 2.970 0.476 -4.314) 5.259 1.542 ( 2.719 3.873 -1.583) 4.990 1.772 ( 6.594 5.545 -1.661) 8.774 2.069 ( -0.468 -4.948 -8.463) 9.814 2.218 ( -3.277 2.313 -8.692) 9.573 2.489 ( 2.770 2.641 -2.155) 4.392 2.536 ( -3.064 -1.564 6.002) 6.918 3.002 ( 2.240 -1.069 1.584) 2.945 3.149 ( -4.625 -3.374 3.122) 6.521 3.255 ( -0.325 0.903 -2.734) 2.897 3.388 ( -1.421 0.508 -1.640) 2.229 3.461 ( 1.898 -0.402 2.982) 3.558 7.212 ( -0.704 1.376 2.125) 2.627 7.378 ( 6.663 0.132 3.154) 7.373 7.607 ( -1.249 -2.802 1.318) 3.339 7.855 ( -6.165 9.183 -0.810) 11.090 8.455 ( 3.115 -5.642 -9.407) 11.403 8.930 ( -1.174 -1.974 -0.612) 2.376======================= Grid point 158 (36/65) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.770 ( 1.496 5.706 2.298) 6.330 0.788 ( 2.153 3.645 1.996) 4.680 0.973 ( -0.661 -0.839 1.892) 2.173 1.002 ( 1.027 -0.184 0.040) 1.044 1.079 ( -3.193 -0.290 0.310) 3.221 1.121 ( -2.333 2.257 -1.422) 3.544 1.290 ( 0.535 2.034 2.496) 3.264 1.372 ( 0.505 3.243 3.533) 4.822 1.433 ( 1.093 -1.780 -0.541) 2.158 1.531 ( 2.584 0.451 1.494) 3.019 1.645 ( 5.352 2.720 -1.036) 6.092 1.839 ( -0.691 -4.360 -2.322) 4.988 2.036 ( -2.502 2.350 -8.254) 8.940 2.201 ( 0.436 1.851 -6.310) 6.590 2.464 ( 0.370 -1.932 4.994) 5.368 2.588 ( 1.252 2.908 -2.445) 4.000 3.007 ( -2.184 -1.643 2.103) 3.448 3.074 ( 1.167 -1.299 3.042) 3.507 3.247 ( -1.070 0.340 -5.213) 5.333 3.374 ( -1.037 1.296 0.974) 1.925 3.482 ( 1.415 -1.306 2.591) 3.228 7.214 ( -0.785 1.683 2.382) 3.020 7.477 ( 6.455 -6.386 1.331) 9.177 7.543 ( -1.612 -1.286 7.040) 7.336 7.866 ( -4.432 12.844 -3.174) 13.953 8.444 ( 1.053 -5.596 -10.521) 11.963 8.894 ( -0.671 -1.581 -0.405) 1.765======================= Grid point 159 (37/65) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( -3.844 -0.679 3.898) 5.517 0.831 ( -0.291 2.870 1.132) 3.099 0.951 ( -4.839 -1.428 2.332) 5.558 0.968 ( 0.004 2.169 -0.184) 2.177 1.043 ( -0.468 -0.867 -1.362) 1.681 1.182 ( 3.240 6.387 1.295) 7.278 1.267 ( -1.992 -2.155 1.963) 3.531 1.403 ( -2.278 -1.692 0.385) 2.864 1.417 ( -0.496 3.730 2.687) 4.624 1.536 ( -0.603 -4.231 -0.744) 4.338 1.685 ( -2.749 -4.804 0.549) 5.562 1.796 ( 1.644 -0.087 -2.201) 2.749 1.975 ( -5.817 3.492 -9.015) 11.283 2.269 ( 3.823 0.511 -6.937) 7.937 2.482 ( 3.357 -1.219 5.530) 6.583 2.584 ( -3.580 0.383 -2.186) 4.212 2.952 ( -2.195 0.504 2.660) 3.486 3.124 ( 4.731 -1.350 2.337) 5.447 3.242 ( -0.170 1.448 -5.753) 5.935 3.376 ( -0.604 1.549 2.385) 2.907 3.481 ( 0.330 -1.926 1.745) 2.620 7.218 ( -0.754 1.704 2.455) 3.082 7.417 ( -2.394 -5.308 3.517) 6.802 7.584 ( 4.139 -2.026 2.857) 5.422 7.957 ( 0.598 11.339 -0.411) 11.363 8.369 ( -2.913 -5.669 -11.307) 12.979 8.891 ( 1.373 -0.208 -0.541) 1.491======================= Grid point 160 (38/65) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.684 ( -5.575 -2.414 6.854) 9.158 0.753 ( -8.716 -1.340 3.518) 9.494 0.926 ( 0.041 1.359 1.621) 2.116 0.996 ( -0.756 2.643 -0.067) 2.750 1.027 ( 0.417 -0.045 -0.633) 0.759 1.199 ( -3.964 -2.105 3.113) 5.462 1.262 ( -2.202 1.978 4.330) 5.245 1.354 ( -1.022 -2.249 0.530) 2.527 1.411 ( -1.153 1.094 0.435) 1.647 1.458 ( -1.749 -3.155 -2.209) 4.229 1.579 ( -4.107 -3.680 -0.983) 5.602 1.729 ( -9.158 1.494 -1.475) 9.396 2.011 ( 4.131 3.603 -9.134) 10.653 2.291 ( 0.553 -3.153 -8.695) 9.265 2.481 ( -5.860 -0.454 -3.312) 6.747 2.566 ( 5.606 -0.728 7.823) 9.652 2.948 ( -0.442 2.596 2.142) 3.395 3.190 ( 4.957 -1.889 1.467) 5.504 3.262 ( 0.599 0.508 -3.441) 3.529 3.378 ( -1.193 2.098 2.134) 3.221 3.462 ( -0.241 -1.725 0.729) 1.888 7.219 ( -0.703 0.954 2.224) 2.520 7.336 ( -3.267 -1.637 3.313) 4.932 7.616 ( 1.691 -1.036 -0.555) 2.059 8.007 ( -2.622 -3.899 1.544) 4.946 8.331 ( 2.256 5.104 -10.177) 11.607 8.925 ( 2.171 0.488 -0.734) 2.343======================= Grid point 165 (39/65) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 1.198 3.157 3.691) 5.003 0.870 ( 1.106 8.041 1.552) 8.264 0.945 ( 2.833 0.281 1.209) 3.093 1.004 ( -0.917 -1.062 -0.392) 1.456 1.052 ( 3.347 -0.944 -2.201) 4.116 1.187 ( -4.452 -0.866 3.298) 5.608 1.329 ( 5.506 1.055 2.405) 6.101 1.385 ( 0.774 2.693 -0.265) 2.814 1.409 ( -3.875 4.355 0.747) 5.877 1.489 ( 3.196 -0.429 2.104) 3.851 1.617 ( 0.762 3.904 -1.092) 4.125 1.814 ( -0.471 -3.175 -1.713) 3.638 2.036 ( 4.603 3.240 -8.485) 10.183 2.246 ( -3.042 0.070 -8.961) 9.464 2.457 ( -2.444 -2.657 6.293) 7.255 2.590 ( 2.271 3.600 -1.830) 4.633 2.984 ( 2.482 -0.468 2.369) 3.463 3.088 ( -3.992 -2.818 3.011) 5.740 3.259 ( -0.057 -0.237 -5.860) 5.865 3.403 ( 0.167 0.570 1.449) 1.565 3.449 ( -0.122 -0.479 2.664) 2.710 7.244 ( 0.542 1.714 2.340) 2.951 7.363 ( 1.297 -1.048 2.816) 3.273 7.560 ( -2.243 -2.099 5.528) 6.324 8.038 ( -1.150 8.379 -3.553) 9.173 8.341 ( 2.496 -5.264 -10.130) 11.686 8.890 ( -0.973 -1.928 -0.337) 2.186======================= Grid point 166 (40/65) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( 0.754 -0.788 1.932) 2.218 0.926 ( -2.860 5.448 1.232) 6.275 0.980 ( 0.172 0.389 -0.918) 1.011 1.012 ( 0.327 2.904 0.299) 2.938 1.056 ( -4.417 -2.403 0.560) 5.060 1.128 ( 4.636 -2.074 1.770) 5.379 1.358 ( -5.499 4.572 -0.630) 7.179 1.409 ( 0.416 -0.238 -0.437) 0.648 1.440 ( 2.862 2.757 2.559) 4.727 1.505 ( -0.540 -3.071 3.966) 5.045 1.679 ( 1.028 0.473 -1.029) 1.529 1.736 ( 0.904 -3.781 -2.559) 4.654 2.117 ( -4.331 4.490 -8.822) 10.805 2.215 ( 2.390 -0.899 -8.192) 8.580 2.426 ( 1.172 -1.582 6.806) 7.085 2.628 ( -0.685 1.085 -2.527) 2.834 2.995 ( -2.024 0.678 2.931) 3.626 3.044 ( 2.576 -1.826 3.257) 4.537 3.256 ( -0.287 0.398 -6.947) 6.964 3.405 ( -0.911 1.753 2.345) 3.067 3.447 ( 1.091 -2.014 2.514) 3.401 7.262 ( -1.622 3.186 2.524) 4.376 7.358 ( 2.264 -5.146 2.197) 6.036 7.533 ( 0.599 -0.345 7.718) 7.749 8.104 ( -3.817 10.742 -5.989) 12.877 8.307 ( 2.257 -7.886 -9.274) 12.381 8.869 ( 0.400 -0.754 -0.052) 0.855======================= Grid point 219 (41/65) =======================q-point: ( 0.00 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.611 ( 0.000 0.000 8.823) 8.823 0.611 ( -0.000 0.000 8.823) 8.823 1.011 ( 0.000 0.000 8.747) 8.747 1.029 ( 0.000 -0.000 -2.523) 2.523 1.029 ( 0.000 0.000 -2.523) 2.523 1.175 ( 0.000 0.000 2.329) 2.329 1.175 ( -0.000 -0.000 2.329) 2.329 1.184 ( 0.000 0.000 9.112) 9.112 1.291 ( 0.000 0.000 3.686) 3.686 1.367 ( 0.000 0.000 -3.967) 3.967 1.367 ( 0.000 0.000 -3.967) 3.967 1.601 ( 0.000 0.000 -2.643) 2.643 2.021 ( 0.000 -0.000 -8.164) 8.164 2.021 ( 0.000 0.000 -8.164) 8.164 2.153 ( 0.000 0.000 -3.507) 3.507 3.020 ( 0.000 0.000 1.330) 1.330 3.020 ( 0.000 -0.000 1.330) 1.330 3.121 ( 0.000 0.000 3.901) 3.901 3.343 ( 0.000 0.000 -5.754) 5.754 3.395 ( 0.000 0.000 1.856) 1.856 3.395 ( 0.000 -0.000 1.856) 1.856 7.245 ( 0.000 0.000 1.719) 1.719 7.245 ( 0.000 0.000 1.719) 1.719 7.580 ( 0.000 0.000 -2.222) 2.222 7.580 ( -0.000 -0.000 -2.222) 2.222 8.632 ( 0.000 0.000 -1.599) 1.599 8.984 ( 0.000 0.000 -0.222) 0.222======================= Grid point 220 (42/65) =======================q-point: ( 0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 1.784 1.030 8.198) 8.453 0.709 ( 5.902 3.408 8.867) 11.184 0.991 ( -2.285 -1.319 -2.143) 3.399 1.017 ( 0.857 0.495 6.034) 6.115 1.049 ( 0.535 0.309 -1.231) 1.377 1.190 ( 1.888 1.090 3.916) 4.482 1.198 ( 1.260 0.727 5.830) 6.009 1.240 ( 4.027 2.325 0.159) 4.653 1.311 ( 2.150 1.242 5.086) 5.660 1.360 ( 1.214 0.701 -3.570) 3.835 1.452 ( 5.842 3.373 -4.283) 7.991 1.570 ( -2.390 -1.380 -1.853) 3.324 1.998 ( -0.410 -0.237 -7.061) 7.077 2.029 ( -0.929 -0.536 -7.909) 7.982 2.208 ( 4.665 2.694 -4.030) 6.728 2.903 ( -6.871 -3.967 4.938) 9.345 3.028 ( 0.146 0.084 0.759) 0.778 3.183 ( 2.194 1.266 0.578) 2.598 3.323 ( -0.408 -0.236 -4.510) 4.534 3.357 ( -2.763 -1.595 2.416) 4.002 3.442 ( 2.591 1.496 0.982) 3.149 7.242 ( -0.022 -0.013 1.893) 1.893 7.283 ( 3.285 1.896 1.641) 4.133 7.585 ( 0.095 0.055 -2.496) 2.498 7.648 ( 5.533 3.194 -2.243) 6.771 8.559 ( -6.005 -3.467 -1.601) 7.116 8.973 ( -0.943 -0.545 -0.322) 1.136======================= Grid point 221 (43/65) =======================q-point: ( 0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( 2.869 1.656 6.092) 6.935 0.800 ( 1.682 0.971 9.031) 9.237 0.959 ( 0.054 0.031 -2.605) 2.606 1.039 ( 0.557 0.322 1.235) 1.393 1.058 ( 0.697 0.402 2.490) 2.617 1.209 ( -1.222 -0.705 0.903) 1.675 1.238 ( 2.392 1.381 2.311) 3.601 1.316 ( 2.830 1.634 0.864) 3.380 1.408 ( 6.228 3.596 4.341) 8.400 1.430 ( 4.885 2.820 -1.791) 5.918 1.509 ( -2.050 -1.183 -1.193) 2.651 1.620 ( 8.241 4.758 -3.351) 10.089 1.988 ( -2.738 -1.581 -7.110) 7.781 2.000 ( 0.359 0.207 -5.994) 6.008 2.334 ( 6.233 3.598 -3.909) 8.190 2.759 ( -5.797 -3.347 7.735) 10.229 3.031 ( 0.258 0.149 0.264) 0.398 3.180 ( -1.907 -1.101 -4.931) 5.400 3.276 ( -4.442 -2.565 2.849) 5.868 3.343 ( 1.671 0.965 -0.445) 1.980 3.495 ( 2.063 1.191 1.027) 2.594 7.243 ( 0.139 0.080 2.140) 2.146 7.389 ( 6.301 3.638 1.472) 7.423 7.584 ( -0.138 -0.080 -2.846) 2.851 7.768 ( 3.868 2.233 0.305) 4.477 8.407 ( -6.646 -3.837 -3.760) 8.545 8.945 ( -1.555 -0.898 -0.572) 1.885======================= Grid point 222 (44/65) =======================q-point: ( 0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( 2.573 1.486 3.614) 4.679 0.812 ( 0.394 0.228 3.011) 3.045 0.994 ( 2.778 1.604 -0.004) 3.208 1.037 ( -0.488 -0.282 0.800) 0.978 1.074 ( 0.337 0.195 3.775) 3.795 1.139 ( -4.487 -2.590 0.907) 5.260 1.296 ( 2.733 1.578 -0.712) 3.235 1.368 ( 1.491 0.861 0.783) 1.891 1.470 ( -1.054 -0.608 0.343) 1.264 1.539 ( 4.262 2.461 2.739) 5.632 1.556 ( 6.132 3.540 -1.106) 7.166 1.796 ( 6.475 3.739 -2.791) 7.981 1.907 ( -4.578 -2.643 -5.795) 7.844 2.010 ( 0.892 0.515 -5.867) 5.957 2.460 ( 4.523 2.611 -3.381) 6.222 2.664 ( -2.403 -1.387 9.219) 9.627 3.046 ( 0.992 0.573 0.168) 1.158 3.126 ( -2.615 -1.509 -7.651) 8.225 3.172 ( -4.470 -2.581 2.897) 5.919 3.378 ( 1.410 0.814 1.542) 2.242 3.529 ( 0.917 0.529 1.015) 1.467 7.248 ( 0.216 0.125 2.336) 2.349 7.557 ( 8.799 5.080 1.299) 10.243 7.579 ( -0.289 -0.167 -3.088) 3.106 7.770 ( -3.739 -2.159 4.979) 6.590 8.307 ( -2.495 -1.440 -7.754) 8.272 8.908 ( -1.635 -0.944 -0.586) 1.977======================= Grid point 223 (45/65) =======================q-point: (-0.50 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 1.784 1.030 1.746) 2.700 0.834 ( 1.429 0.825 -1.168) 2.021 1.020 ( -1.113 -0.643 2.409) 2.731 1.021 ( -3.738 -2.158 1.822) 4.684 1.069 ( -0.709 -0.409 3.694) 3.783 1.088 ( 3.657 2.111 0.684) 4.278 1.352 ( 2.171 1.253 -2.508) 3.546 1.370 ( -1.161 -0.670 2.298) 2.661 1.452 ( -0.864 -0.499 0.934) 1.367 1.583 ( -0.408 -0.236 1.173) 1.264 1.684 ( 4.680 2.702 -4.618) 7.109 1.790 ( -5.441 -3.141 -1.745) 6.520 1.837 ( -2.876 -1.661 -0.235) 3.330 2.070 ( 4.013 2.317 -7.963) 9.214 2.510 ( -0.312 -0.180 -3.076) 3.097 2.659 ( 1.768 1.021 9.513) 9.730 3.029 ( -2.841 -1.640 2.651) 4.218 3.080 ( -1.200 -0.693 -8.529) 8.640 3.145 ( 2.795 1.613 0.465) 3.260 3.402 ( 0.632 0.365 1.806) 1.948 3.534 ( -0.448 -0.259 1.065) 1.184 7.252 ( 0.196 0.113 2.376) 2.387 7.572 ( -0.291 -0.168 -3.089) 3.107 7.625 ( -6.692 -3.864 5.253) 9.344 7.793 ( 10.818 6.246 1.022) 12.533 8.248 ( -3.978 -2.297 -7.615) 8.893 8.884 ( -0.240 -0.139 -0.382) 0.472======================= Grid point 225 (46/65) =======================q-point: (-0.38 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( -0.198 -0.114 1.782) 1.796 0.847 ( -1.371 -0.792 1.692) 2.317 0.962 ( -0.163 -0.094 0.946) 0.964 0.989 ( -1.402 -0.809 3.229) 3.612 1.051 ( -0.796 -0.460 3.383) 3.506 1.178 ( 3.103 1.791 -1.035) 3.729 1.340 ( -0.936 -0.541 3.245) 3.421 1.386 ( 0.801 0.462 -2.632) 2.789 1.417 ( -2.406 -1.389 2.109) 3.488 1.530 ( -3.691 -2.131 1.326) 4.464 1.615 ( -7.459 -4.306 -5.741) 10.350 1.720 ( -6.828 -3.942 -0.536) 7.903 1.815 ( 4.421 2.553 -1.128) 5.228 2.130 ( 0.867 0.501 -8.606) 8.664 2.446 ( -5.073 -2.929 -2.936) 6.552 2.726 ( 3.956 2.284 8.791) 9.907 2.982 ( -1.026 -0.592 2.822) 3.060 3.084 ( 1.661 0.959 -8.071) 8.296 3.235 ( 4.528 2.614 0.255) 5.234 3.402 ( -0.786 -0.454 1.196) 1.501 3.511 ( -1.528 -0.882 1.243) 2.159 7.255 ( 0.066 0.038 2.215) 2.217 7.474 ( -6.382 -3.685 3.852) 8.315 7.567 ( -0.125 -0.072 -2.829) 2.832 8.055 ( 11.005 6.354 -3.323) 13.135 8.111 ( -7.006 -4.045 -2.237) 8.394 8.899 ( 1.462 0.844 -0.342) 1.722======================= Grid point 226 (47/65) =======================q-point: (-0.25 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( -3.503 -2.022 4.836) 6.304 0.776 ( -4.390 -2.535 6.564) 8.294 0.974 ( 0.197 0.114 1.771) 1.786 0.997 ( 2.209 1.276 -1.230) 2.832 1.037 ( -0.493 -0.285 3.382) 3.430 1.197 ( -0.761 -0.439 1.016) 1.343 1.312 ( -3.265 -1.885 3.590) 5.206 1.346 ( -3.656 -2.111 3.160) 5.273 1.371 ( -3.228 -1.864 0.654) 3.785 1.461 ( -5.007 -2.891 -5.941) 8.290 1.483 ( 0.283 0.163 -0.766) 0.832 1.565 ( -5.995 -3.461 -0.673) 6.955 1.904 ( 3.491 2.016 -4.173) 5.802 2.115 ( -1.774 -1.024 -8.951) 9.183 2.315 ( -6.138 -3.544 -3.145) 7.754 2.822 ( 4.603 2.658 6.958) 8.756 2.980 ( 0.656 0.379 2.372) 2.490 3.143 ( 3.130 1.807 -5.914) 6.931 3.326 ( 3.541 2.044 0.690) 4.147 3.364 ( -2.533 -1.462 0.039) 2.925 3.472 ( -1.959 -1.131 1.373) 2.646 7.255 ( -0.135 -0.078 1.935) 1.942 7.351 ( -4.666 -2.694 2.578) 5.973 7.568 ( 0.137 0.079 -2.447) 2.453 7.885 ( -10.615 -6.129 -5.292) 13.351 8.335 ( 11.703 6.757 0.411) 13.520 8.938 ( 1.795 1.036 -0.344) 2.101======================= Grid point 227 (48/65) =======================q-point: (-0.12 0.00 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( -5.035 -2.907 8.478) 10.280 0.674 ( -4.002 -2.311 7.564) 8.864 0.992 ( 1.192 0.688 2.158) 2.560 1.028 ( -0.338 -0.195 3.065) 3.090 1.033 ( 0.763 0.441 -1.973) 2.160 1.175 ( -0.907 -0.523 4.344) 4.468 1.219 ( -3.430 -1.980 4.748) 6.183 1.252 ( -5.451 -3.147 1.937) 6.585 1.295 ( -0.785 -0.453 3.726) 3.834 1.404 ( -1.711 -0.988 -4.963) 5.341 1.409 ( -4.521 -2.610 -2.885) 5.964 1.567 ( 2.729 1.576 -1.700) 3.580 1.971 ( 2.671 1.542 -6.445) 7.145 2.067 ( -2.316 -1.337 -8.865) 9.260 2.199 ( -3.920 -2.263 -3.539) 5.745 2.931 ( 5.305 3.063 4.398) 7.541 3.001 ( 1.029 0.594 1.882) 2.226 3.180 ( -1.203 -0.694 -0.640) 1.529 3.320 ( -0.082 -0.047 -3.074) 3.075 3.384 ( 1.591 0.918 1.255) 2.225 3.426 ( -2.154 -1.244 1.098) 2.719 7.250 ( -0.260 -0.150 1.726) 1.752 7.271 ( -2.502 -1.445 1.937) 3.478 7.573 ( 0.320 0.185 -2.193) 2.224 7.673 ( -7.685 -4.437 -3.268) 9.457 8.551 ( 7.193 4.153 -1.047) 8.372 8.971 ( 1.117 0.645 -0.266) 1.317======================= Grid point 229 (49/65) =======================q-point: ( 0.12 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.702 ( -0.349 6.563 6.270) 9.084 0.776 ( 3.481 3.176 8.510) 9.728 0.961 ( -1.450 -1.497 -1.402) 2.511 1.023 ( 1.005 -0.262 2.228) 2.458 1.045 ( 0.745 -0.668 0.820) 1.294 1.205 ( 2.079 1.391 3.124) 4.002 1.251 ( -1.745 3.856 1.464) 4.479 1.327 ( 1.279 4.699 3.324) 5.896 1.346 ( 4.069 4.210 2.453) 6.348 1.416 ( 0.628 3.202 -2.825) 4.316 1.511 ( 1.152 -0.586 -3.007) 3.273 1.550 ( 4.389 4.109 -1.561) 6.211 1.948 ( 0.822 -3.587 -5.373) 6.512 2.064 ( -2.804 2.497 -8.243) 9.058 2.291 ( 4.196 5.670 -3.744) 7.986 2.818 ( -5.348 -4.452 6.791) 9.723 3.011 ( 1.560 -1.210 1.205) 2.313 3.174 ( -0.135 -2.799 -4.258) 5.098 3.312 ( -2.646 -1.479 1.789) 3.520 3.356 ( -0.333 1.869 -1.072) 2.180 3.468 ( 1.972 1.211 1.308) 2.658 7.253 ( -0.183 0.904 1.951) 2.158 7.330 ( 3.399 3.088 2.002) 5.010 7.578 ( 0.735 -0.189 -2.361) 2.480 7.785 ( 1.488 9.937 -2.943) 10.470 8.425 ( -3.416 -10.104 -1.488) 10.769 8.951 ( -0.696 -1.685 -0.411) 1.869======================= Grid point 230 (50/65) =======================q-point: ( 0.25 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( -0.078 6.639 3.833) 7.667 0.816 ( -0.663 0.929 6.143) 6.248 0.960 ( 2.315 0.176 -0.909) 2.493 1.032 ( 0.455 -1.465 -0.517) 1.618 1.054 ( 1.485 -0.397 3.115) 3.474 1.212 ( -4.106 1.152 0.740) 4.328 1.278 ( 1.659 2.946 0.935) 3.508 1.375 ( 0.068 3.132 0.100) 3.134 1.437 ( 3.478 -1.497 1.266) 3.992 1.498 ( 4.592 3.452 2.406) 6.229 1.518 ( 1.578 3.546 -0.700) 3.944 1.723 ( 7.372 6.112 -3.679) 10.259 1.913 ( -0.759 -4.613 -4.767) 6.677 2.040 ( -2.417 2.100 -7.160) 7.844 2.417 ( 4.313 4.429 -3.481) 7.095 2.703 ( -4.003 -2.203 8.787) 9.904 3.028 ( 1.492 -0.218 0.471) 1.580 3.131 ( -1.273 -3.403 -6.232) 7.214 3.227 ( -4.335 -2.626 2.047) 5.466 3.382 ( 0.120 2.588 0.509) 2.640 3.505 ( 1.780 -0.131 1.260) 2.185 7.260 ( -0.446 1.518 2.238) 2.741 7.431 ( 6.009 0.263 1.736) 6.261 7.597 ( 1.101 1.808 -1.770) 2.760 7.860 ( -3.448 6.757 0.973) 7.648 8.293 ( -0.960 -7.546 -5.602) 9.448 8.918 ( -1.155 -1.764 -0.507) 2.169======================= Grid point 231 (51/65) =======================q-point: ( 0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( 0.626 -0.240 0.904) 1.125 0.821 ( -0.866 6.541 1.812) 6.843 1.005 ( 1.544 -0.783 0.967) 1.983 1.014 ( 0.044 -1.580 1.414) 2.121 1.089 ( 1.713 1.779 1.473) 2.875 1.132 ( -5.202 1.059 1.720) 5.580 1.317 ( 0.419 1.157 -0.228) 1.251 1.406 ( 0.511 1.679 -0.118) 1.759 1.450 ( 0.321 -0.408 1.183) 1.292 1.564 ( 1.367 0.562 1.486) 2.096 1.632 ( 5.607 3.589 -0.754) 6.700 1.810 ( -2.663 -4.850 -0.646) 5.570 1.878 ( 0.534 2.843 -5.669) 6.364 2.038 ( 1.094 1.465 -6.966) 7.202 2.494 ( 1.843 0.501 -2.707) 3.313 2.660 ( -0.526 0.930 9.046) 9.109 3.048 ( -0.670 -0.680 1.103) 1.459 3.088 ( 0.518 -0.823 -6.997) 7.064 3.139 ( -2.749 -1.558 0.866) 3.276 3.406 ( 0.088 1.820 1.483) 2.349 3.522 ( 0.925 -1.241 1.152) 1.929 7.267 ( -0.693 1.842 2.413) 3.114 7.494 ( 3.786 -4.965 0.157) 6.246 7.660 ( 2.215 1.601 3.160) 4.178 7.826 ( -4.832 7.875 0.104) 9.239 8.243 ( 0.440 -4.939 -7.925) 9.348 8.886 ( -0.692 -1.150 -0.317) 1.380======================= Grid point 232 (52/65) =======================q-point: (-0.50 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 1.572 -0.689 -0.353) 1.753 0.855 ( -2.134 4.960 1.454) 5.592 0.978 ( -1.283 -0.960 1.880) 2.470 1.003 ( -2.021 -1.484 1.791) 3.081 1.053 ( -1.138 -1.152 2.692) 3.142 1.184 ( 2.232 6.274 -0.198) 6.662 1.312 ( 0.049 -2.447 1.023) 2.652 1.413 ( -1.168 0.901 0.129) 1.481 1.451 ( -1.025 1.445 0.357) 1.807 1.542 ( -2.445 -3.203 1.454) 4.284 1.680 ( -4.838 -4.518 -3.426) 7.454 1.763 ( 4.997 2.529 0.195) 5.604 1.830 ( -7.325 0.584 -2.946) 7.917 2.095 ( 2.965 -0.226 -8.058) 8.590 2.491 ( -1.883 -1.261 -2.828) 3.624 2.683 ( 2.009 0.807 9.203) 9.455 3.007 ( -2.024 -0.027 1.759) 2.681 3.080 ( -0.388 0.278 -7.475) 7.490 3.170 ( 4.758 0.729 0.514) 4.841 3.417 ( -0.589 1.120 1.262) 1.787 3.513 ( -0.155 -1.686 1.274) 2.119 7.271 ( -0.898 1.698 2.347) 3.032 7.473 ( 0.054 -5.709 1.587) 5.926 7.626 ( -4.385 0.862 1.516) 4.719 7.957 ( 7.887 9.125 -0.676) 12.080 8.164 ( -4.262 -6.062 -6.891) 10.120 8.883 ( 1.001 0.024 -0.224) 1.026======================= Grid point 233 (53/65) =======================q-point: (-0.38 0.12 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( -2.814 -1.994 3.657) 5.027 0.833 ( -4.262 1.227 4.590) 6.383 0.943 ( 0.388 -1.383 0.513) 1.526 0.998 ( 0.913 1.829 -0.009) 2.044 1.041 ( -0.170 -0.204 2.719) 2.732 1.234 ( -2.598 2.785 0.707) 3.874 1.305 ( 1.661 -2.804 -0.594) 3.313 1.385 ( -2.622 0.628 2.898) 3.958 1.441 ( -0.441 -2.434 -0.926) 2.641 1.445 ( -5.211 0.080 2.181) 5.650 1.554 ( -5.388 -2.566 -1.636) 6.188 1.686 ( -9.660 0.299 -2.891) 10.088 1.867 ( 4.018 2.787 -3.014) 5.745 2.104 ( 0.268 -2.946 -8.401) 8.907 2.408 ( -6.410 -0.732 -3.206) 7.204 2.740 ( 4.791 -1.007 8.513) 9.821 2.994 ( -0.606 1.721 1.763) 2.537 3.109 ( 2.708 1.440 -6.848) 7.503 3.256 ( 4.906 -0.452 1.058) 5.039 3.401 ( -2.093 -0.097 0.179) 2.103 3.490 ( -1.057 -0.583 1.588) 1.995 7.267 ( -0.958 0.716 2.097) 2.414 7.401 ( -3.487 -2.200 2.738) 4.949 7.585 ( -1.783 1.045 -1.829) 2.760 7.990 ( -8.328 -6.797 -3.961) 11.456 8.198 ( 11.028 6.577 -1.533) 12.931 8.913 ( 2.033 0.554 -0.359) 2.137======================= Grid point 238 (54/65) =======================q-point: ( 0.25 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -1.028 -0.307 1.598) 1.925 0.905 ( 0.026 5.344 1.787) 5.635 0.975 ( 2.161 1.631 1.657) 3.174 0.998 ( 1.207 -0.806 -0.424) 1.513 1.047 ( 1.733 -0.366 1.949) 2.634 1.224 ( -5.180 -1.472 0.111) 5.386 1.326 ( 5.080 1.206 0.212) 5.226 1.396 ( -2.100 1.559 -0.317) 2.634 1.444 ( 0.431 1.165 1.760) 2.154 1.555 ( 5.530 2.485 2.263) 6.471 1.598 ( -1.026 4.590 -0.515) 4.732 1.800 ( -1.555 -4.626 0.310) 4.891 1.860 ( 5.467 5.199 -6.874) 10.207 2.065 ( -2.615 0.083 -7.471) 7.916 2.478 ( 1.025 1.604 -2.738) 3.335 2.680 ( -1.192 -0.269 9.021) 9.104 3.029 ( 2.351 0.454 1.132) 2.648 3.081 ( -0.830 -1.168 -6.464) 6.621 3.168 ( -3.140 -3.531 0.511) 4.753 3.427 ( 0.213 1.849 0.773) 2.015 3.494 ( 0.253 -0.784 1.544) 1.750 7.295 ( 0.677 1.903 2.309) 3.068 7.414 ( 0.333 -1.325 1.915) 2.353 7.641 ( 2.286 2.336 1.870) 3.766 7.991 ( -5.888 5.522 -0.527) 8.089 8.147 ( 3.720 -6.421 -7.724) 10.711 8.885 ( -0.700 -1.489 -0.160) 1.653======================= Grid point 239 (55/65) =======================q-point: ( 0.38 0.25 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.802 ( 0.593 -0.566 0.526) 0.974 0.940 ( -1.298 3.968 -0.032) 4.175 0.975 ( -0.057 -1.036 0.481) 1.143 1.027 ( -0.791 2.958 1.766) 3.535 1.080 ( -2.324 -2.286 1.627) 3.643 1.155 ( 3.202 -0.378 0.339) 3.242 1.356 ( -3.772 3.056 0.581) 4.889 1.413 ( 1.950 0.481 0.570) 2.088 1.447 ( 0.819 -2.103 -0.654) 2.350 1.593 ( -3.330 3.509 1.919) 5.204 1.681 ( 5.488 1.192 -1.261) 5.756 1.700 ( -2.256 -5.549 1.828) 6.263 1.948 ( -3.516 3.803 -6.286) 8.145 2.040 ( 2.355 -1.504 -7.194) 7.718 2.488 ( 0.308 -0.498 -1.804) 1.897 2.678 ( -0.021 0.479 8.222) 8.236 3.046 ( -1.981 1.288 0.385) 2.394 3.091 ( 0.346 -0.237 -7.449) 7.461 3.102 ( 1.763 -1.699 2.036) 3.185 3.443 ( -0.761 1.928 1.235) 2.413 3.488 ( 0.830 -1.968 1.325) 2.513 7.316 ( -1.574 3.074 2.378) 4.193 7.402 ( 2.062 -4.242 1.781) 5.042 7.672 ( -0.564 0.265 4.979) 5.018 7.991 ( -1.286 7.843 -4.261) 9.018 8.129 ( 1.047 -6.377 -6.944) 9.486 8.870 ( 0.221 -0.462 0.049) 0.515======================= Grid point 292 (56/65) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.717 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 -0.000 0.000) 0.000 0.995 ( 0.000 -0.000 0.000) 0.000 0.995 ( -0.000 0.000 0.000) 0.000 1.107 ( -0.000 -0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 -0.000 0.000) 0.000 1.243 ( -0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.286 ( -0.000 0.000 0.000) 0.000 1.394 ( -0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 -0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 -0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 -0.000 0.000) 0.000 3.209 ( 0.000 0.000 -0.000) 0.000 3.235 ( 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 7.265 ( 0.000 0.000 0.000) 0.000 7.265 ( -0.000 -0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.554 ( -0.000 -0.000 0.000) 0.000 8.615 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000======================= Grid point 294 (57/65) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.739 ( 1.709 0.987 2.143) 2.914 0.792 ( 5.406 3.121 -2.283) 6.647 0.981 ( -1.339 -0.773 2.149) 2.648 1.000 ( 0.518 0.299 -1.734) 1.834 1.106 ( 0.142 0.082 -0.466) 0.494 1.232 ( -0.758 -0.438 -0.574) 1.047 1.277 ( 2.878 1.661 1.013) 3.474 1.281 ( 0.334 0.193 5.538) 5.552 1.296 ( 3.751 2.166 -2.170) 4.845 1.334 ( 3.970 2.292 -3.573) 5.812 1.425 ( 2.913 1.682 0.141) 3.366 1.524 ( -1.611 -0.930 -0.118) 1.864 1.920 ( -0.778 -0.449 -1.783) 1.996 1.942 ( 1.252 0.723 2.134) 2.578 2.159 ( 4.197 2.423 -0.200) 4.850 2.976 ( -3.903 -2.253 1.055) 4.628 3.029 ( -0.446 -0.257 -0.708) 0.875 3.180 ( -4.179 -2.413 -0.855) 4.900 3.270 ( 4.023 2.322 0.476) 4.669 3.390 ( -2.196 -1.268 0.690) 2.628 3.448 ( 2.326 1.343 -0.527) 2.737 7.268 ( 0.218 0.126 0.262) 0.364 7.298 ( 2.935 1.695 -0.370) 3.410 7.551 ( -0.242 -0.140 -0.361) 0.457 7.629 ( 6.274 3.622 0.651) 7.274 8.541 ( -6.377 -3.682 -0.176) 7.365 8.969 ( -1.101 -0.636 -0.038) 1.272======================= Grid point 296 (58/65) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( 1.402 0.809 3.101) 3.498 0.889 ( 1.708 0.986 -4.213) 4.652 0.943 ( -0.763 -0.440 4.438) 4.524 1.018 ( 1.077 0.622 -2.236) 2.558 1.118 ( 0.947 0.547 -1.759) 2.072 1.214 ( -1.242 -0.717 -0.255) 1.457 1.279 ( -0.083 -0.048 5.834) 5.835 1.339 ( 2.043 1.179 1.061) 2.587 1.412 ( 5.948 3.434 -0.400) 6.880 1.423 ( 3.059 1.766 -4.212) 5.497 1.510 ( 1.327 0.766 0.093) 1.535 1.540 ( 7.500 4.330 -1.324) 8.761 1.890 ( -1.952 -1.127 -2.228) 3.170 1.976 ( 1.541 0.890 3.565) 3.985 2.283 ( 6.419 3.706 -0.528) 7.431 2.893 ( -3.337 -1.927 3.057) 4.918 3.020 ( -0.179 -0.103 -1.304) 1.320 3.075 ( -4.962 -2.865 -2.526) 6.261 3.320 ( -4.037 -2.331 1.280) 4.834 3.352 ( 3.164 1.827 0.817) 3.744 3.498 ( 2.000 1.154 -0.734) 2.423 7.274 ( 0.296 0.171 0.383) 0.513 7.393 ( 5.631 3.251 -1.146) 6.602 7.545 ( -0.338 -0.195 -0.524) 0.653 7.795 ( 7.637 4.409 2.836) 9.264 8.357 ( -9.503 -5.487 -1.515) 11.077 8.936 ( -1.730 -0.999 -0.190) 2.006======================= Grid point 298 (59/65) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.797 ( 0.486 0.280 2.067) 2.141 0.850 ( -2.601 -1.501 0.859) 3.123 0.988 ( 2.977 1.719 -0.856) 3.542 1.040 ( 0.770 0.445 -1.158) 1.460 1.143 ( 1.123 0.649 -2.084) 2.455 1.161 ( -3.397 -1.961 0.950) 4.036 1.278 ( -0.033 -0.019 4.187) 4.187 1.375 ( 1.543 0.891 -0.328) 1.812 1.458 ( 0.636 0.367 -1.545) 1.710 1.540 ( 5.160 2.979 0.452) 5.975 1.570 ( 2.745 1.585 -0.867) 3.286 1.722 ( 7.951 4.590 -2.062) 9.409 1.837 ( -2.602 -1.502 -1.854) 3.530 1.994 ( -0.237 -0.137 3.713) 3.723 2.415 ( 4.929 2.846 -0.387) 5.705 2.837 ( -1.593 -0.920 4.219) 4.603 2.974 ( -3.823 -2.207 -3.678) 5.746 3.030 ( 1.241 0.717 -1.644) 2.181 3.220 ( -4.712 -2.720 1.613) 5.675 3.405 ( 1.555 0.898 0.743) 1.944 3.533 ( 1.114 0.643 -0.584) 1.413 7.279 ( 0.199 0.115 0.280) 0.362 7.538 ( -0.235 -0.136 -0.381) 0.468 7.543 ( 7.872 4.545 -2.462) 9.417 7.891 ( -1.272 -0.734 7.131) 7.280 8.185 ( -3.900 -2.252 -4.523) 6.383 8.898 ( -1.497 -0.864 -0.236) 1.744======================= Grid point 300 (60/65) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 -0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.463 ( -0.000 -0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 -0.000) 0.000 1.833 ( -0.000 -0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.703 ( -0.000 -0.000 0.000) 0.000 7.780 ( 0.000 0.000 -0.000) 0.000 8.169 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000======================= Grid point 312 (61/65) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 1.758 3.044 0.000) 3.515 0.865 ( 2.255 3.905 0.000) 4.510 0.952 ( -1.281 -2.219 0.000) 2.562 1.007 ( 0.200 0.347 -0.000) 0.400 1.104 ( -0.122 -0.211 0.000) 0.244 1.236 ( 0.453 0.785 0.000) 0.906 1.278 ( -0.103 -0.178 0.000) 0.205 1.329 ( 1.864 3.228 0.000) 3.727 1.374 ( 2.933 5.079 0.000) 5.865 1.401 ( 2.167 3.753 0.000) 4.333 1.497 ( 3.612 6.256 -0.000) 7.224 1.504 ( -0.203 -0.352 0.000) 0.407 1.907 ( -0.714 -1.237 -0.000) 1.429 1.958 ( 0.615 1.066 0.000) 1.231 2.246 ( 3.601 6.237 0.000) 7.201 2.916 ( -1.967 -3.407 0.000) 3.934 3.016 ( -0.679 -1.176 0.000) 1.358 3.109 ( -2.474 -4.284 0.000) 4.947 3.326 ( 0.704 1.220 0.000) 1.408 3.352 ( -0.607 -1.051 0.000) 1.214 3.482 ( 1.095 1.897 0.000) 2.191 7.277 ( 0.412 0.713 0.000) 0.824 7.353 ( 2.318 4.014 0.000) 4.635 7.550 ( 0.055 0.095 0.000) 0.110 7.749 ( 4.740 8.211 0.000) 9.481 8.412 ( -5.387 -9.331 0.000) 10.774 8.946 ( -0.940 -1.628 0.000) 1.879======================= Grid point 314 (62/65) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( -0.530 2.873 1.738) 3.399 0.887 ( -3.232 0.081 0.126) 3.235 0.952 ( 3.511 1.239 0.169) 3.727 1.014 ( 1.210 -1.106 -1.419) 2.168 1.103 ( 1.045 -1.422 -0.906) 1.984 1.240 ( -3.339 2.236 1.041) 4.151 1.279 ( 0.568 0.542 1.114) 1.363 1.368 ( 1.113 1.251 1.214) 2.068 1.446 ( 1.244 0.909 -0.830) 1.750 1.490 ( 4.515 4.270 -1.659) 6.432 1.541 ( 2.727 2.497 0.312) 3.710 1.652 ( 6.432 6.961 -0.973) 9.527 1.866 ( -2.449 -1.815 -1.377) 3.345 1.981 ( 1.201 -0.006 2.337) 2.628 2.372 ( 4.269 4.914 -0.255) 6.514 2.860 ( -1.846 -1.183 2.614) 3.412 2.977 ( -1.280 -3.890 -2.187) 4.643 3.048 ( -1.555 -0.034 -0.934) 1.815 3.260 ( -3.473 -3.723 0.793) 5.153 3.395 ( 1.409 2.317 0.553) 2.767 3.513 ( 1.275 0.354 -0.443) 1.396 7.290 ( -0.165 1.458 0.261) 1.490 7.441 ( 4.509 0.990 -0.853) 4.695 7.566 ( 0.930 3.078 -0.492) 3.253 7.900 ( 3.296 6.054 3.327) 7.654 8.217 ( -6.099 -8.630 -2.217) 10.797 8.911 ( -1.307 -1.533 -0.137) 2.019======================= Grid point 316 (63/65) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -0.801 -0.834 0.346) 1.207 0.854 ( -2.902 4.350 1.087) 5.340 1.013 ( 2.028 -0.026 -0.754) 2.164 1.027 ( 1.612 -0.678 -0.364) 1.786 1.111 ( 0.934 -0.728 -0.864) 1.466 1.185 ( -3.315 0.327 1.240) 3.554 1.292 ( -0.926 2.293 0.434) 2.510 1.407 ( 1.111 1.896 0.296) 2.218 1.454 ( -0.022 -0.811 -0.283) 0.859 1.589 ( 2.189 1.311 -2.207) 3.373 1.604 ( 2.176 2.624 1.933) 3.918 1.792 ( 0.670 -0.483 -1.761) 1.945 1.816 ( 1.732 1.955 -0.463) 2.653 1.982 ( -0.641 -0.816 1.941) 2.201 2.457 ( 2.082 0.985 -0.120) 2.306 2.839 ( -0.886 1.278 2.806) 3.208 2.921 ( -0.819 -2.680 -2.727) 3.911 3.055 ( 1.010 1.404 -0.829) 1.918 3.168 ( -3.140 -2.594 0.923) 4.176 3.426 ( 0.169 1.305 0.355) 1.363 3.530 ( 1.047 -0.912 -0.278) 1.416 7.298 ( -0.784 1.792 0.148) 1.961 7.488 ( 2.752 -3.212 -0.401) 4.249 7.664 ( 4.717 5.462 -1.823) 7.443 7.885 ( -8.081 0.752 4.823) 9.441 8.132 ( 2.375 -3.359 -2.728) 4.936 8.882 ( -0.614 -0.815 -0.099) 1.025======================= Grid point 330 (64/65) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 134Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.823 ( -0.886 -1.534 0.000) 1.771 0.929 ( 0.964 1.670 0.000) 1.928 0.989 ( -0.355 -0.615 0.000) 0.710 0.999 ( 2.186 3.786 0.000) 4.372 1.085 ( -0.130 -0.225 0.000) 0.260 1.223 ( -1.910 -3.307 -0.000) 3.819 1.335 ( 2.012 3.485 0.000) 4.024 1.383 ( 0.640 1.108 0.000) 1.280 1.457 ( -0.140 -0.243 0.000) 0.280 1.572 ( 2.450 4.244 0.000) 4.900 1.593 ( 1.439 2.492 0.000) 2.878 1.783 ( 2.386 4.132 0.000) 4.771 1.815 ( -0.672 -1.164 0.000) 1.344 1.979 ( -0.315 -0.545 0.000) 0.629 2.442 ( 1.157 2.003 0.000) 2.313 2.858 ( 0.490 0.849 -0.000) 0.980 2.910 ( -1.515 -2.624 0.000) 3.029 3.056 ( 0.544 0.942 0.000) 1.087 3.182 ( -2.412 -4.178 0.000) 4.825 3.435 ( 1.030 1.784 0.000) 2.060 3.511 ( -0.317 -0.550 0.000) 0.635 7.323 ( 1.026 1.777 0.000) 2.052 7.435 ( -0.569 -0.986 0.000) 1.139 7.653 ( 3.064 5.308 0.000) 6.129 8.001 ( 1.767 3.060 0.000) 3.533 8.052 ( -4.072 -7.053 -0.000) 8.144 8.883 ( -0.707 -1.224 0.000) 1.414======================= Grid point 332 (65/65) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.805 ( 0.234 -0.405 0.000) 0.467 0.938 ( -1.799 3.117 0.000) 3.599 0.982 ( 0.962 -1.666 0.000) 1.924 1.054 ( -1.665 2.883 0.000) 3.329 1.104 ( 0.522 -0.904 0.000) 1.044 1.159 ( 1.209 -2.095 0.000) 2.419 1.363 ( -2.457 4.255 0.000) 4.913 1.427 ( 0.662 -1.147 -0.000) 1.325 1.431 ( 0.331 -0.574 0.000) 0.662 1.613 ( -0.928 1.607 0.000) 1.855 1.637 ( -0.054 0.093 -0.000) 0.108 1.746 ( 1.171 -2.028 0.000) 2.342 1.882 ( -1.940 3.360 0.000) 3.879 1.960 ( 0.999 -1.731 0.000) 1.999 2.457 ( 0.225 -0.390 0.000) 0.450 2.872 ( -0.826 1.431 -0.000) 1.652 2.884 ( 0.585 -1.014 0.000) 1.171 3.079 ( -0.607 1.052 0.000) 1.215 3.124 ( 1.020 -1.767 0.000) 2.040 3.456 ( -1.008 1.746 0.000) 2.016 3.502 ( 1.046 -1.811 0.000) 2.092 7.344 ( -1.640 2.841 0.000) 3.280 7.421 ( 1.979 -3.428 0.000) 3.959 7.725 ( -0.608 1.053 0.000) 1.216 7.944 ( -2.900 5.022 0.000) 5.799 8.052 ( 2.847 -4.930 0.000) 5.693 8.870 ( 0.181 -0.314 0.000) 0.363=================== 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 3/13824 10.0 5.063 5.063 3.786 -0.000 0.000 0.000 3/13824 20.0 1.643 1.643 1.306 -0.000 0.000 0.000 3/13824 30.0 1.008 1.008 0.825 -0.000 0.000 0.000 3/13824 40.0 0.740 0.740 0.625 -0.000 0.000 0.000 3/13824 50.0 0.593 0.593 0.512 -0.000 0.000 0.000 3/13824 60.0 0.502 0.502 0.439 -0.000 0.000 0.000 3/13824 70.0 0.440 0.440 0.388 -0.000 0.000 0.000 3/13824 80.0 0.396 0.396 0.351 -0.000 0.000 0.000 3/13824 90.0 0.363 0.363 0.322 -0.000 0.000 0.000 3/13824 100.0 0.336 0.336 0.298 -0.000 0.000 0.000 3/13824 110.0 0.314 0.314 0.278 -0.000 0.000 0.000 3/13824 120.0 0.295 0.295 0.262 -0.000 0.000 0.000 3/13824 130.0 0.279 0.279 0.247 -0.000 0.000 0.000 3/13824 140.0 0.264 0.264 0.234 -0.000 0.000 0.000 3/13824 150.0 0.251 0.251 0.222 -0.000 0.000 0.000 3/13824 160.0 0.240 0.240 0.212 -0.000 0.000 0.000 3/13824 170.0 0.229 0.229 0.202 -0.000 0.000 0.000 3/13824 180.0 0.219 0.219 0.193 -0.000 0.000 0.000 3/13824 190.0 0.210 0.210 0.185 -0.000 0.000 0.000 3/13824 200.0 0.202 0.202 0.178 -0.000 0.000 0.000 3/13824 210.0 0.194 0.194 0.171 -0.000 0.000 0.000 3/13824 220.0 0.187 0.187 0.165 -0.000 0.000 0.000 3/13824 230.0 0.180 0.180 0.159 -0.000 0.000 0.000 3/13824 240.0 0.174 0.174 0.153 -0.000 0.000 0.000 3/13824 250.0 0.168 0.168 0.148 -0.000 0.000 0.000 3/13824 260.0 0.163 0.163 0.143 -0.000 0.000 0.000 3/13824 270.0 0.158 0.158 0.138 -0.000 0.000 0.000 3/13824 280.0 0.153 0.153 0.134 -0.000 0.000 0.000 3/13824 290.0 0.148 0.148 0.130 -0.000 0.000 0.000 3/13824 300.0 0.144 0.144 0.126 -0.000 0.000 0.000 3/13824 310.0 0.140 0.140 0.123 -0.000 0.000 0.000 3/13824 320.0 0.136 0.136 0.119 -0.000 0.000 0.000 3/13824 330.0 0.132 0.132 0.116 -0.000 0.000 0.000 3/13824 340.0 0.129 0.129 0.113 -0.000 0.000 0.000 3/13824 350.0 0.126 0.126 0.110 -0.000 0.000 0.000 3/13824 360.0 0.123 0.123 0.107 -0.000 0.000 0.000 3/13824 370.0 0.120 0.120 0.105 -0.000 0.000 0.000 3/13824 380.0 0.117 0.117 0.102 -0.000 0.000 0.000 3/13824 390.0 0.114 0.114 0.100 -0.000 0.000 0.000 3/13824 400.0 0.112 0.112 0.098 -0.000 0.000 0.000 3/13824 410.0 0.109 0.109 0.096 -0.000 0.000 0.000 3/13824 420.0 0.107 0.107 0.093 -0.000 0.000 0.000 3/13824 430.0 0.104 0.104 0.091 -0.000 0.000 0.000 3/13824 440.0 0.102 0.102 0.090 -0.000 0.000 0.000 3/13824 450.0 0.100 0.100 0.088 -0.000 0.000 0.000 3/13824 460.0 0.098 0.098 0.086 -0.000 0.000 0.000 3/13824 470.0 0.096 0.096 0.084 -0.000 0.000 0.000 3/13824 480.0 0.094 0.094 0.083 -0.000 0.000 0.000 3/13824 490.0 0.093 0.093 0.081 -0.000 0.000 0.000 3/13824 500.0 0.091 0.091 0.080 -0.000 0.000 0.000 3/13824 510.0 0.089 0.089 0.078 -0.000 0.000 0.000 3/13824 520.0 0.088 0.088 0.077 -0.000 0.000 0.000 3/13824 530.0 0.086 0.086 0.075 -0.000 0.000 0.000 3/13824 540.0 0.085 0.085 0.074 -0.000 0.000 0.000 3/13824 550.0 0.083 0.083 0.073 -0.000 0.000 0.000 3/13824 560.0 0.082 0.082 0.071 -0.000 0.000 0.000 3/13824 570.0 0.080 0.080 0.070 -0.000 0.000 0.000 3/13824 580.0 0.079 0.079 0.069 -0.000 0.000 0.000 3/13824 590.0 0.078 0.078 0.068 -0.000 0.000 0.000 3/13824 600.0 0.077 0.077 0.067 -0.000 0.000 0.000 3/13824 610.0 0.075 0.075 0.066 -0.000 0.000 0.000 3/13824 620.0 0.074 0.074 0.065 -0.000 0.000 0.000 3/13824 630.0 0.073 0.073 0.064 -0.000 0.000 0.000 3/13824 640.0 0.072 0.072 0.063 -0.000 0.000 0.000 3/13824 650.0 0.071 0.071 0.062 -0.000 0.000 0.000 3/13824 660.0 0.070 0.070 0.061 -0.000 0.000 0.000 3/13824 670.0 0.069 0.069 0.060 -0.000 0.000 0.000 3/13824 680.0 0.068 0.068 0.059 -0.000 0.000 0.000 3/13824 690.0 0.067 0.067 0.059 -0.000 0.000 0.000 3/13824 700.0 0.066 0.066 0.058 -0.000 0.000 0.000 3/13824 710.0 0.065 0.065 0.057 -0.000 0.000 0.000 3/13824 720.0 0.064 0.064 0.056 -0.000 0.000 0.000 3/13824 730.0 0.064 0.064 0.056 -0.000 0.000 0.000 3/13824 740.0 0.063 0.063 0.055 -0.000 0.000 0.000 3/13824 750.0 0.062 0.062 0.054 -0.000 0.000 0.000 3/13824 760.0 0.061 0.061 0.053 -0.000 0.000 0.000 3/13824 770.0 0.060 0.060 0.053 -0.000 0.000 0.000 3/13824 780.0 0.060 0.060 0.052 -0.000 0.000 0.000 3/13824 790.0 0.059 0.059 0.052 -0.000 0.000 0.000 3/13824 800.0 0.058 0.058 0.051 -0.000 0.000 0.000 3/13824 810.0 0.058 0.058 0.050 -0.000 0.000 0.000 3/13824 820.0 0.057 0.057 0.050 -0.000 0.000 0.000 3/13824 830.0 0.056 0.056 0.049 -0.000 0.000 0.000 3/13824 840.0 0.056 0.056 0.049 -0.000 0.000 0.000 3/13824 850.0 0.055 0.055 0.048 -0.000 0.000 0.000 3/13824 860.0 0.054 0.054 0.047 -0.000 0.000 0.000 3/13824 870.0 0.054 0.054 0.047 -0.000 0.000 0.000 3/13824 880.0 0.053 0.053 0.046 -0.000 0.000 0.000 3/13824 890.0 0.053 0.053 0.046 -0.000 0.000 0.000 3/13824 900.0 0.052 0.052 0.045 -0.000 0.000 0.000 3/13824 910.0 0.052 0.052 0.045 -0.000 0.000 0.000 3/13824 920.0 0.051 0.051 0.045 -0.000 0.000 0.000 3/13824 930.0 0.050 0.050 0.044 -0.000 0.000 0.000 3/13824 940.0 0.050 0.050 0.044 -0.000 0.000 0.000 3/13824 950.0 0.049 0.049 0.043 -0.000 0.000 0.000 3/13824 960.0 0.049 0.049 0.043 -0.000 0.000 0.000 3/13824 970.0 0.048 0.048 0.042 -0.000 0.000 0.000 3/13824 980.0 0.048 0.048 0.042 -0.000 0.000 0.000 3/13824 990.0 0.047 0.047 0.041 -0.000 0.000 0.000 3/13824 1000.0 0.047 0.047 0.041 -0.000 0.000 0.000 3/13824Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 06:24:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|