# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/39f6ab38-8595-425f-83fb-f0b54f764e26/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 SrAlSiH / P3m1 (156) / materials id 570485](https://mdr.nims.go.jp/datasets/5cb3b956-7689-4b9d-9e40-fca546431d94) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 18:56:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 3] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)Number of symmetry operations in supercell: 162------------------------------ primitive cell ------------------------------Lattice vectors: a 4.211805512350166 0.000000000000000 0.000000000000000 b -2.105902756175083 3.647530569494577 0.000000000000000 c 0.000000000000000 0.000000000000000 4.757157800000000Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00663330192570 87.620 *2 Al 0.66666666666667 0.33333333333333 0.46740327226994 26.982 *3 Si 0.33333333333333 0.66666666666667 0.55289501884033 28.085 *4 H 0.66666666666667 0.33333333333333 0.09606840696403 1.008-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.211805512350166 0.000000000000000 0.000000000000000 b -2.105902756175083 3.647530569494577 0.000000000000000 c 0.000000000000000 0.000000000000000 4.757157800000000Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00663330192570 87.620 > 1 *2 Al 0.66666666666667 0.33333333333333 0.46740327226994 26.982 > 2 *3 Si 0.33333333333333 0.66666666666667 0.55289501884033 28.085 > 3 *4 H 0.66666666666667 0.33333333333333 0.09606840696403 1.008 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 12.635416537050498 0.000000000000000 0.000000000000000 b -6.317708268525249 10.942591708483731 0.000000000000000 c 0.000000000000000 0.000000000000000 14.271473400000000Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00221110064190 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00221110064190 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00221110064190 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00221110064190 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00221110064190 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00221110064190 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00221110064190 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00221110064190 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00221110064190 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33554443397523 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33554443397523 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33554443397523 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33554443397523 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33554443397523 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33554443397523 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33554443397523 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33554443397523 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33554443397523 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66887776730857 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66887776730857 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66887776730857 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66887776730857 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66887776730857 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66887776730857 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66887776730857 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66887776730857 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66887776730857 87.620 > 1 *28 Al 0.22222222222222 0.11111111111111 0.15580109075665 26.982 > 2 29 Al 0.55555555555556 0.11111111111111 0.15580109075665 26.982 > 2 30 Al 0.88888888888889 0.11111111111111 0.15580109075665 26.982 > 2 31 Al 0.22222222222222 0.44444444444444 0.15580109075665 26.982 > 2 32 Al 0.55555555555556 0.44444444444444 0.15580109075665 26.982 > 2 33 Al 0.88888888888889 0.44444444444444 0.15580109075665 26.982 > 2 34 Al 0.22222222222222 0.77777777777778 0.15580109075665 26.982 > 2 35 Al 0.55555555555556 0.77777777777778 0.15580109075665 26.982 > 2 36 Al 0.88888888888889 0.77777777777778 0.15580109075665 26.982 > 2 37 Al 0.22222222222222 0.11111111111111 0.48913442408998 26.982 > 2 38 Al 0.55555555555556 0.11111111111111 0.48913442408998 26.982 > 2 39 Al 0.88888888888889 0.11111111111111 0.48913442408998 26.982 > 2 40 Al 0.22222222222222 0.44444444444444 0.48913442408998 26.982 > 2 41 Al 0.55555555555556 0.44444444444444 0.48913442408998 26.982 > 2 42 Al 0.88888888888889 0.44444444444444 0.48913442408998 26.982 > 2 43 Al 0.22222222222222 0.77777777777778 0.48913442408998 26.982 > 2 44 Al 0.55555555555556 0.77777777777778 0.48913442408998 26.982 > 2 45 Al 0.88888888888889 0.77777777777778 0.48913442408998 26.982 > 2 46 Al 0.22222222222222 0.11111111111111 0.82246775742331 26.982 > 2 47 Al 0.55555555555556 0.11111111111111 0.82246775742331 26.982 > 2 48 Al 0.88888888888889 0.11111111111111 0.82246775742331 26.982 > 2 49 Al 0.22222222222222 0.44444444444444 0.82246775742331 26.982 > 2 50 Al 0.55555555555556 0.44444444444444 0.82246775742331 26.982 > 2 51 Al 0.88888888888889 0.44444444444444 0.82246775742331 26.982 > 2 52 Al 0.22222222222222 0.77777777777778 0.82246775742331 26.982 > 2 53 Al 0.55555555555556 0.77777777777778 0.82246775742331 26.982 > 2 54 Al 0.88888888888889 0.77777777777778 0.82246775742331 26.982 > 2 *55 Si 0.11111111111111 0.22222222222222 0.18429833961344 28.085 > 3 56 Si 0.44444444444444 0.22222222222222 0.18429833961344 28.085 > 3 57 Si 0.77777777777778 0.22222222222222 0.18429833961344 28.085 > 3 58 Si 0.11111111111111 0.55555555555556 0.18429833961344 28.085 > 3 59 Si 0.44444444444444 0.55555555555556 0.18429833961344 28.085 > 3 60 Si 0.77777777777778 0.55555555555556 0.18429833961344 28.085 > 3 61 Si 0.11111111111111 0.88888888888889 0.18429833961344 28.085 > 3 62 Si 0.44444444444444 0.88888888888889 0.18429833961344 28.085 > 3 63 Si 0.77777777777778 0.88888888888889 0.18429833961344 28.085 > 3 64 Si 0.11111111111111 0.22222222222222 0.51763167294678 28.085 > 3 65 Si 0.44444444444444 0.22222222222222 0.51763167294678 28.085 > 3 66 Si 0.77777777777778 0.22222222222222 0.51763167294678 28.085 > 3 67 Si 0.11111111111111 0.55555555555556 0.51763167294678 28.085 > 3 68 Si 0.44444444444444 0.55555555555556 0.51763167294678 28.085 > 3 69 Si 0.77777777777778 0.55555555555556 0.51763167294678 28.085 > 3 70 Si 0.11111111111111 0.88888888888889 0.51763167294678 28.085 > 3 71 Si 0.44444444444444 0.88888888888889 0.51763167294678 28.085 > 3 72 Si 0.77777777777778 0.88888888888889 0.51763167294678 28.085 > 3 73 Si 0.11111111111111 0.22222222222222 0.85096500628011 28.085 > 3 74 Si 0.44444444444444 0.22222222222222 0.85096500628011 28.085 > 3 75 Si 0.77777777777778 0.22222222222222 0.85096500628011 28.085 > 3 76 Si 0.11111111111111 0.55555555555556 0.85096500628011 28.085 > 3 77 Si 0.44444444444444 0.55555555555556 0.85096500628011 28.085 > 3 78 Si 0.77777777777778 0.55555555555556 0.85096500628011 28.085 > 3 79 Si 0.11111111111111 0.88888888888889 0.85096500628011 28.085 > 3 80 Si 0.44444444444444 0.88888888888889 0.85096500628011 28.085 > 3 81 Si 0.77777777777778 0.88888888888889 0.85096500628011 28.085 > 3 *82 H 0.22222222222222 0.11111111111111 0.03202280232134 1.008 > 4 83 H 0.55555555555556 0.11111111111111 0.03202280232134 1.008 > 4 84 H 0.88888888888889 0.11111111111111 0.03202280232134 1.008 > 4 85 H 0.22222222222222 0.44444444444444 0.03202280232134 1.008 > 4 86 H 0.55555555555556 0.44444444444444 0.03202280232134 1.008 > 4 87 H 0.88888888888889 0.44444444444444 0.03202280232134 1.008 > 4 88 H 0.22222222222222 0.77777777777778 0.03202280232134 1.008 > 4 89 H 0.55555555555556 0.77777777777778 0.03202280232134 1.008 > 4 90 H 0.88888888888889 0.77777777777778 0.03202280232134 1.008 > 4 91 H 0.22222222222222 0.11111111111111 0.36535613565468 1.008 > 4 92 H 0.55555555555556 0.11111111111111 0.36535613565468 1.008 > 4 93 H 0.88888888888889 0.11111111111111 0.36535613565468 1.008 > 4 94 H 0.22222222222222 0.44444444444444 0.36535613565468 1.008 > 4 95 H 0.55555555555556 0.44444444444444 0.36535613565468 1.008 > 4 96 H 0.88888888888889 0.44444444444444 0.36535613565468 1.008 > 4 97 H 0.22222222222222 0.77777777777778 0.36535613565468 1.008 > 4 98 H 0.55555555555556 0.77777777777778 0.36535613565468 1.008 > 4 99 H 0.88888888888889 0.77777777777778 0.36535613565468 1.008 > 4 100 H 0.22222222222222 0.11111111111111 0.69868946898801 1.008 > 4 101 H 0.55555555555556 0.11111111111111 0.69868946898801 1.008 > 4 102 H 0.88888888888889 0.11111111111111 0.69868946898801 1.008 > 4 103 H 0.22222222222222 0.44444444444444 0.69868946898801 1.008 > 4 104 H 0.55555555555556 0.44444444444444 0.69868946898801 1.008 > 4 105 H 0.88888888888889 0.44444444444444 0.69868946898801 1.008 > 4 106 H 0.22222222222222 0.77777777777778 0.69868946898801 1.008 > 4 107 H 0.55555555555556 0.77777777777778 0.69868946898801 1.008 > 4 108 H 0.88888888888889 0.77777777777778 0.69868946898801 1.008 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.1011662 0.0000000 0.0000000 0.0000000 18.1011662 0.0000000 0.0000000 0.0000000 13.4945594-------------------------- Born effective charges -------------------------- 1 Sr 2.0832906 0.0000000 0.0000000 0.0000000 2.0832906 0.0000000 0.0000000 0.0000000 1.9036845 2 Al 2.3371366 -0.0000000 0.0000000 0.0000000 2.3371366 0.0000000 0.0000000 0.0000000 1.6157606 3 Si -3.2568097 -0.0000000 0.0000000 0.0000000 -3.2568097 0.0000000 0.0000000 0.0000000 -1.9164941 4 H -1.1636175 -0.0000000 0.0000000 0.0000000 -1.1636175 0.0000000 0.0000000 0.0000000 -1.6029510----------------------------------------------------------------------------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: 2406/2406Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 370Number of blocks in projector: 332Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 159Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 85Use standard eigh solver.Tree of FC basis block matrices:- (370, 362), data: False|-- (85, 81), data: True|-- (126, 126), data: True|-- (159, 155), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.006Solver_block: 80 / 80 - Time: 0.217Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.226--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 2406/2406Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 370Number of blocks in projector: 332Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 159Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 85Use standard eigh solver.Tree of FC basis block matrices:- (370, 362), data: False|-- (85, 81), data: True|-- (126, 126), data: True|-- (159, 155), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 18:56:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:56:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 3]Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.211805512350166 0.000000000000000 0.000000000000000 b -2.105902756175083 3.647530569494577 0.000000000000000 c 0.000000000000000 0.000000000000000 4.757157800000000Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00663330192570 87.620 2 Al 0.66666666666667 0.33333333333333 0.46740327226994 26.982 3 Si 0.33333333333333 0.66666666666667 0.55289501884033 28.085 4 H 0.66666666666667 0.33333333333333 0.09606840696403 1.008-------------------------------- supercell ---------------------------------Lattice vectors: a 12.635416537050498 0.000000000000000 0.000000000000000 b -6.317708268525249 10.942591708483731 0.000000000000000 c 0.000000000000000 0.000000000000000 14.271473400000000Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00221110064190 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00221110064190 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00221110064190 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00221110064190 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00221110064190 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00221110064190 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00221110064190 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00221110064190 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00221110064190 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33554443397523 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33554443397523 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33554443397523 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33554443397523 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33554443397523 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33554443397523 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33554443397523 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33554443397523 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33554443397523 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66887776730857 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66887776730857 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66887776730857 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66887776730857 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66887776730857 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66887776730857 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66887776730857 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66887776730857 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66887776730857 87.620 > 1 28 Al 0.22222222222222 0.11111111111111 0.15580109075665 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.15580109075665 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.15580109075665 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.15580109075665 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.15580109075665 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.15580109075665 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.15580109075665 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.15580109075665 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.15580109075665 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.48913442408998 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.48913442408998 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.48913442408998 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.48913442408998 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.48913442408998 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.48913442408998 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.48913442408998 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.48913442408998 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.48913442408998 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.82246775742331 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.82246775742331 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.82246775742331 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.82246775742331 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.82246775742331 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.82246775742331 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.82246775742331 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.82246775742331 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.82246775742331 26.982 > 28 55 Si 0.11111111111111 0.22222222222222 0.18429833961344 28.085 > 55 56 Si 0.44444444444444 0.22222222222222 0.18429833961344 28.085 > 55 57 Si 0.77777777777778 0.22222222222222 0.18429833961344 28.085 > 55 58 Si 0.11111111111111 0.55555555555556 0.18429833961344 28.085 > 55 59 Si 0.44444444444444 0.55555555555556 0.18429833961344 28.085 > 55 60 Si 0.77777777777778 0.55555555555556 0.18429833961344 28.085 > 55 61 Si 0.11111111111111 0.88888888888889 0.18429833961344 28.085 > 55 62 Si 0.44444444444444 0.88888888888889 0.18429833961344 28.085 > 55 63 Si 0.77777777777778 0.88888888888889 0.18429833961344 28.085 > 55 64 Si 0.11111111111111 0.22222222222222 0.51763167294678 28.085 > 55 65 Si 0.44444444444444 0.22222222222222 0.51763167294678 28.085 > 55 66 Si 0.77777777777778 0.22222222222222 0.51763167294678 28.085 > 55 67 Si 0.11111111111111 0.55555555555556 0.51763167294678 28.085 > 55 68 Si 0.44444444444444 0.55555555555556 0.51763167294678 28.085 > 55 69 Si 0.77777777777778 0.55555555555556 0.51763167294678 28.085 > 55 70 Si 0.11111111111111 0.88888888888889 0.51763167294678 28.085 > 55 71 Si 0.44444444444444 0.88888888888889 0.51763167294678 28.085 > 55 72 Si 0.77777777777778 0.88888888888889 0.51763167294678 28.085 > 55 73 Si 0.11111111111111 0.22222222222222 0.85096500628011 28.085 > 55 74 Si 0.44444444444444 0.22222222222222 0.85096500628011 28.085 > 55 75 Si 0.77777777777778 0.22222222222222 0.85096500628011 28.085 > 55 76 Si 0.11111111111111 0.55555555555556 0.85096500628011 28.085 > 55 77 Si 0.44444444444444 0.55555555555556 0.85096500628011 28.085 > 55 78 Si 0.77777777777778 0.55555555555556 0.85096500628011 28.085 > 55 79 Si 0.11111111111111 0.88888888888889 0.85096500628011 28.085 > 55 80 Si 0.44444444444444 0.88888888888889 0.85096500628011 28.085 > 55 81 Si 0.77777777777778 0.88888888888889 0.85096500628011 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.03202280232134 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.03202280232134 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.03202280232134 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.03202280232134 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.03202280232134 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.03202280232134 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.03202280232134 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.03202280232134 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.03202280232134 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.36535613565468 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.36535613565468 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.36535613565468 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.36535613565468 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.36535613565468 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.36535613565468 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.36535613565468 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.36535613565468 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.36535613565468 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.69868946898801 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.69868946898801 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.69868946898801 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.69868946898801 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.69868946898801 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.69868946898801 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.69868946898801 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.69868946898801 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.69868946898801 1.008 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.1011662 0.0000000 0.0000000 0.0000000 18.1011662 0.0000000 0.0000000 0.0000000 13.4945594-------------------------- Born effective charges -------------------------- 1 Sr 2.0832906 0.0000000 0.0000000 0.0000000 2.0832906 0.0000000 0.0000000 0.0000000 1.9036845 2 Al 2.3371366 -0.0000000 0.0000000 0.0000000 2.3371366 0.0000000 0.0000000 0.0000000 1.6157606 3 Si -3.2568097 -0.0000000 0.0000000 0.0000000 -3.2568097 0.0000000 0.0000000 0.0000000 -1.9164941 4 H -1.1636175 -0.0000000 0.0000000 0.0000000 -1.1636175 0.0000000 0.0000000 0.0000000 -1.6029510----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 28, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 82, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 18:56:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 18:56:30]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 3]Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P3m1 (156)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.211805512350166 0.000000000000000 0.000000000000000 b -2.105902756175083 3.647530569494577 0.000000000000000 c 0.000000000000000 0.000000000000000 4.757157800000000Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00663330192570 87.620 2 Al 0.66666666666667 0.33333333333333 0.46740327226994 26.982 3 Si 0.33333333333333 0.66666666666667 0.55289501884033 28.085 4 H 0.66666666666667 0.33333333333333 0.09606840696403 1.008-------------------------------- supercell ---------------------------------Lattice vectors: a 12.635416537050498 0.000000000000000 0.000000000000000 b -6.317708268525249 10.942591708483731 0.000000000000000 c 0.000000000000000 0.000000000000000 14.271473400000000Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00221110064190 87.620 > 1 2 Sr 0.33333333333333 0.00000000000000 0.00221110064190 87.620 > 1 3 Sr 0.66666666666667 0.00000000000000 0.00221110064190 87.620 > 1 4 Sr 0.00000000000000 0.33333333333333 0.00221110064190 87.620 > 1 5 Sr 0.33333333333333 0.33333333333333 0.00221110064190 87.620 > 1 6 Sr 0.66666666666667 0.33333333333333 0.00221110064190 87.620 > 1 7 Sr 0.00000000000000 0.66666666666667 0.00221110064190 87.620 > 1 8 Sr 0.33333333333333 0.66666666666667 0.00221110064190 87.620 > 1 9 Sr 0.66666666666667 0.66666666666667 0.00221110064190 87.620 > 1 10 Sr 0.00000000000000 0.00000000000000 0.33554443397523 87.620 > 1 11 Sr 0.33333333333333 0.00000000000000 0.33554443397523 87.620 > 1 12 Sr 0.66666666666667 0.00000000000000 0.33554443397523 87.620 > 1 13 Sr 0.00000000000000 0.33333333333333 0.33554443397523 87.620 > 1 14 Sr 0.33333333333333 0.33333333333333 0.33554443397523 87.620 > 1 15 Sr 0.66666666666667 0.33333333333333 0.33554443397523 87.620 > 1 16 Sr 0.00000000000000 0.66666666666667 0.33554443397523 87.620 > 1 17 Sr 0.33333333333333 0.66666666666667 0.33554443397523 87.620 > 1 18 Sr 0.66666666666667 0.66666666666667 0.33554443397523 87.620 > 1 19 Sr 0.00000000000000 0.00000000000000 0.66887776730857 87.620 > 1 20 Sr 0.33333333333333 0.00000000000000 0.66887776730857 87.620 > 1 21 Sr 0.66666666666667 0.00000000000000 0.66887776730857 87.620 > 1 22 Sr 0.00000000000000 0.33333333333333 0.66887776730857 87.620 > 1 23 Sr 0.33333333333333 0.33333333333333 0.66887776730857 87.620 > 1 24 Sr 0.66666666666667 0.33333333333333 0.66887776730857 87.620 > 1 25 Sr 0.00000000000000 0.66666666666667 0.66887776730857 87.620 > 1 26 Sr 0.33333333333333 0.66666666666667 0.66887776730857 87.620 > 1 27 Sr 0.66666666666667 0.66666666666667 0.66887776730857 87.620 > 1 28 Al 0.22222222222222 0.11111111111111 0.15580109075665 26.982 > 28 29 Al 0.55555555555556 0.11111111111111 0.15580109075665 26.982 > 28 30 Al 0.88888888888889 0.11111111111111 0.15580109075665 26.982 > 28 31 Al 0.22222222222222 0.44444444444444 0.15580109075665 26.982 > 28 32 Al 0.55555555555556 0.44444444444444 0.15580109075665 26.982 > 28 33 Al 0.88888888888889 0.44444444444444 0.15580109075665 26.982 > 28 34 Al 0.22222222222222 0.77777777777778 0.15580109075665 26.982 > 28 35 Al 0.55555555555556 0.77777777777778 0.15580109075665 26.982 > 28 36 Al 0.88888888888889 0.77777777777778 0.15580109075665 26.982 > 28 37 Al 0.22222222222222 0.11111111111111 0.48913442408998 26.982 > 28 38 Al 0.55555555555556 0.11111111111111 0.48913442408998 26.982 > 28 39 Al 0.88888888888889 0.11111111111111 0.48913442408998 26.982 > 28 40 Al 0.22222222222222 0.44444444444444 0.48913442408998 26.982 > 28 41 Al 0.55555555555556 0.44444444444444 0.48913442408998 26.982 > 28 42 Al 0.88888888888889 0.44444444444444 0.48913442408998 26.982 > 28 43 Al 0.22222222222222 0.77777777777778 0.48913442408998 26.982 > 28 44 Al 0.55555555555556 0.77777777777778 0.48913442408998 26.982 > 28 45 Al 0.88888888888889 0.77777777777778 0.48913442408998 26.982 > 28 46 Al 0.22222222222222 0.11111111111111 0.82246775742331 26.982 > 28 47 Al 0.55555555555556 0.11111111111111 0.82246775742331 26.982 > 28 48 Al 0.88888888888889 0.11111111111111 0.82246775742331 26.982 > 28 49 Al 0.22222222222222 0.44444444444444 0.82246775742331 26.982 > 28 50 Al 0.55555555555556 0.44444444444444 0.82246775742331 26.982 > 28 51 Al 0.88888888888889 0.44444444444444 0.82246775742331 26.982 > 28 52 Al 0.22222222222222 0.77777777777778 0.82246775742331 26.982 > 28 53 Al 0.55555555555556 0.77777777777778 0.82246775742331 26.982 > 28 54 Al 0.88888888888889 0.77777777777778 0.82246775742331 26.982 > 28 55 Si 0.11111111111111 0.22222222222222 0.18429833961344 28.085 > 55 56 Si 0.44444444444444 0.22222222222222 0.18429833961344 28.085 > 55 57 Si 0.77777777777778 0.22222222222222 0.18429833961344 28.085 > 55 58 Si 0.11111111111111 0.55555555555556 0.18429833961344 28.085 > 55 59 Si 0.44444444444444 0.55555555555556 0.18429833961344 28.085 > 55 60 Si 0.77777777777778 0.55555555555556 0.18429833961344 28.085 > 55 61 Si 0.11111111111111 0.88888888888889 0.18429833961344 28.085 > 55 62 Si 0.44444444444444 0.88888888888889 0.18429833961344 28.085 > 55 63 Si 0.77777777777778 0.88888888888889 0.18429833961344 28.085 > 55 64 Si 0.11111111111111 0.22222222222222 0.51763167294678 28.085 > 55 65 Si 0.44444444444444 0.22222222222222 0.51763167294678 28.085 > 55 66 Si 0.77777777777778 0.22222222222222 0.51763167294678 28.085 > 55 67 Si 0.11111111111111 0.55555555555556 0.51763167294678 28.085 > 55 68 Si 0.44444444444444 0.55555555555556 0.51763167294678 28.085 > 55 69 Si 0.77777777777778 0.55555555555556 0.51763167294678 28.085 > 55 70 Si 0.11111111111111 0.88888888888889 0.51763167294678 28.085 > 55 71 Si 0.44444444444444 0.88888888888889 0.51763167294678 28.085 > 55 72 Si 0.77777777777778 0.88888888888889 0.51763167294678 28.085 > 55 73 Si 0.11111111111111 0.22222222222222 0.85096500628011 28.085 > 55 74 Si 0.44444444444444 0.22222222222222 0.85096500628011 28.085 > 55 75 Si 0.77777777777778 0.22222222222222 0.85096500628011 28.085 > 55 76 Si 0.11111111111111 0.55555555555556 0.85096500628011 28.085 > 55 77 Si 0.44444444444444 0.55555555555556 0.85096500628011 28.085 > 55 78 Si 0.77777777777778 0.55555555555556 0.85096500628011 28.085 > 55 79 Si 0.11111111111111 0.88888888888889 0.85096500628011 28.085 > 55 80 Si 0.44444444444444 0.88888888888889 0.85096500628011 28.085 > 55 81 Si 0.77777777777778 0.88888888888889 0.85096500628011 28.085 > 55 82 H 0.22222222222222 0.11111111111111 0.03202280232134 1.008 > 82 83 H 0.55555555555556 0.11111111111111 0.03202280232134 1.008 > 82 84 H 0.88888888888889 0.11111111111111 0.03202280232134 1.008 > 82 85 H 0.22222222222222 0.44444444444444 0.03202280232134 1.008 > 82 86 H 0.55555555555556 0.44444444444444 0.03202280232134 1.008 > 82 87 H 0.88888888888889 0.44444444444444 0.03202280232134 1.008 > 82 88 H 0.22222222222222 0.77777777777778 0.03202280232134 1.008 > 82 89 H 0.55555555555556 0.77777777777778 0.03202280232134 1.008 > 82 90 H 0.88888888888889 0.77777777777778 0.03202280232134 1.008 > 82 91 H 0.22222222222222 0.11111111111111 0.36535613565468 1.008 > 82 92 H 0.55555555555556 0.11111111111111 0.36535613565468 1.008 > 82 93 H 0.88888888888889 0.11111111111111 0.36535613565468 1.008 > 82 94 H 0.22222222222222 0.44444444444444 0.36535613565468 1.008 > 82 95 H 0.55555555555556 0.44444444444444 0.36535613565468 1.008 > 82 96 H 0.88888888888889 0.44444444444444 0.36535613565468 1.008 > 82 97 H 0.22222222222222 0.77777777777778 0.36535613565468 1.008 > 82 98 H 0.55555555555556 0.77777777777778 0.36535613565468 1.008 > 82 99 H 0.88888888888889 0.77777777777778 0.36535613565468 1.008 > 82 100 H 0.22222222222222 0.11111111111111 0.69868946898801 1.008 > 82 101 H 0.55555555555556 0.11111111111111 0.69868946898801 1.008 > 82 102 H 0.88888888888889 0.11111111111111 0.69868946898801 1.008 > 82 103 H 0.22222222222222 0.44444444444444 0.69868946898801 1.008 > 82 104 H 0.55555555555556 0.44444444444444 0.69868946898801 1.008 > 82 105 H 0.88888888888889 0.44444444444444 0.69868946898801 1.008 > 82 106 H 0.22222222222222 0.77777777777778 0.69868946898801 1.008 > 82 107 H 0.55555555555556 0.77777777777778 0.69868946898801 1.008 > 82 108 H 0.88888888888889 0.77777777777778 0.69868946898801 1.008 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 18.1011662 0.0000000 0.0000000 0.0000000 18.1011662 0.0000000 0.0000000 0.0000000 13.4945594-------------------------- Born effective charges -------------------------- 1 Sr 2.0832906 0.0000000 0.0000000 0.0000000 2.0832906 0.0000000 0.0000000 0.0000000 1.9036845 2 Al 2.3371366 -0.0000000 0.0000000 0.0000000 2.3371366 0.0000000 0.0000000 0.0000000 1.6157606 3 Si -3.2568097 -0.0000000 0.0000000 0.0000000 -3.2568097 0.0000000 0.0000000 0.0000000 -1.9164941 4 H -1.1636175 -0.0000000 0.0000000 0.0000000 -1.1636175 0.0000000 0.0000000 0.0000000 -1.6029510----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 14 14 11 ]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: 0.99, Number of G-points: 303, Lambda: 0.42Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/224) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating 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 4.873 ( 0.000 0.000 0.000) 0.000 4.873 ( 0.000 0.000 -0.000) 0.000 5.151 ( 0.000 0.000 -0.000) 0.000 6.740 ( 0.000 0.000 -0.000) 0.000 12.707 ( 0.000 0.000 -0.000) 0.000 12.707 ( 0.000 0.000 -0.000) 0.000 25.374 ( 0.000 0.000 0.000) 0.000 25.374 ( 0.000 0.000 -0.000) 0.000 35.024 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/224) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.696 ( 30.203 17.438 -12.655) 37.101 0.729 ( 31.690 18.296 -8.949) 37.670 1.298 ( 55.271 31.911 11.960) 64.933 4.882 ( 0.718 0.415 1.859) 2.036 5.002 ( -3.106 -1.793 2.733) 4.510 5.248 ( 6.564 3.790 -4.250) 8.690 6.785 ( 4.161 2.403 -0.052) 4.805 12.673 ( -2.966 -1.713 -0.143) 3.428 13.372 ( -5.071 -2.927 -0.129) 5.856 25.404 ( 2.464 1.422 0.775) 2.948 26.322 ( 6.206 3.583 -0.754) 7.206 35.038 ( 1.217 0.703 -0.091) 1.408======================= Grid point 2 (3/224) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 27.788 16.043 -12.279) 34.356 1.421 ( 29.222 16.871 -9.233) 34.983 2.444 ( 44.654 25.781 11.003) 52.723 4.900 ( 0.753 0.435 3.496) 3.602 4.946 ( -1.683 -0.971 1.334) 2.357 5.430 ( 9.646 5.569 -3.686) 11.732 6.942 ( 10.190 5.883 0.065) 11.766 12.576 ( -5.506 -3.179 -0.305) 6.365 13.198 ( -10.366 -5.985 -0.256) 11.972 25.475 ( 3.568 2.060 0.917) 4.221 26.514 ( 10.314 5.955 -1.746) 12.037 35.079 ( 2.417 1.396 -0.468) 2.830======================= Grid point 3 (4/224) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.942 ( 24.045 13.882 -11.514) 30.058 2.041 ( 25.487 14.715 -9.520) 30.931 3.256 ( 26.207 15.130 7.755) 31.239 4.908 ( -0.145 -0.084 4.689) 4.692 4.931 ( 0.316 0.182 0.675) 0.767 5.687 ( 12.913 7.455 -1.435) 14.979 7.274 ( 19.796 11.429 0.241) 22.860 12.431 ( -7.129 -4.116 -0.467) 8.245 12.902 ( -15.825 -9.137 -0.374) 18.278 25.551 ( 2.892 1.670 0.286) 3.352 26.765 ( 11.308 6.529 -2.873) 13.370 35.146 ( 3.407 1.967 -1.132) 4.093======================= Grid point 4 (5/224) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.434 ( 19.273 11.127 -10.168) 24.467 2.566 ( 20.796 12.007 -9.431) 25.799 3.636 ( 8.731 5.041 2.546) 10.398 4.889 ( -1.570 -0.906 5.211) 5.517 4.950 ( 0.969 0.559 1.559) 1.919 5.986 ( 12.671 7.316 1.343) 14.693 7.850 ( 30.792 17.778 0.621) 35.561 12.264 ( -7.370 -4.255 -0.570) 8.529 12.484 ( -21.077 -12.169 -0.502) 24.343 25.598 ( 1.170 0.676 -0.660) 1.504 27.005 ( 9.593 5.538 -3.645) 11.661 35.229 ( 3.828 2.210 -1.738) 4.750======================= Grid point 5 (6/224) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.808 ( 13.662 7.888 -7.958) 17.670 2.975 ( 15.230 8.793 -8.348) 19.467 3.723 ( 0.363 0.210 -0.740) 0.851 4.841 ( -2.546 -1.470 4.763) 5.597 4.962 ( -0.004 -0.002 2.366) 2.366 6.232 ( 8.869 5.121 2.353) 10.508 8.623 ( 36.330 20.975 1.176) 41.967 11.956 ( -25.435 -14.685 -0.685) 29.378 12.110 ( -6.032 -3.483 -0.540) 6.986 25.606 ( -0.308 -0.178 -1.212) 1.263 27.188 ( 6.450 3.724 -3.483) 8.222 35.312 ( 3.367 1.944 -1.827) 4.296======================= Grid point 6 (7/224) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.045 ( 7.205 4.160 -4.542) 9.479 3.247 ( 8.532 4.926 -5.439) 11.254 3.701 ( -1.583 -0.914 -0.908) 2.041 4.785 ( -2.042 -1.179 2.990) 3.808 4.953 ( -0.530 -0.306 1.840) 1.939 6.383 ( 4.442 2.564 1.600) 5.372 9.428 ( 32.950 19.024 1.304) 38.070 11.358 ( -26.237 -15.148 -0.850) 30.308 12.001 ( -3.373 -1.948 -0.335) 3.910 25.593 ( -0.653 -0.377 -0.935) 1.201 27.296 ( 3.098 1.789 -2.150) 4.174 35.374 ( 1.981 1.144 -1.179) 2.573======================= Grid point 7 (8/224) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 312Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.128 ( 0.000 0.000 -0.000) 0.000 3.347 ( 0.000 0.000 -0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 -0.000) 0.000 4.946 ( 0.000 0.000 -0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 9.906 ( 0.000 0.000 -0.000) 0.000 10.957 ( 0.000 0.000 0.000) 0.000 11.962 ( 0.000 0.000 0.000) 0.000 25.584 ( 0.000 0.000 0.000) 0.000 27.330 ( 0.000 0.000 0.000) 0.000 35.397 ( 0.000 0.000 -0.000) 0.000======================= Grid point 16 (9/224) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.052 ( 14.708 25.476 0.000) 29.417 1.421 ( 20.128 34.863 0.000) 40.257 2.122 ( 27.252 47.202 0.000) 54.504 4.864 ( -1.164 -2.017 0.000) 2.329 5.000 ( 0.885 1.533 0.000) 1.770 5.362 ( 4.575 7.924 0.000) 9.150 6.885 ( 4.678 8.102 0.000) 9.356 12.609 ( -2.728 -4.725 0.000) 5.456 13.255 ( -5.225 -9.051 0.000) 10.451 25.458 ( 2.191 3.794 0.000) 4.381 26.450 ( 5.265 9.119 0.000) 10.530 35.065 ( 1.221 2.114 0.000) 2.441======================= Grid point 17 (10/224) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 22.436 16.139 -5.140) 28.112 2.052 ( 14.620 34.062 -7.167) 37.753 2.978 ( 27.461 26.802 5.855) 38.817 4.822 ( 0.380 -4.542 1.253) 4.727 5.043 ( -1.120 6.864 1.718) 7.164 5.563 ( 9.786 8.359 -1.548) 12.963 7.121 ( 11.927 12.697 0.097) 17.421 12.492 ( -5.124 -5.238 -0.222) 7.331 13.017 ( -10.458 -12.611 -0.180) 16.384 25.538 ( 2.344 4.044 0.332) 4.686 26.660 ( 8.677 8.425 -1.360) 12.171 35.120 ( 2.352 2.776 -0.475) 3.670======================= Grid point 18 (11/224) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.099 ( 22.576 9.987 -6.929) 25.640 2.580 ( 10.765 29.377 -8.810) 32.504 3.515 ( 14.005 10.884 3.965) 18.175 4.796 ( 2.202 -5.046 2.429) 6.018 5.086 ( -3.543 9.459 2.460) 10.396 5.845 ( 12.635 8.653 0.100) 15.314 7.562 ( 22.770 17.808 0.319) 28.908 12.341 ( -6.612 -4.965 -0.400) 8.278 12.655 ( -15.543 -16.135 -0.335) 22.407 25.604 ( 0.854 3.484 -0.178) 3.591 26.888 ( 9.577 5.558 -2.602) 11.375 35.197 ( 3.102 3.227 -1.148) 4.622======================= Grid point 19 (12/224) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.535 ( 19.700 5.605 -7.204) 21.712 2.983 ( 6.995 21.666 -7.843) 24.080 3.707 ( 2.916 2.319 0.079) 3.727 4.797 ( 2.402 -2.852 3.268) 4.958 5.099 ( -6.271 9.859 2.875) 12.033 6.123 ( 10.565 6.662 1.860) 12.628 8.229 ( 32.690 20.316 0.809) 38.497 12.150 ( -14.721 -14.599 -0.476) 20.739 12.210 ( -12.068 -8.462 -0.507) 14.748 25.632 ( -1.046 2.672 -0.854) 2.994 27.079 ( 8.549 1.635 -3.170) 9.263 35.283 ( 3.099 3.258 -1.583) 4.767======================= Grid point 20 (13/224) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.869 ( 14.715 2.579 -6.091) 16.133 3.235 ( 3.576 11.373 -4.906) 12.892 3.718 ( -1.296 -0.452 -1.451) 1.997 4.824 ( 0.859 2.883 2.091) 3.664 5.065 ( -8.232 8.599 3.000) 12.276 6.320 ( 6.511 3.821 1.948) 7.797 9.016 ( 35.935 18.523 1.213) 40.446 11.595 ( -22.985 -21.691 -0.707) 31.612 12.063 ( -5.359 -1.413 -0.404) 5.557 25.627 ( -2.124 2.271 -1.012) 3.270 27.206 ( 6.642 -2.095 -2.626) 7.444 35.358 ( 2.139 2.744 -1.395) 3.749======================= Grid point 21 (14/224) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.070 ( 6.646 0.009 -2.761) 7.196 3.335 ( 1.358 1.591 -1.314) 2.471 3.688 ( -1.219 -0.101 -0.690) 1.405 4.879 ( -2.575 10.331 -0.077) 10.647 4.999 ( -6.881 5.382 1.996) 8.961 6.419 ( 2.269 1.085 0.787) 2.636 9.720 ( 25.259 9.860 0.891) 27.130 11.025 ( -16.541 -17.710 -0.648) 24.242 11.991 ( -2.623 0.753 -0.158) 2.734 25.614 ( -1.958 2.490 -0.447) 3.199 27.266 ( 4.478 -4.791 -1.022) 6.637 35.403 ( 0.372 1.752 -0.557) 1.876======================= Grid point 31 (15/224) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.950 ( 11.520 19.954 0.000) 23.041 2.655 ( 15.363 26.610 0.000) 30.727 3.432 ( 10.629 18.410 0.000) 21.258 4.751 ( -1.363 -2.361 0.000) 2.726 5.177 ( 3.656 6.332 0.000) 7.311 5.767 ( 7.130 12.349 0.000) 14.260 7.452 ( 12.362 21.412 0.000) 24.725 12.375 ( -3.794 -6.571 0.000) 7.587 12.705 ( -11.030 -19.104 0.000) 22.060 25.618 ( 2.182 3.780 0.000) 4.365 26.827 ( 4.750 8.228 0.000) 9.501 35.186 ( 2.267 3.926 0.000) 4.534======================= Grid point 32 (16/224) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.335 ( 14.029 13.383 -2.835) 19.595 3.077 ( 7.475 19.754 -3.583) 21.423 3.678 ( 4.682 5.850 0.369) 7.502 4.744 ( 1.993 0.378 1.256) 2.386 5.277 ( -1.309 9.810 1.322) 9.985 6.023 ( 9.475 9.341 0.614) 13.319 7.965 ( 22.064 23.160 0.277) 31.989 12.224 ( -9.178 -11.473 -0.175) 14.694 12.291 ( -11.487 -16.222 -0.205) 19.878 25.676 ( 0.227 3.570 -0.254) 3.587 26.970 ( 5.561 2.601 -1.334) 6.283 35.270 ( 2.745 4.115 -0.628) 4.986======================= Grid point 33 (17/224) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.675 ( 13.311 8.199 -4.075) 16.156 3.296 ( 1.969 9.096 -2.693) 9.689 3.736 ( -0.510 0.809 -1.364) 1.665 4.824 ( 3.495 5.527 1.000) 6.615 5.321 ( -6.741 13.030 1.991) 14.805 6.244 ( 7.538 5.583 1.417) 9.487 8.629 ( 30.084 20.415 0.720) 36.364 11.721 ( -19.430 -25.514 -0.389) 32.073 12.134 ( -4.806 -2.548 -0.277) 5.447 25.696 ( -1.893 3.735 -0.578) 4.227 27.063 ( 5.838 -3.234 -1.890) 6.936 35.353 ( 2.322 3.820 -0.947) 4.569======================= Grid point 34 (18/224) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.937 ( 10.058 4.115 -3.700) 11.480 3.342 ( -0.915 0.087 -0.226) 0.946 3.714 ( -1.708 -0.008 -1.308) 2.152 4.946 ( 2.407 7.536 -0.378) 7.920 5.309 ( -11.585 16.861 1.925) 20.548 6.381 ( 4.000 2.405 1.110) 4.798 9.337 ( 31.215 14.189 0.905) 34.300 11.125 ( -19.684 -25.722 -0.576) 32.395 12.051 ( -3.489 0.130 -0.196) 3.497 25.692 ( -2.956 4.311 -0.495) 5.251 27.108 ( 5.905 -7.538 -1.342) 9.669 35.416 ( 0.938 3.005 -0.693) 3.223======================= Grid point 35 (19/224) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( 0.774 -1.341 -0.000) 1.548 3.317 ( 1.145 -1.983 -0.000) 2.289 3.697 ( -0.459 0.794 0.000) 0.917 5.013 ( -2.103 3.643 -0.000) 4.207 5.285 ( -12.234 21.190 -0.000) 24.468 6.427 ( 0.105 -0.182 0.000) 0.210 9.773 ( 2.907 -5.036 -0.000) 5.815 10.731 ( 6.085 -10.540 0.000) 12.171 12.022 ( -1.227 2.125 0.000) 2.454 25.687 ( -2.807 4.862 0.000) 5.614 27.121 ( 5.425 -9.397 0.000) 10.851 35.439 ( -1.066 1.846 -0.000) 2.132======================= Grid point 47 (20/224) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.600 ( 7.644 13.240 0.000) 15.288 3.326 ( 3.518 6.094 0.000) 7.037 3.746 ( 0.659 1.141 0.000) 1.318 4.821 ( 3.965 6.868 0.000) 7.931 5.460 ( 4.965 8.600 0.000) 9.930 6.200 ( 4.849 8.399 0.000) 9.698 8.462 ( 15.873 27.493 0.000) 31.746 11.761 ( -16.158 -27.987 0.000) 32.317 12.164 ( -2.410 -4.174 0.000) 4.819 25.736 ( 1.449 2.510 0.000) 2.899 26.990 ( -0.246 -0.426 0.000) 0.492 35.353 ( 2.418 4.188 0.000) 4.836======================= Grid point 48 (21/224) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.841 ( 7.978 8.474 -1.582) 11.746 3.356 ( -1.344 -1.466 0.063) 1.990 3.738 ( -1.219 -0.613 -0.645) 1.509 4.969 ( 3.722 7.714 -0.134) 8.566 5.605 ( -1.921 15.287 0.560) 15.418 6.340 ( 4.162 4.173 0.585) 5.923 9.029 ( 22.583 20.648 0.369) 30.602 11.180 ( -18.486 -29.188 -0.213) 34.550 12.097 ( -2.274 -1.353 -0.086) 2.647 25.774 ( -0.801 4.037 -0.183) 4.120 26.964 ( 1.590 -6.389 -0.636) 6.614 35.426 ( 1.651 3.472 -0.308) 3.857======================= Grid point 49 (22/224) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.020 ( 4.806 4.107 -1.424) 6.480 3.291 ( -1.686 -3.986 0.698) 4.384 3.713 ( -0.877 -0.153 -0.343) 0.954 5.068 ( 0.396 4.709 -0.193) 4.730 5.686 ( -8.728 19.417 0.287) 21.290 6.416 ( 1.595 1.190 0.347) 2.020 9.579 ( 19.614 10.940 0.397) 22.462 10.620 ( -11.956 -24.793 -0.294) 27.527 12.062 ( -1.484 0.767 -0.047) 1.671 25.790 ( -2.638 5.372 -0.104) 5.986 26.933 ( 4.368 -9.490 -0.354) 10.453 35.470 ( -0.006 2.377 -0.170) 2.383======================= Grid point 62 (23/224) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.996 ( 4.105 7.110 0.000) 8.210 3.288 ( -2.663 -4.612 0.000) 5.326 3.720 ( -0.540 -0.935 0.000) 1.079 5.088 ( 2.424 4.198 0.000) 4.847 5.871 ( 6.088 10.545 0.000) 12.177 6.405 ( 1.401 2.427 0.000) 2.802 9.447 ( 12.646 21.903 0.000) 25.292 10.606 ( -16.427 -28.453 0.000) 32.855 12.079 ( -0.292 -0.507 0.000) 0.585 25.847 ( 1.808 3.131 0.000) 3.615 26.839 ( -3.175 -5.499 0.000) 6.349 35.482 ( 1.204 2.085 0.000) 2.407======================= Grid point 63 (24/224) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.088 ( -1.411 2.444 -0.000) 2.822 3.220 ( 1.542 -2.671 -0.000) 3.084 3.710 ( 0.058 -0.100 0.000) 0.116 5.130 ( -0.911 1.578 -0.000) 1.823 5.979 ( -4.964 8.597 -0.000) 9.927 6.430 ( -0.193 0.334 0.000) 0.386 9.779 ( -5.240 9.076 -0.000) 10.480 10.205 ( 8.993 -15.577 0.000) 17.987 12.074 ( -0.232 0.402 0.000) 0.464 25.881 ( -1.745 3.022 0.000) 3.489 26.780 ( 2.810 -4.867 0.000) 5.620 35.503 ( -0.524 0.907 -0.000) 1.047======================= Grid point 211 (25/224) =======================q-point: ( 0.00 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 0.000 0.000 36.939) 36.939 0.715 ( 0.000 -0.000 36.939) 36.939 0.835 ( -0.000 -0.000 43.544) 43.544 4.833 ( 0.000 0.000 -4.184) 4.184 4.833 ( -0.000 -0.000 -4.184) 4.184 5.781 ( -0.000 0.000 -3.435) 3.435 6.887 ( -0.000 0.000 0.550) 0.550 12.714 ( 0.000 0.000 0.718) 0.718 12.714 ( 0.000 0.000 0.718) 0.718 25.433 ( 0.000 0.000 5.924) 5.924 25.433 ( 0.000 0.000 5.924) 5.924 36.721 ( 0.000 -0.000 6.321) 6.321======================= Grid point 212 (26/224) =======================q-point: ( 0.07 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 17.397 10.044 18.586) 27.368 0.811 ( 16.681 9.631 21.883) 29.153 1.748 ( 48.043 27.738 29.435) 62.800 4.878 ( 2.367 1.367 -2.240) 3.534 4.925 ( 6.900 3.984 -7.417) 10.886 5.428 ( -14.736 -8.508 10.948) 20.234 6.821 ( 1.328 0.767 2.880) 3.263 12.676 ( -3.187 -1.840 0.478) 3.711 13.089 ( 9.984 5.764 -17.415) 20.885 25.471 ( 2.516 1.452 6.119) 6.773 25.946 ( 23.792 13.737 -18.632) 33.195 35.824 ( -34.519 -19.930 48.215) 62.557======================= Grid point 213 (27/224) =======================q-point: ( 0.14 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 23.684 13.674 6.595) 28.131 1.297 ( 26.067 15.050 -0.011) 30.100 2.760 ( 38.877 22.446 19.349) 48.884 4.933 ( 2.270 1.311 -0.125) 2.625 5.011 ( -0.966 -0.558 3.422) 3.599 5.339 ( 7.507 4.334 -4.438) 9.739 6.952 ( 9.897 5.714 0.882) 11.461 12.573 ( -5.776 -3.335 0.060) 6.670 13.095 ( -6.688 -3.861 -8.984) 11.847 25.535 ( 2.810 1.622 5.135) 6.074 26.345 ( 13.837 7.989 -12.800) 20.472 35.398 ( -8.669 -5.005 28.702) 30.398======================= Grid point 214 (28/224) =======================q-point: ( 0.21 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.825 ( 22.527 13.006 -0.310) 26.013 1.874 ( 24.359 14.063 -6.083) 28.777 3.422 ( 19.012 10.976 8.023) 23.373 4.972 ( 1.016 0.586 1.860) 2.199 4.974 ( -0.892 -0.515 3.272) 3.430 5.648 ( 17.321 10.000 -1.805) 20.081 7.283 ( 19.994 11.543 0.667) 23.096 12.423 ( -7.336 -4.236 -0.350) 8.478 12.848 ( -14.633 -8.448 -4.960) 17.610 25.588 ( 1.745 1.007 3.451) 3.996 26.625 ( 11.241 6.490 -10.770) 16.867 35.296 ( -1.752 -1.011 15.444) 15.575======================= Grid point 215 (29/224) =======================q-point: ( 0.29 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.297 ( 19.071 11.011 -3.703) 22.331 2.384 ( 20.620 11.905 -8.494) 25.279 3.661 ( 4.067 2.348 -0.627) 4.737 4.973 ( -1.004 -0.579 3.393) 3.585 4.974 ( 0.498 0.287 0.948) 1.108 6.032 ( 15.071 8.701 3.597) 17.770 7.869 ( 31.445 18.155 1.357) 36.335 12.253 ( -7.411 -4.279 -0.549) 8.576 12.447 ( -20.609 -11.898 -3.252) 24.018 25.611 ( 0.326 0.188 1.977) 2.013 26.856 ( 9.180 5.300 -11.341) 15.523 35.289 ( 0.794 0.459 7.535) 7.590======================= Grid point 216 (30/224) =======================q-point: ( 0.36 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.680 ( 14.674 8.472 -5.044) 17.679 2.801 ( 16.183 9.343 -9.103) 20.786 3.688 ( -0.454 -0.262 -3.340) 3.381 4.928 ( -2.870 -1.657 4.148) 5.309 4.978 ( -0.405 -0.234 -0.337) 0.576 6.299 ( 8.609 4.970 4.372) 10.859 8.656 ( 36.701 21.189 2.135) 42.432 11.925 ( -25.253 -14.580 -2.405) 29.259 12.100 ( -5.874 -3.391 -0.443) 6.797 25.608 ( -0.369 -0.213 1.441) 1.503 27.038 ( 6.867 3.965 -11.751) 14.176 35.321 ( 1.863 1.076 2.617) 3.388======================= Grid point 217 (31/224) =======================q-point: ( 0.43 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.956 ( 9.658 5.576 -4.472) 12.016 3.112 ( 11.136 6.429 -8.004) 15.146 3.677 ( -0.102 -0.059 -2.123) 2.127 4.852 ( -3.561 -2.056 3.773) 5.581 4.954 ( -1.676 -0.968 -1.394) 2.385 6.430 ( 3.131 1.808 3.008) 4.703 9.461 ( 32.614 18.829 2.086) 37.717 11.331 ( -26.028 -15.027 -1.886) 30.114 11.997 ( -3.080 -1.778 -0.106) 3.558 25.603 ( 0.011 0.006 1.924) 1.924 27.166 ( 4.488 2.591 -11.013) 12.171 35.365 ( 1.893 1.093 0.237) 2.199======================= Grid point 218 (32/224) =======================q-point: (-0.50 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.110 ( 3.777 2.181 -1.735) 4.694 3.294 ( 4.620 2.667 -4.898) 7.242 3.689 ( 1.164 0.672 0.423) 1.409 4.780 ( -2.546 -1.470 1.961) 3.534 4.910 ( -1.928 -1.113 -3.380) 4.048 6.449 ( -1.328 -0.767 1.454) 2.114 9.915 ( -1.924 -1.111 0.885) 2.392 10.948 ( 1.516 0.875 -0.916) 1.976 11.965 ( 0.290 0.167 0.260) 0.424 25.612 ( 0.849 0.490 2.856) 3.019 27.239 ( 1.838 1.061 -9.330) 9.569 35.400 ( 1.034 0.597 0.254) 1.220======================= Grid point 220 (33/224) =======================q-point: (-0.43 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.119 ( -3.121 -1.802 2.945) 4.654 3.299 ( -4.453 -2.571 0.007) 5.142 3.724 ( 1.570 0.906 1.306) 2.234 4.745 ( -0.449 -0.259 -1.024) 1.148 4.878 ( -0.688 -0.397 -5.746) 5.801 6.374 ( -5.168 -2.983 0.664) 6.004 9.414 ( -33.071 -19.094 -0.039) 38.187 11.362 ( 26.035 15.031 -0.409) 30.066 12.009 ( 3.540 2.044 0.468) 4.115 25.636 ( 1.086 0.627 3.486) 3.705 27.244 ( -1.536 -0.887 -7.426) 7.635 35.408 ( -0.304 -0.176 2.283) 2.310======================= Grid point 221 (34/224) =======================q-point: (-0.36 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.968 ( -10.193 -5.885 8.324) 14.416 3.094 ( -13.471 -7.777 3.635) 15.974 3.730 ( -1.886 -1.089 0.130) 2.182 4.755 ( 1.035 0.598 -3.971) 4.147 4.882 ( 0.918 0.530 -5.850) 5.945 6.217 ( -8.773 -5.065 0.755) 10.158 8.613 ( -36.019 -20.795 0.188) 41.591 11.951 ( 24.922 14.389 -1.159) 28.801 12.120 ( 6.060 3.499 0.480) 7.014 25.652 ( 0.106 0.061 3.463) 3.465 27.163 ( -5.664 -3.270 -5.941) 8.836 35.388 ( -1.414 -0.816 5.789) 6.015======================= Grid point 222 (35/224) =======================q-point: (-0.29 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.665 ( -16.456 -9.501 13.331) 23.212 2.703 ( -20.790 -12.003 4.172) 24.366 3.597 ( -10.853 -6.266 -0.821) 12.559 4.781 ( 1.073 0.619 -5.897) 6.025 4.912 ( 1.602 0.925 -2.581) 3.176 5.979 ( -12.156 -7.018 0.697) 14.053 7.847 ( -30.535 -17.629 0.344) 35.260 12.274 ( 7.333 4.234 0.422) 8.478 12.466 ( 20.351 11.750 -2.329) 23.615 25.635 ( -1.703 -0.983 3.071) 3.647 26.987 ( -9.792 -5.653 -5.256) 12.469 35.352 ( -1.461 -0.843 10.561) 10.695======================= Grid point 223 (36/224) =======================q-point: (-0.21 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( -26.576 -15.344 2.507) 30.790 2.233 ( -21.482 -12.403 17.938) 30.612 3.195 ( -25.375 -14.651 2.521) 29.409 4.798 ( 0.418 0.242 -6.710) 6.727 4.950 ( 1.705 0.984 2.166) 2.927 5.687 ( -12.773 -7.374 -1.231) 14.800 7.275 ( -19.612 -11.323 0.416) 22.650 12.440 ( 7.104 4.101 0.441) 8.214 12.861 ( 14.403 8.315 -4.353) 17.191 25.578 ( -3.187 -1.840 2.958) 4.722 26.728 ( -12.898 -7.447 -5.933) 16.032 35.337 ( 0.600 0.346 17.426) 17.440======================= Grid point 224 (37/224) =======================q-point: (-0.14 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( -31.192 -18.008 0.087) 36.017 1.707 ( -24.667 -14.242 22.858) 36.521 2.458 ( -38.704 -22.346 12.736) 46.471 4.803 ( 0.107 0.062 -6.594) 6.595 4.987 ( 1.177 0.680 4.798) 4.987 5.447 ( -7.206 -4.160 -2.118) 8.586 6.951 ( -9.658 -5.576 0.935) 11.191 12.585 ( 5.505 3.179 0.575) 6.383 13.103 ( 6.416 3.704 -8.755) 11.469 25.502 ( -3.249 -1.876 3.589) 5.192 26.409 ( -15.557 -8.982 -9.727) 20.428 35.416 ( 7.763 4.482 29.515) 30.846======================= Grid point 225 (38/224) =======================q-point: (-0.07 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -28.688 -16.563 7.217) 33.903 1.145 ( -23.983 -13.847 29.616) 40.546 1.536 ( -40.116 -23.161 28.935) 54.617 4.809 ( 0.576 0.333 -5.701) 5.739 4.951 ( -5.149 -2.973 -2.353) 6.394 5.461 ( 10.905 6.296 9.023) 15.491 6.823 ( -1.353 -0.781 2.944) 3.333 12.681 ( 2.943 1.699 0.720) 3.474 13.090 ( -10.262 -5.925 -17.569) 21.191 25.443 ( -1.660 -0.958 4.817) 5.185 25.975 ( -25.100 -14.491 -17.087) 33.645 35.827 ( 34.174 19.730 48.334) 62.396======================= Grid point 227 (39/224) =======================q-point: ( 0.07 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.200 ( 6.770 28.488 8.931) 30.613 1.389 ( 2.706 38.619 7.495) 39.433 2.377 ( 34.796 34.424 21.534) 53.474 4.849 ( 4.046 -2.259 -3.318) 5.700 5.013 ( 2.552 1.656 1.569) 3.423 5.361 ( -2.694 4.543 -0.226) 5.287 6.897 ( 4.280 7.431 1.203) 8.659 12.613 ( -3.166 -4.649 0.401) 5.639 13.128 ( -2.355 -3.544 -10.800) 11.608 25.503 ( 3.206 2.452 4.581) 6.106 26.281 ( 6.991 16.915 -12.855) 22.367 35.468 ( -7.503 -11.927 34.064) 36.864======================= Grid point 228 (40/224) =======================q-point: ( 0.14 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 13.671 20.301 6.831) 25.410 1.898 ( 10.226 36.491 -5.695) 38.322 3.177 ( 25.681 19.059 12.460) 34.322 4.860 ( 2.225 -5.328 2.065) 6.132 5.071 ( 0.717 4.610 1.271) 4.836 5.508 ( 9.808 11.708 -3.567) 15.685 7.129 ( 12.012 12.644 0.642) 17.452 12.490 ( -5.538 -5.151 -0.053) 7.564 12.953 ( -9.318 -10.891 -5.899) 15.500 25.578 ( 2.184 2.885 3.699) 5.175 26.540 ( 7.752 10.937 -9.838) 16.628 35.324 ( -2.937 -2.143 19.643) 19.977======================= Grid point 229 (41/224) =======================q-point: ( 0.21 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.040 ( 17.180 13.700 1.025) 21.998 2.401 ( 9.543 30.987 -8.417) 33.498 3.586 ( 9.329 5.777 2.332) 11.218 4.851 ( 3.067 -5.195 3.118) 6.791 5.119 ( -2.598 8.057 0.766) 8.500 5.856 ( 15.724 10.676 1.563) 19.070 7.575 ( 23.237 18.078 0.997) 29.458 12.333 ( -6.892 -4.823 -0.373) 8.420 12.614 ( -15.104 -15.414 -3.688) 21.894 25.626 ( 0.122 2.794 2.379) 3.672 26.761 ( 7.987 6.786 -10.032) 14.508 35.293 ( -0.444 0.858 10.527) 10.571======================= Grid point 230 (42/224) =======================q-point: ( 0.29 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.440 ( 16.828 8.500 -2.498) 19.017 2.815 ( 7.143 24.251 -8.835) 26.780 3.682 ( 0.932 -0.007 -3.031) 3.171 4.856 ( 2.507 -3.845 2.755) 5.353 5.133 ( -5.821 9.225 0.829) 10.939 6.181 ( 11.712 6.469 4.050) 13.979 8.255 ( 33.295 20.575 1.865) 39.183 12.126 ( -16.734 -16.503 -2.067) 23.593 12.194 ( -9.992 -5.931 -0.949) 11.658 25.639 ( -1.514 2.553 1.512) 3.331 26.941 ( 7.599 2.879 -10.816) 13.528 35.313 ( 0.867 1.991 4.501) 4.997======================= Grid point 231 (43/224) =======================q-point: ( 0.36 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.770 ( 14.311 4.746 -4.006) 15.601 3.111 ( 4.472 15.805 -7.485) 18.051 3.674 ( -0.311 -0.931 -3.425) 3.563 4.859 ( 0.529 -0.553 1.439) 1.630 5.100 ( -8.617 9.029 1.004) 12.522 6.375 ( 5.982 2.750 3.432) 7.425 9.049 ( 36.045 18.407 2.203) 40.533 11.569 ( -22.982 -21.429 -2.004) 31.487 12.057 ( -5.235 -1.075 -0.145) 5.346 25.633 ( -1.898 2.599 1.568) 3.580 27.075 ( 6.818 -0.498 -10.707) 12.703 35.354 ( 1.320 2.232 0.897) 2.744======================= Grid point 232 (44/224) =======================q-point: ( 0.43 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.009 ( 9.513 2.056 -3.287) 10.273 3.276 ( 2.328 6.320 -4.604) 8.159 3.671 ( 0.884 -0.302 -1.418) 1.698 4.870 ( -1.615 4.744 -1.112) 5.133 5.022 ( -10.059 7.717 0.879) 12.708 6.447 ( 1.151 -0.023 1.904) 2.225 9.746 ( 24.354 9.200 1.673) 26.088 11.004 ( -15.984 -17.170 -1.464) 23.503 11.991 ( -2.431 1.083 0.240) 2.672 25.632 ( -1.210 2.907 2.312) 3.906 27.162 ( 5.549 -3.070 -9.508) 11.429 35.394 ( 0.919 1.780 -0.327) 2.030======================= Grid point 233 (45/224) =======================q-point: (-0.50 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.105 ( 1.063 -2.522 0.804) 2.852 3.326 ( 0.383 0.238 -1.956) 2.007 3.699 ( 2.055 0.565 0.192) 2.140 4.872 ( -6.848 6.051 -1.735) 9.302 4.946 ( -5.661 8.828 -2.318) 10.740 6.419 ( -2.988 -2.118 0.753) 3.739 9.714 ( -22.052 -17.249 0.215) 27.998 11.027 ( 24.059 5.679 -0.351) 24.722 11.997 ( 0.806 2.858 0.510) 3.013 25.648 ( -0.442 3.034 3.062) 4.333 27.199 ( 3.248 -4.930 -7.808) 9.788 35.415 ( -0.136 0.836 0.640) 1.062======================= Grid point 234 (46/224) =======================q-point: (-0.43 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.988 ( -6.646 -10.542 5.918) 13.796 3.287 ( -6.891 1.376 0.665) 7.059 3.733 ( 0.768 -0.064 -0.115) 0.779 4.786 ( -5.492 1.541 -1.763) 5.971 4.981 ( -4.130 12.094 -5.453) 13.894 6.307 ( -6.833 -3.756 0.545) 7.816 9.006 ( -33.956 -21.443 0.221) 40.161 11.595 ( 29.910 8.722 -0.748) 31.165 12.072 ( 3.945 3.954 0.547) 5.613 25.669 ( -0.605 2.559 3.265) 4.192 27.169 ( -0.486 -6.292 -6.335) 8.942 35.405 ( -1.303 -0.224 3.319) 3.573======================= Grid point 235 (47/224) =======================q-point: (-0.36 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.696 ( -12.195 -15.830 8.880) 21.867 3.092 ( -18.595 2.171 3.447) 19.036 3.692 ( -5.052 -2.512 -1.336) 5.798 4.741 ( -0.160 -0.876 -2.312) 2.478 5.021 ( -4.840 11.175 -5.235) 13.255 6.114 ( -10.747 -5.234 0.921) 11.989 8.226 ( -33.809 -17.653 0.516) 38.144 12.144 ( 22.382 5.713 -1.180) 23.129 12.212 ( 10.452 5.393 -0.084) 11.762 25.669 ( -1.918 1.535 2.943) 3.833 27.055 ( -5.264 -7.121 -5.538) 10.445 35.371 ( -1.827 -0.938 7.252) 7.537======================= Grid point 236 (48/224) =======================q-point: (-0.29 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.276 ( -17.536 -17.905 10.314) 27.101 2.698 ( -28.253 -1.100 3.799) 28.528 3.480 ( -16.971 -4.171 0.813) 17.495 4.756 ( 2.559 -0.854 -1.992) 3.353 5.033 ( -4.899 8.290 -2.987) 10.082 5.845 ( -13.787 -6.274 0.323) 15.151 7.564 ( -26.820 -10.510 0.526) 28.810 12.348 ( 7.664 2.983 0.306) 8.229 12.627 ( 20.826 4.871 -3.084) 21.609 25.632 ( -3.606 0.559 2.675) 4.524 26.855 ( -9.942 -7.075 -5.689) 13.464 35.335 ( -0.873 -0.942 12.530) 12.596======================= Grid point 237 (49/224) =======================q-point: (-0.21 0.07 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.762 ( -22.843 -16.451 10.629) 30.090 2.118 ( -34.009 -9.178 2.575) 35.319 3.022 ( -34.085 0.004 9.646) 35.424 4.800 ( 2.162 1.334 -2.169) 3.340 5.025 ( -3.324 4.772 0.710) 5.859 5.555 ( -12.249 -5.791 -2.278) 13.739 7.126 ( -16.819 -3.807 0.582) 17.254 12.498 ( 7.213 1.475 0.323) 7.369 12.959 ( 14.048 2.047 -5.638) 15.275 25.566 ( -4.465 0.436 3.139) 5.476 26.589 ( -13.653 -5.784 -7.532) 16.631 35.341 ( 2.927 -0.208 20.476) 20.686======================= Grid point 242 (50/224) =======================q-point: ( 0.14 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( 5.000 21.831 7.479) 23.612 2.588 ( 7.264 31.894 -5.101) 33.106 3.483 ( 11.661 11.955 3.897) 17.149 4.773 ( 1.066 -3.273 2.014) 3.988 5.161 ( 5.999 4.376 -1.652) 7.607 5.767 ( 7.712 13.977 0.284) 15.966 7.460 ( 12.731 21.487 0.800) 24.988 12.375 ( -4.171 -6.395 0.005) 7.635 12.668 ( -10.827 -18.050 -3.667) 21.365 25.642 ( 1.914 3.372 2.396) 4.558 26.749 ( 2.628 10.045 -7.530) 12.826 35.314 ( -0.800 0.964 12.506) 12.569======================= Grid point 243 (51/224) =======================q-point: ( 0.21 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.336 ( 9.104 15.797 2.935) 18.467 2.969 ( 4.500 24.722 -6.845) 26.043 3.660 ( 2.650 2.197 -2.600) 4.314 4.787 ( 2.886 -0.893 2.906) 4.191 5.283 ( 0.499 8.489 -0.895) 8.550 6.053 ( 11.102 9.207 2.622) 14.659 7.983 ( 22.675 23.313 1.548) 32.559 12.211 ( -11.350 -14.381 -1.319) 18.368 12.273 ( -9.518 -12.403 -1.368) 15.694 25.689 ( -0.261 3.446 1.629) 3.821 26.873 ( 3.580 4.334 -8.408) 10.114 35.327 ( 0.175 2.431 6.278) 6.735======================= Grid point 244 (52/224) =======================q-point: ( 0.29 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.632 ( 10.210 10.586 -0.291) 14.710 3.214 ( 1.780 14.371 -5.548) 15.507 3.675 ( -0.600 -0.273 -4.878) 4.922 4.844 ( 2.509 2.883 1.102) 3.978 5.341 ( -5.483 12.189 0.140) 13.366 6.286 ( 8.130 4.321 2.829) 9.631 8.657 ( 30.511 20.301 2.111) 36.709 11.699 ( -19.518 -25.111 -1.903) 31.861 12.132 ( -4.840 -2.110 0.057) 5.280 25.704 ( -2.057 3.941 1.374) 4.653 26.958 ( 4.790 -1.210 -8.755) 10.053 35.362 ( 0.755 2.887 1.800) 3.485======================= Grid point 245 (53/224) =======================q-point: ( 0.36 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.882 ( 9.269 6.396 -1.833) 11.409 3.316 ( -0.171 4.258 -2.629) 5.007 3.663 ( -0.249 0.024 -3.878) 3.886 4.920 ( 1.038 5.725 -2.026) 6.161 5.338 ( -10.816 15.621 1.042) 19.028 6.410 ( 3.576 1.016 1.749) 4.108 9.365 ( 31.083 13.751 1.941) 34.045 11.105 ( -19.697 -25.281 -1.436) 32.080 12.054 ( -3.424 0.554 0.446) 3.497 25.705 ( -2.595 4.595 1.741) 5.557 27.015 ( 5.889 -5.373 -8.108) 11.370 35.403 ( 0.667 2.583 -0.665) 2.749======================= Grid point 246 (54/224) =======================q-point: ( 0.43 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.050 ( 4.474 1.760 -0.723) 4.861 3.316 ( -0.244 -1.300 -0.371) 1.374 3.674 ( 1.308 0.479 -2.306) 2.694 4.971 ( -1.774 4.404 -4.071) 6.254 5.295 ( -13.702 19.286 0.926) 23.676 6.433 ( -0.598 -1.182 0.566) 1.440 9.782 ( 1.493 -5.821 0.935) 6.081 10.725 ( 7.101 -9.765 -0.634) 12.091 12.029 ( -1.167 2.426 0.747) 2.794 25.710 ( -2.178 4.850 2.325) 5.803 27.053 ( 5.986 -7.625 -6.895) 11.896 35.430 ( -0.124 1.667 -0.998) 1.947======================= Grid point 248 (55/224) =======================q-point: (-0.50 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.013 ( -5.849 -6.295 3.928) 9.448 3.331 ( 1.685 0.670 -1.231) 2.192 3.709 ( 1.898 0.225 -1.803) 2.627 4.924 ( -6.961 1.773 -2.779) 7.702 5.271 ( -11.434 19.400 -1.654) 22.579 6.372 ( -4.407 -2.509 0.121) 5.073 9.332 ( -28.054 -19.463 0.473) 34.148 11.126 ( 31.909 3.907 -0.437) 32.150 12.061 ( 1.606 3.163 0.780) 3.632 25.723 ( -1.777 4.211 2.586) 5.252 27.064 ( 4.136 -8.137 -5.892) 10.864 35.428 ( -1.276 0.446 0.539) 1.456======================= Grid point 249 (56/224) =======================q-point: (-0.43 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.777 ( -11.842 -9.763 6.265) 16.577 3.317 ( -6.057 0.887 -0.275) 6.128 3.720 ( -0.660 -1.225 -3.157) 3.450 4.808 ( -6.949 1.061 -0.654) 7.060 5.267 ( -9.155 14.378 -3.511) 17.403 6.236 ( -8.360 -3.060 0.660) 8.927 8.631 ( -32.681 -15.094 0.930) 36.010 11.713 ( 31.419 3.658 -1.199) 31.654 12.142 ( 4.495 2.724 0.533) 5.283 25.725 ( -2.128 2.688 2.361) 4.163 27.026 ( 0.134 -7.344 -5.631) 9.255 35.397 ( -2.154 -0.631 3.445) 4.112======================= Grid point 250 (57/224) =======================q-point: (-0.36 0.14 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.436 ( -16.811 -9.781 7.233) 20.750 3.093 ( -19.876 -3.146 -1.493) 20.178 3.653 ( -6.160 -0.904 -2.407) 6.676 4.744 ( -1.577 1.270 1.192) 2.350 5.233 ( -8.077 8.446 -3.370) 12.163 6.029 ( -12.731 -2.543 1.398) 13.057 7.973 ( -31.255 -6.963 1.091) 32.040 12.217 ( 18.151 1.999 -1.027) 18.290 12.281 ( 15.533 1.303 -0.982) 15.618 25.699 ( -3.114 0.941 2.065) 3.853 26.921 ( -5.106 -5.531 -6.197) 9.750 35.350 ( -2.069 -1.181 7.371) 7.747======================= Grid point 258 (58/224) =======================q-point: ( 0.21 0.21 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.637 ( 3.765 14.559 3.778) 15.505 3.302 ( 1.838 8.644 -2.369) 9.149 3.692 ( -0.764 1.358 -5.380) 5.601 4.829 ( 3.977 5.014 0.694) 6.438 5.446 ( 6.885 8.054 -1.483) 10.699 6.214 ( 5.865 7.200 1.486) 9.405 8.479 ( 16.515 27.218 1.712) 31.882 11.745 ( -16.299 -27.472 -1.623) 31.985 12.167 ( -2.524 -3.804 0.344) 4.579 25.751 ( 0.959 2.706 1.520) 3.249 26.925 ( -1.660 1.085 -6.470) 6.767 35.381 ( 0.514 2.836 2.794) 4.014======================= Grid point 259 (59/224) =======================q-point: ( 0.29 0.21 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.838 ( 5.378 10.162 1.258) 11.566 3.348 ( -0.716 0.351 -0.972) 1.257 3.680 ( -1.266 0.365 -5.243) 5.406 4.949 ( 2.785 6.597 -1.759) 7.374 5.608 ( -1.077 14.535 -0.267) 14.577 6.354 ( 4.640 2.734 0.831) 5.450 9.051 ( 22.912 20.191 1.857) 30.595 11.167 ( -18.632 -28.686 -1.165) 34.226 12.103 ( -2.278 -0.964 0.713) 2.574 25.785 ( -0.872 4.139 1.351) 4.441 26.899 ( 0.908 -4.464 -5.957) 7.499 35.419 ( 0.626 2.672 -0.505) 2.791======================= Grid point 260 (60/224) =======================q-point: ( 0.36 0.21 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.008 ( 4.637 6.170 0.231) 7.722 3.309 ( -1.437 -3.439 0.944) 3.845 3.667 ( -0.145 0.081 -4.230) 4.234 5.033 ( 0.030 5.000 -3.239) 5.957 5.689 ( -8.581 18.452 -0.063) 20.350 6.419 ( 1.439 0.013 -0.082) 1.442 9.596 ( 19.278 10.362 1.394) 21.931 10.611 ( -11.809 -24.195 -0.658) 26.931 12.072 ( -1.473 1.077 1.055) 2.107 25.804 ( -2.315 5.215 1.501) 5.900 26.881 ( 4.220 -7.645 -4.967) 10.046 35.449 ( 0.076 1.939 -2.036) 2.813======================= Grid point 261 (61/224) =======================q-point: (-0.57 0.21 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( -3.678 -1.304 2.302) 4.531 3.286 ( 2.919 -0.623 0.118) 2.988 3.680 ( 1.454 0.036 -3.542) 3.829 5.038 ( -3.925 2.393 -3.286) 5.651 5.679 ( -13.038 17.161 -0.440) 21.557 6.407 ( -1.961 -1.268 -0.596) 2.410 9.582 ( -19.586 -11.299 0.748) 22.624 10.622 ( 27.467 -2.068 -0.157) 27.545 12.073 ( -0.004 1.792 1.135) 2.121 25.808 ( -2.904 4.520 1.689) 5.632 26.894 ( 5.897 -7.577 -4.393) 10.558 35.455 ( -1.021 0.830 -1.740) 2.181======================= Grid point 262 (62/224) =======================q-point: (-0.50 0.21 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( -10.236 -5.024 3.804) 12.020 3.347 ( 2.036 0.684 -0.819) 2.299 3.703 ( 1.118 -0.868 -4.144) 4.379 4.951 ( -7.632 0.730 -2.020) 7.928 5.589 ( -13.191 10.372 -1.099) 16.817 6.334 ( -5.305 -0.860 -0.039) 5.375 9.038 ( -29.076 -8.465 1.259) 30.310 11.174 ( 34.163 1.012 -0.791) 34.187 12.106 ( 2.108 1.191 0.860) 2.570 25.792 ( -2.868 2.136 1.677) 3.950 26.922 ( 4.317 -5.139 -4.918) 8.320 35.430 ( -2.164 -0.278 0.031) 2.182======================= Grid point 273 (63/224) =======================q-point: ( 0.29 0.29 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.019 ( 2.508 7.972 2.245) 8.653 3.294 ( -1.547 -4.549 0.575) 4.839 3.675 ( -0.947 -0.693 -4.497) 4.647 5.060 ( 2.209 4.134 -2.859) 5.490 5.867 ( 6.220 10.410 -0.522) 12.138 6.397 ( 1.562 1.661 -0.907) 2.454 9.458 ( 12.925 21.410 1.215) 25.038 10.602 ( -16.544 -27.950 -0.340) 32.481 12.091 ( -0.244 -0.302 1.233) 1.293 25.858 ( 1.580 2.969 1.086) 3.535 26.805 ( -3.115 -4.444 -3.537) 6.478 35.461 ( 0.602 1.488 -2.225) 2.743======================= Grid point 274 (64/224) =======================q-point: ( 0.36 0.29 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.111 ( -0.971 3.708 2.240) 4.439 3.230 ( 1.056 -3.428 1.138) 3.763 3.665 ( 0.273 -0.225 -4.549) 4.563 5.101 ( -0.960 1.758 -2.960) 3.574 5.974 ( -4.955 8.550 -0.558) 9.897 6.417 ( -0.107 -0.129 -1.457) 1.467 9.787 ( -5.445 8.770 0.810) 10.355 10.206 ( 9.116 -15.206 0.137) 17.730 12.088 ( -0.269 0.498 1.415) 1.524 25.889 ( -1.547 2.734 0.822) 3.247 26.754 ( 2.543 -4.146 -2.644) 5.536 35.475 ( -0.313 0.659 -2.940) 3.029======================= Grid point 422 (65/224) =======================q-point: ( 0.00 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.403 ( 0.000 0.000 34.798) 34.798 1.403 ( 0.000 0.000 34.798) 34.798 1.660 ( 0.000 0.000 42.601) 42.601 4.713 ( 0.000 -0.000 -8.263) 8.263 4.713 ( 0.000 -0.000 -8.263) 8.263 5.672 ( -0.000 -0.000 -8.159) 8.159 6.905 ( 0.000 0.000 1.379) 1.379 12.733 ( 0.000 -0.000 1.167) 1.167 12.733 ( -0.000 -0.000 1.167) 1.167 25.589 ( 0.000 -0.000 9.948) 9.948 25.589 ( 0.000 -0.000 9.948) 9.948 36.887 ( 0.000 0.000 10.593) 10.593======================= Grid point 423 (66/224) =======================q-point: ( 0.07 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( -0.226 -0.131 33.486) 33.487 1.343 ( 4.507 2.602 30.845) 31.281 2.336 ( 38.332 22.131 30.903) 53.982 4.762 ( 7.177 4.143 -9.571) 12.660 4.795 ( 4.173 2.409 -6.442) 8.045 5.509 ( -11.618 -6.708 -1.725) 13.526 6.875 ( 0.046 0.027 2.676) 2.677 12.690 ( -3.524 -2.034 0.918) 4.171 12.871 ( 7.158 4.133 -6.422) 10.467 25.625 ( 1.804 1.041 9.505) 9.730 25.794 ( 15.390 8.885 0.216) 17.772 36.499 ( -26.145 -15.095 25.371) 39.435======================= Grid point 424 (67/224) =======================q-point: ( 0.14 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( 14.129 8.157 18.277) 24.499 1.569 ( 14.169 8.180 20.305) 26.076 3.116 ( 27.529 15.894 16.646) 35.883 4.893 ( 4.256 2.457 -4.036) 6.360 5.005 ( 10.620 6.132 -3.985) 12.894 5.305 ( -1.189 -0.687 0.468) 1.451 6.974 ( 8.993 5.192 1.386) 10.477 12.578 ( -6.221 -3.592 0.400) 7.194 12.919 ( -3.366 -1.943 -8.358) 9.218 25.661 ( 1.224 0.706 7.717) 7.846 26.137 ( 13.701 7.910 -7.581) 17.543 35.976 ( -18.365 -10.603 28.723) 35.703======================= Grid point 425 (68/224) =======================q-point: ( 0.21 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.863 ( 18.566 10.719 5.618) 22.163 1.929 ( 16.727 9.657 10.647) 22.055 3.519 ( 8.847 5.108 1.436) 10.316 4.976 ( 2.863 1.653 -1.449) 3.609 5.024 ( -2.901 -1.675 1.180) 3.552 5.653 ( 23.431 13.528 3.051) 27.227 7.297 ( 20.217 11.672 0.788) 23.358 12.418 ( -7.660 -4.423 -0.115) 8.846 12.734 ( -12.555 -7.249 -6.415) 15.853 25.676 ( 0.115 0.067 5.524) 5.525 26.404 ( 10.127 5.847 -11.096) 16.120 35.661 ( -10.270 -5.930 20.863) 23.998======================= Grid point 426 (69/224) =======================q-point: ( 0.29 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.280 ( 17.811 10.283 -1.707) 20.637 2.298 ( 15.595 9.004 3.719) 18.387 3.599 ( 0.156 0.090 -5.916) 5.919 4.981 ( -1.049 -0.605 -0.328) 1.255 5.014 ( 0.389 0.225 0.872) 0.981 6.123 ( 16.389 9.462 5.799) 19.793 7.899 ( 32.393 18.702 1.702) 37.443 12.244 ( -7.449 -4.301 -0.349) 8.609 12.369 ( -19.406 -11.204 -4.630) 22.881 25.670 ( -0.561 -0.324 3.991) 4.044 26.606 ( 7.870 4.543 -13.897) 16.604 35.487 ( -5.496 -3.173 12.258) 13.803======================= Grid point 427 (70/224) =======================q-point: ( 0.36 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.623 ( 13.015 7.514 -0.794) 15.049 2.656 ( 15.266 8.814 -5.537) 18.477 3.588 ( -0.264 -0.152 -7.018) 7.025 4.960 ( -1.157 -0.668 -1.304) 1.867 4.993 ( -2.194 -1.267 2.567) 3.607 6.387 ( 7.469 4.312 4.470) 9.714 8.701 ( 36.961 21.340 2.472) 42.751 11.869 ( -24.464 -14.124 -3.288) 28.439 12.094 ( -5.636 -3.254 -0.205) 6.511 25.658 ( -0.273 -0.157 3.638) 3.652 26.766 ( 6.442 3.719 -15.762) 17.429 35.401 ( -2.196 -1.268 5.456) 6.017======================= Grid point 428 (71/224) =======================q-point: ( 0.43 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.883 ( 9.874 5.701 -3.045) 11.801 2.965 ( 11.925 6.885 -6.907) 15.405 3.606 ( 1.913 1.104 -5.351) 5.789 4.918 ( -2.708 -1.563 -1.976) 3.699 4.922 ( -3.844 -2.219 3.413) 5.599 6.486 ( 1.709 0.987 2.578) 3.247 9.503 ( 32.180 18.579 2.228) 37.225 11.290 ( -25.441 -14.688 -2.259) 29.463 11.997 ( -2.750 -1.588 0.157) 3.179 25.662 ( 0.685 0.396 4.165) 4.240 26.898 ( 5.112 2.952 -16.303) 17.339 35.381 ( 0.245 0.141 1.329) 1.358======================= Grid point 429 (72/224) =======================q-point: (-0.50 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.065 ( 6.112 3.529 -2.832) 7.605 3.184 ( 7.112 4.106 -6.185) 10.281 3.666 ( 3.010 1.738 -3.235) 4.748 4.831 ( -4.020 -2.321 3.182) 5.627 4.840 ( -3.958 -2.285 -3.378) 5.684 6.479 ( -2.030 -1.172 1.516) 2.791 9.939 ( -3.195 -1.845 1.571) 4.010 10.925 ( 2.602 1.503 -1.486) 3.352 11.972 ( 0.495 0.286 0.440) 0.721 25.688 ( 1.421 0.820 4.790) 5.063 26.992 ( 3.073 1.774 -15.763) 16.158 35.406 ( 1.783 1.029 0.337) 2.086======================= Grid point 431 (73/224) =======================q-point: (-0.43 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.150 ( 1.111 0.642 0.148) 1.292 3.261 ( -0.973 -0.562 -3.514) 3.689 3.721 ( 1.401 0.809 -2.530) 3.003 4.750 ( -2.942 -1.699 1.529) 3.725 4.762 ( -2.279 -1.316 -5.463) 6.063 6.401 ( -4.855 -2.803 1.858) 5.906 9.427 ( -32.929 -19.011 1.314) 38.045 11.344 ( 25.523 14.735 -1.436) 29.506 12.018 ( 3.535 2.041 0.459) 4.108 25.719 ( 1.147 0.662 4.914) 5.089 27.027 ( -0.175 -0.101 -14.581) 14.583 35.455 ( 2.494 1.440 2.453) 3.783======================= Grid point 432 (74/224) =======================q-point: (-0.36 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.106 ( -5.158 -2.978 5.596) 8.172 3.115 ( -12.135 -7.006 -1.049) 14.052 3.715 ( -2.205 -1.273 -2.532) 3.591 4.700 ( -1.554 -0.897 -1.486) 2.330 4.759 ( 2.107 1.216 -6.119) 6.585 6.256 ( -8.138 -4.698 3.153) 9.912 8.631 ( -35.899 -20.726 1.565) 41.482 11.915 ( 23.941 13.822 -2.485) 27.756 12.127 ( 5.951 3.436 0.281) 6.878 25.731 ( -0.173 -0.100 4.602) 4.607 26.977 ( -4.426 -2.555 -12.964) 13.935 35.517 ( 2.970 1.715 7.193) 7.969======================= Grid point 433 (75/224) =======================q-point: (-0.29 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.727 ( -21.522 -12.425 -0.882) 24.867 2.916 ( -11.559 -6.674 12.192) 18.078 3.606 ( -7.937 -4.583 0.933) 9.213 4.675 ( -0.810 -0.467 -4.865) 4.954 4.845 ( 5.096 2.942 -4.413) 7.355 6.019 ( -13.119 -7.574 3.689) 15.592 7.862 ( -30.760 -17.759 1.226) 35.540 12.279 ( 7.309 4.220 0.155) 8.441 12.403 ( 18.901 10.913 -4.011) 22.191 25.709 ( -1.752 -1.012 4.498) 4.932 26.826 ( -8.867 -5.119 -10.938) 14.982 35.596 ( 4.351 2.512 13.906) 14.786======================= Grid point 434 (76/224) =======================q-point: (-0.21 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.172 ( -26.857 -15.506 0.214) 31.013 2.592 ( -16.807 -9.704 18.723) 26.967 3.327 ( -17.311 -9.994 9.430) 22.102 4.659 ( -0.552 -0.318 -7.524) 7.551 4.976 ( 6.246 3.606 -0.686) 7.244 5.669 ( -16.988 -9.808 0.430) 19.621 7.288 ( -19.479 -11.246 0.863) 22.509 12.447 ( 7.260 4.191 0.286) 8.388 12.756 ( 12.007 6.932 -6.115) 15.153 25.658 ( -2.532 -1.462 5.258) 6.016 26.580 ( -12.816 -7.400 -8.665) 17.149 35.732 ( 8.278 4.779 21.930) 23.922======================= Grid point 435 (77/224) =======================q-point: (-0.14 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.559 ( -25.671 -14.821 7.922) 30.683 2.173 ( -19.679 -11.362 24.921) 33.725 2.816 ( -27.314 -15.770 21.764) 38.320 4.652 ( 0.022 0.013 -8.987) 8.987 5.072 ( -2.164 -1.249 2.037) 3.223 5.366 ( -4.068 -2.348 -4.989) 6.852 6.975 ( -8.749 -5.051 1.514) 10.215 12.597 ( 5.764 3.328 0.657) 6.688 12.928 ( 2.758 1.592 -8.424) 9.006 25.605 ( -1.951 -1.126 6.949) 7.305 26.248 ( -16.484 -9.517 -5.916) 19.933 36.006 ( 16.781 9.688 29.135) 34.990======================= Grid point 436 (78/224) =======================q-point: (-0.07 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( -4.076 -2.353 28.237) 28.627 1.734 ( -18.240 -10.531 30.887) 37.385 2.154 ( -29.239 -16.881 33.676) 47.686 4.666 ( 1.286 0.743 -9.189) 9.308 4.872 ( -10.090 -5.826 -6.234) 13.214 5.513 ( 10.984 6.342 -2.674) 12.962 6.877 ( -0.186 -0.107 2.645) 2.654 12.699 ( 3.114 1.798 1.039) 3.743 12.868 ( -7.436 -4.293 -6.593) 10.825 25.578 ( -0.362 -0.209 8.867) 8.876 25.847 ( -17.739 -10.242 1.041) 20.510 36.504 ( 25.571 14.764 25.422) 38.963======================= Grid point 438 (79/224) =======================q-point: ( 0.07 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( 8.982 19.230 15.525) 26.296 1.778 ( -10.693 26.822 26.314) 39.066 2.818 ( 28.228 24.972 22.975) 44.139 4.735 ( 8.670 -1.284 -7.812) 11.740 5.013 ( 2.743 11.594 -2.773) 12.232 5.348 ( -4.806 -5.404 -1.270) 7.343 6.927 ( 3.511 6.288 1.829) 7.430 12.624 ( -3.611 -4.845 0.663) 6.079 12.932 ( -0.355 -0.153 -8.652) 8.661 25.623 ( 3.240 0.457 7.650) 8.321 26.099 ( 5.530 17.920 -5.238) 19.471 36.106 ( -12.608 -20.036 29.806) 38.064======================= Grid point 439 (80/224) =======================q-point: ( 0.14 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( 10.987 20.373 8.082) 24.517 1.969 ( 1.141 27.720 14.321) 31.222 3.383 ( 15.570 10.623 7.825) 20.408 4.868 ( 6.983 -2.613 -1.529) 7.611 5.088 ( -0.982 0.636 -0.492) 1.269 5.462 ( 13.664 15.882 -0.018) 20.950 7.144 ( 11.830 12.591 0.929) 17.301 12.490 ( -5.993 -5.266 0.143) 7.979 12.821 ( -7.440 -8.550 -7.141) 13.396 25.672 ( 1.450 0.983 5.872) 6.128 26.347 ( 6.101 11.980 -9.141) 16.257 35.765 ( -10.245 -9.751 24.173) 28.007======================= Grid point 440 (81/224) =======================q-point: ( 0.21 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.121 ( 11.209 15.064 6.263) 19.793 2.318 ( 6.734 26.840 1.340) 27.704 3.577 ( 3.032 1.059 -3.498) 4.749 4.904 ( 2.550 -4.318 2.060) 5.421 5.106 ( -1.200 6.020 -2.316) 6.561 5.919 ( 18.958 12.501 5.127) 23.280 7.598 ( 23.856 18.801 1.328) 30.403 12.327 ( -7.186 -4.771 -0.222) 8.628 12.526 ( -13.915 -14.075 -5.221) 20.469 25.690 ( -0.635 1.537 4.172) 4.492 26.541 ( 5.799 7.388 -11.988) 15.229 35.555 ( -6.712 -4.534 15.612) 17.588======================= Grid point 441 (82/224) =======================q-point: ( 0.29 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.442 ( 11.953 10.248 2.492) 15.941 2.679 ( 6.359 23.026 -4.613) 24.329 3.585 ( -0.220 -1.368 -7.095) 7.229 4.898 ( 1.441 -3.648 1.518) 4.206 5.132 ( -4.366 8.120 -0.980) 9.271 6.270 ( 11.726 5.511 5.003) 13.889 8.297 ( 33.820 21.126 2.384) 39.947 12.071 ( -18.339 -17.914 -3.500) 25.874 12.180 ( -7.647 -3.346 -0.447) 8.360 25.687 ( -1.614 2.079 3.382) 4.285 26.694 ( 5.823 4.012 -14.141) 15.811 35.437 ( -3.726 -1.793 7.965) 8.974======================= Grid point 442 (83/224) =======================q-point: ( 0.36 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.724 ( 11.459 6.518 -0.784) 13.207 2.971 ( 4.719 17.278 -6.547) 19.070 3.580 ( 1.318 -0.568 -6.393) 6.552 4.878 ( -0.260 -2.628 0.537) 2.695 5.112 ( -7.903 9.062 0.260) 12.026 6.440 ( 5.001 1.198 3.113) 6.012 9.096 ( 35.816 18.344 2.512) 40.319 11.523 ( -22.479 -20.819 -2.614) 30.750 12.057 ( -5.069 -0.525 0.168) 5.099 25.684 ( -1.297 2.651 3.622) 4.672 26.820 ( 5.941 1.450 -15.116) 16.306 35.388 ( -1.129 -0.168 2.486) 2.736======================= Grid point 443 (84/224) =======================q-point: ( 0.43 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.953 ( 9.351 3.778 -2.467) 10.382 3.172 ( 3.107 9.992 -5.844) 11.985 3.620 ( 3.257 0.252 -4.149) 5.280 4.840 ( -2.193 -0.603 -1.676) 2.825 5.044 ( -10.744 9.636 1.376) 14.497 6.482 ( 0.419 -1.276 1.543) 2.046 9.781 ( 23.618 8.744 1.961) 25.260 10.972 ( -15.448 -16.544 -1.756) 22.703 11.999 ( -2.360 1.624 0.566) 2.921 25.697 ( -0.393 2.995 4.303) 5.257 26.922 ( 5.416 -0.672 -14.968) 15.932 35.390 ( 0.902 0.681 -0.120) 1.136======================= Grid point 444 (85/224) =======================q-point: (-0.50 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.099 ( 4.529 0.517 -1.411) 4.772 3.269 ( 1.007 2.793 -3.868) 4.876 3.680 ( 3.259 -0.418 -2.651) 4.222 4.795 ( -3.568 1.248 -4.824) 6.129 4.950 ( -11.519 11.033 1.825) 16.055 6.440 ( -2.823 -2.694 1.196) 4.081 9.729 ( -22.476 -17.298 1.317) 28.392 11.012 ( 24.111 5.830 -1.159) 24.833 12.009 ( 0.675 3.215 0.708) 3.361 25.724 ( 0.067 2.745 4.673) 5.420 26.983 ( 3.493 -2.691 -14.165) 14.836 35.425 ( 2.176 0.842 0.413) 2.370======================= Grid point 445 (86/224) =======================q-point: (-0.43 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.078 ( -3.396 -7.813 3.027) 9.040 3.271 ( -3.725 1.618 -2.085) 4.565 3.701 ( 0.695 -2.877 -3.608) 4.666 4.743 ( -3.664 1.492 -3.384) 5.206 4.895 ( -8.626 13.112 -2.152) 15.842 6.335 ( -5.912 -3.720 2.188) 7.319 9.024 ( -33.833 -20.931 1.644) 39.818 11.569 ( 29.106 8.278 -1.863) 30.318 12.082 ( 3.669 4.060 0.534) 5.498 25.745 ( -0.497 1.837 4.461) 4.850 26.978 ( -0.044 -4.688 -13.046) 13.863 35.476 ( 2.930 0.557 3.818) 4.845======================= Grid point 446 (87/224) =======================q-point: (-0.36 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.840 ( -11.296 -14.590 5.150) 19.157 3.135 ( -13.912 -0.215 2.063) 14.066 3.649 ( -2.297 -4.677 -3.615) 6.342 4.716 ( -1.835 2.445 -0.374) 3.080 4.906 ( -4.815 11.988 -6.257) 14.354 6.158 ( -10.332 -5.079 3.553) 12.049 8.248 ( -34.129 -17.234 1.725) 38.273 12.104 ( 24.293 5.967 -2.875) 25.179 12.211 ( 7.189 4.466 -0.013) 8.463 25.738 ( -1.795 0.707 4.092) 4.524 26.885 ( -4.634 -6.381 -11.629) 14.051 35.537 ( 3.984 0.294 9.470) 10.278======================= Grid point 447 (88/224) =======================q-point: (-0.29 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.424 ( -19.922 -15.412 3.984) 25.501 2.799 ( -19.915 -8.671 8.653) 23.381 3.520 ( -9.546 -2.493 1.972) 10.061 4.717 ( -2.214 4.316 -1.910) 5.213 4.963 ( -0.082 7.989 -4.764) 9.302 5.874 ( -16.369 -6.718 3.130) 17.969 7.581 ( -27.302 -10.293 1.177) 29.202 12.352 ( 7.810 2.859 0.118) 8.318 12.548 ( 18.915 4.100 -4.828) 19.947 25.701 ( -2.920 0.121 4.328) 5.222 26.698 ( -9.359 -7.292 -9.891) 15.446 35.628 ( 6.679 0.518 16.701) 17.994======================= Grid point 448 (89/224) =======================q-point: (-0.21 0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.888 ( -26.403 -11.728 4.409) 29.225 2.316 ( -20.342 -18.699 17.539) 32.727 3.251 ( -22.829 3.109 12.063) 26.006 4.722 ( -3.302 6.289 -5.511) 8.991 5.054 ( 3.395 3.626 0.353) 4.980 5.504 ( -17.252 -6.437 -1.590) 18.482 7.142 ( -16.555 -3.692 1.014) 16.992 12.504 ( 7.526 1.297 0.334) 7.644 12.831 ( 10.928 1.255 -7.053) 13.067 25.652 ( -3.046 0.735 5.615) 6.430 26.430 ( -13.851 -6.975 -7.984) 17.442 35.795 ( 12.872 1.101 24.616) 27.800======================= Grid point 453 (90/224) =======================q-point: ( 0.14 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.184 ( 2.978 21.607 7.160) 22.957 2.555 ( 0.384 29.822 4.017) 30.093 3.527 ( 5.346 4.418 -0.139) 6.937 4.814 ( 4.219 -2.576 1.947) 5.313 5.106 ( 6.493 1.701 -4.463) 8.061 5.799 ( 10.359 16.660 3.611) 19.947 7.481 ( 13.194 22.038 1.297) 25.719 12.376 ( -4.470 -6.343 0.032) 7.760 12.578 ( -10.060 -16.174 -5.359) 19.787 25.705 ( 1.231 2.258 4.036) 4.786 26.573 ( 0.868 10.675 -10.039) 14.680 35.613 ( -5.727 -5.862 17.274) 19.119======================= Grid point 454 (91/224) =======================q-point: ( 0.21 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.431 ( 4.770 16.013 6.206) 17.824 2.859 ( 1.964 25.945 -3.418) 26.243 3.572 ( 0.019 -1.238 -6.641) 6.755 4.841 ( 2.333 -1.843 2.416) 3.831 5.241 ( 2.553 7.795 -3.288) 8.837 6.124 ( 11.983 8.382 4.696) 15.359 8.021 ( 23.314 23.999 2.341) 33.541 12.165 ( -14.511 -19.440 -3.396) 24.495 12.254 ( -5.897 -5.757 -0.510) 8.257 25.735 ( -0.587 2.819 2.969) 4.136 26.673 ( 1.672 5.781 -11.669) 13.129 35.487 ( -4.327 -2.550 9.703) 10.925======================= Grid point 455 (92/224) =======================q-point: ( 0.29 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.661 ( 6.324 11.652 3.142) 13.625 3.103 ( 1.047 18.105 -5.391) 18.920 3.555 ( 0.399 -1.356 -7.550) 7.682 4.863 ( 1.041 0.289 0.711) 1.293 5.328 ( -3.844 12.011 -1.439) 12.693 6.344 ( 7.793 2.267 3.056) 8.672 8.706 ( 30.539 20.401 2.821) 36.834 11.653 ( -19.132 -24.279 -2.765) 31.034 12.137 ( -4.720 -1.362 0.401) 4.928 25.746 ( -1.704 3.704 2.822) 4.959 26.750 ( 3.288 1.460 -12.358) 12.871 35.415 ( -2.362 -0.661 3.409) 4.200======================= Grid point 456 (93/224) =======================q-point: ( 0.36 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.870 ( 6.731 8.034 0.500) 10.493 3.245 ( 0.074 9.202 -4.427) 10.212 3.570 ( 2.267 -0.370 -5.751) 6.193 4.879 ( -0.871 2.623 -1.974) 3.396 5.348 ( -9.367 15.161 0.029) 17.821 6.440 ( 3.089 -0.966 1.188) 3.448 9.407 ( 30.558 13.394 2.347) 33.447 11.073 ( -19.356 -24.475 -1.786) 31.255 12.067 ( -3.371 1.332 0.956) 3.749 25.755 ( -1.770 4.368 3.334) 5.773 26.816 ( 4.804 -1.881 -12.128) 13.180 35.391 ( -0.377 0.311 -0.614) 0.784======================= Grid point 457 (94/224) =======================q-point: ( 0.43 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.036 ( 4.987 4.311 -0.753) 6.635 3.292 ( -0.770 2.109 -2.240) 3.171 3.615 ( 3.371 -0.755 -3.742) 5.093 4.879 ( -3.065 3.677 -4.936) 6.876 5.314 ( -13.232 17.565 0.946) 22.011 6.442 ( -0.488 -2.545 0.227) 2.601 9.807 ( 0.549 -6.304 1.620) 6.532 10.708 ( 7.659 -8.937 -1.020) 11.814 12.049 ( -1.352 3.031 1.263) 3.551 25.771 ( -1.396 4.262 3.828) 5.896 26.872 ( 5.053 -4.218 -11.546) 13.290 35.403 ( 1.167 0.488 -1.750) 2.159======================= Grid point 459 (95/224) =======================q-point: (-0.50 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.073 ( -2.609 -3.557 2.042) 4.861 3.298 ( 0.800 1.138 -2.295) 2.683 3.652 ( 1.963 -2.344 -3.917) 4.968 4.843 ( -4.918 3.006 -5.303) 7.832 5.256 ( -14.025 18.314 0.039) 23.068 6.381 ( -3.381 -3.056 0.687) 4.609 9.354 ( -27.862 -18.810 1.723) 33.661 11.110 ( 31.209 3.665 -1.235) 31.448 12.079 ( 1.172 3.451 1.132) 3.816 25.786 ( -1.375 3.194 3.798) 5.149 26.896 ( 3.274 -5.726 -11.134) 12.941 35.434 ( 2.152 0.022 0.054) 2.153======================= Grid point 460 (96/224) =======================q-point: (-0.43 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.894 ( -9.577 -9.727 5.413) 14.684 3.297 ( -4.710 0.298 -1.524) 4.959 3.621 ( -0.840 -4.636 -6.775) 8.253 4.790 ( -3.953 2.796 -1.653) 5.117 5.201 ( -12.081 15.639 -2.839) 19.965 6.266 ( -6.954 -2.854 2.287) 7.857 8.663 ( -32.724 -14.309 2.288) 35.789 11.678 ( 30.481 3.213 -2.320) 30.737 12.154 ( 3.967 2.703 0.658) 4.846 25.782 ( -1.942 1.557 3.370) 4.189 26.862 ( -0.414 -6.457 -10.941) 12.711 35.474 ( 2.999 -0.736 4.316) 5.307======================= Grid point 461 (97/224) =======================q-point: (-0.36 0.14 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.581 ( -14.996 -11.007 6.935) 19.853 3.061 ( -18.845 -7.825 -0.451) 20.410 3.577 ( -0.684 -1.811 -5.694) 6.014 4.778 ( -1.045 3.472 1.838) 4.065 5.150 ( -9.060 10.557 -5.071) 14.807 6.080 ( -12.590 -1.837 3.916) 13.312 8.004 ( -31.965 -6.490 2.119) 32.686 12.177 ( 23.847 1.684 -3.160) 24.114 12.267 ( 8.265 0.958 -0.333) 8.326 25.751 ( -2.599 0.203 3.220) 4.143 26.753 ( -5.091 -6.211 -10.650) 13.339 35.526 ( 4.584 -1.401 10.301) 11.361======================= Grid point 469 (98/224) =======================q-point: ( 0.21 0.21 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.731 ( 0.810 14.200 5.442) 15.229 3.250 ( 0.506 12.041 -2.521) 12.313 3.554 ( -1.471 0.481 -8.670) 8.807 4.838 ( 3.122 1.577 0.011) 3.498 5.405 ( 8.724 8.685 -2.556) 12.572 6.254 ( 5.726 5.187 2.609) 8.155 8.524 ( 17.002 27.154 2.841) 32.163 11.702 ( -16.064 -26.461 -2.664) 31.069 12.176 ( -2.365 -3.119 0.622) 3.963 25.791 ( 0.505 2.705 2.508) 3.723 26.759 ( -2.104 2.882 -10.355) 10.952 35.449 ( -2.752 -1.406 4.085) 5.122======================= Grid point 470 (99/224) =======================q-point: ( 0.29 0.21 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.884 ( 2.716 10.788 3.268) 11.595 3.320 ( -0.513 3.688 -1.769) 4.122 3.551 ( -0.116 1.065 -7.806) 7.879 4.907 ( 1.616 3.831 -2.475) 4.839 5.594 ( -0.129 14.501 -1.195) 14.551 6.368 ( 4.348 0.411 0.541) 4.401 9.096 ( 22.745 19.726 2.691) 30.228 11.138 ( -18.358 -27.711 -1.693) 33.283 12.122 ( -2.104 -0.193 1.301) 2.481 25.822 ( -0.634 3.821 2.347) 4.529 26.750 ( 0.416 -1.254 -9.117) 9.212 35.407 ( -1.352 -0.264 -0.769) 1.578======================= Grid point 471 (100/224) =======================q-point: ( 0.36 0.21 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.027 ( 3.003 7.700 1.518) 8.403 3.321 ( -1.126 -0.575 0.197) 1.280 3.564 ( 1.484 -0.521 -6.147) 6.345 4.956 ( -0.972 4.322 -4.549) 6.350 5.682 ( -7.945 17.591 -0.590) 19.311 6.410 ( 1.552 -1.936 -0.962) 2.661 9.629 ( 18.730 9.785 1.935) 21.220 10.597 ( -11.553 -23.209 -0.756) 25.936 12.100 ( -1.519 1.721 1.821) 2.930 25.844 ( -1.582 4.365 2.504) 5.275 26.755 ( 3.165 -3.983 -7.860) 9.363 35.396 ( 0.042 0.174 -3.330) 3.335======================= Grid point 472 (101/224) =======================q-point: (-0.57 0.21 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.099 ( -1.829 1.254 1.742) 2.820 3.292 ( 0.195 -0.499 0.278) 0.604 3.592 ( 2.575 -1.534 -5.143) 5.953 4.951 ( -3.881 3.125 -5.400) 7.348 5.670 ( -13.075 16.358 -0.502) 20.948 6.391 ( -0.987 -2.378 -1.141) 2.816 9.606 ( -19.419 -10.964 1.655) 22.361 10.615 ( 26.923 -1.938 -0.497) 26.997 12.103 ( -0.405 2.138 1.862) 2.864 25.850 ( -2.187 3.416 2.635) 4.837 26.775 ( 4.135 -4.915 -7.631) 9.975 35.407 ( 1.033 -0.077 -3.164) 3.329======================= Grid point 473 (102/224) =======================q-point: (-0.50 0.21 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.974 ( -8.621 -5.624 4.152) 11.099 3.325 ( 1.037 1.241 -1.569) 2.253 3.594 ( -0.186 -3.178 -6.586) 7.315 4.894 ( -5.182 1.865 -3.773) 6.676 5.566 ( -14.370 10.506 -1.216) 17.842 6.337 ( -3.487 -0.806 0.254) 3.588 9.075 ( -28.683 -7.744 2.439) 29.810 11.152 ( 33.208 0.690 -1.479) 33.248 12.128 ( 1.452 1.215 1.379) 2.342 25.834 ( -2.518 1.255 2.563) 3.806 26.788 ( 2.384 -4.472 -8.686) 10.056 35.426 ( 1.703 -0.813 -0.471) 1.946======================= Grid point 484 (103/224) =======================q-point: ( 0.29 0.29 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.073 ( 1.392 8.185 3.117) 8.868 3.309 ( 0.080 -3.066 0.908) 3.198 3.562 ( -1.572 -0.419 -6.793) 6.985 4.985 ( 2.121 3.409 -4.770) 6.235 5.852 ( 6.283 10.475 -0.959) 12.252 6.370 ( 0.978 0.040 -1.845) 2.089 9.490 ( 12.819 20.611 2.003) 24.355 10.594 ( -16.251 -26.949 -0.507) 31.474 12.124 ( -0.015 0.177 2.071) 2.078 25.886 ( 1.159 2.458 1.741) 3.228 26.712 ( -2.135 -2.172 -5.828) 6.576 35.401 ( -0.610 -0.285 -3.818) 3.877======================= Grid point 485 (104/224) =======================q-point: ( 0.36 0.29 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.159 ( -1.202 5.222 2.250) 5.811 3.268 ( 0.562 -3.558 3.104) 4.755 3.548 ( 0.826 -0.762 -7.141) 7.229 5.021 ( -1.135 1.918 -5.150) 5.612 5.960 ( -4.968 8.609 -0.808) 9.972 6.374 ( 0.437 -1.271 -2.912) 3.208 9.808 ( -5.411 8.280 1.353) 9.983 10.210 ( 8.935 -14.497 0.289) 17.032 12.126 ( -0.394 0.734 2.365) 2.508 25.910 ( -1.085 1.992 1.341) 2.635 26.685 ( 1.622 -2.401 -4.404) 5.272 35.397 ( 0.150 -0.057 -4.983) 4.985======================= Grid point 633 (105/224) =======================q-point: ( 0.00 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( 0.000 0.000 31.288) 31.288 2.037 ( 0.000 0.000 31.288) 31.288 2.456 ( -0.000 0.000 40.468) 40.468 4.520 ( -0.000 -0.000 -11.892) 11.892 4.520 ( 0.000 -0.000 -11.892) 11.892 5.460 ( -0.000 -0.000 -14.132) 14.132 6.939 ( -0.000 0.000 2.082) 2.082 12.756 ( -0.000 0.000 1.213) 1.213 12.756 ( 0.000 0.000 1.213) 1.213 25.792 ( 0.000 -0.000 10.796) 10.796 25.792 ( 0.000 0.000 10.796) 10.796 37.104 ( 0.000 0.000 11.467) 11.467======================= Grid point 634 (106/224) =======================q-point: ( 0.07 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.933 ( -0.356 -0.205 30.228) 30.231 1.960 ( -5.502 -3.177 34.094) 34.681 2.900 ( 26.334 15.204 27.434) 40.954 4.565 ( 8.902 5.139 -10.611) 14.773 4.634 ( 6.009 3.469 -10.336) 12.449 5.390 ( -5.412 -3.124 -10.241) 11.997 6.926 ( 0.110 0.064 2.710) 2.713 12.709 ( -3.852 -2.224 1.045) 4.569 12.798 ( 2.159 1.246 -1.987) 3.188 25.815 ( 0.560 0.324 9.861) 9.882 25.872 ( 7.251 4.187 6.485) 10.591 36.888 ( -16.979 -9.803 16.540) 25.651======================= Grid point 635 (107/224) =======================q-point: ( 0.14 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.931 ( 3.137 1.811 27.335) 27.574 2.009 ( 6.512 3.760 24.505) 25.633 3.356 ( 11.931 6.888 7.544) 15.707 4.780 ( 6.576 3.797 -7.760) 10.857 4.914 ( 16.599 9.583 -4.405) 19.666 5.309 ( 3.765 2.174 -0.710) 4.405 7.004 ( 7.740 4.469 1.794) 9.116 12.588 ( -6.681 -3.857 0.610) 7.738 12.790 ( -3.679 -2.124 -5.122) 6.655 25.814 ( -0.682 -0.394 7.842) 7.881 26.060 ( 8.393 4.846 -0.974) 9.740 36.451 ( -19.770 -11.414 20.746) 30.847======================= Grid point 636 (108/224) =======================q-point: ( 0.21 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( 9.508 5.489 16.470) 19.794 2.199 ( 9.722 5.613 16.765) 20.177 3.473 ( 0.396 0.229 -5.893) 5.911 4.917 ( 5.222 3.015 -4.756) 7.680 5.004 ( -2.245 -1.296 -3.059) 4.010 5.762 ( 26.354 15.216 7.473) 31.336 7.312 ( 20.310 11.726 0.745) 23.464 12.419 ( -7.992 -4.614 0.168) 9.229 12.619 ( -11.438 -6.604 -5.310) 14.235 25.788 ( -1.478 -0.853 5.833) 6.077 26.229 ( 6.449 3.724 -6.936) 10.176 36.040 ( -16.162 -9.331 18.028) 25.948======================= Grid point 637 (109/224) =======================q-point: ( 0.29 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.331 ( 11.960 6.905 6.943) 15.457 2.428 ( 10.160 5.866 9.386) 15.024 3.445 ( -1.713 -0.989 -9.721) 9.920 4.960 ( -1.452 -0.838 -1.949) 2.571 5.004 ( 2.390 1.380 -1.911) 3.357 6.240 ( 14.922 8.615 5.948) 18.228 7.931 ( 33.401 19.284 1.575) 38.601 12.240 ( -7.474 -4.315 -0.022) 8.630 12.281 ( -18.208 -10.512 -4.281) 21.456 25.755 ( -1.211 -0.699 4.725) 4.928 26.357 ( 5.139 2.967 -11.384) 12.838 35.726 ( -11.630 -6.715 12.125) 18.093======================= Grid point 638 (110/224) =======================q-point: ( 0.36 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.604 ( 11.923 6.884 0.303) 13.771 2.649 ( 9.286 5.361 3.376) 11.241 3.430 ( 0.777 0.448 -9.021) 9.065 4.931 ( -1.398 -0.807 -1.795) 2.414 5.022 ( -0.758 -0.438 0.424) 0.973 6.460 ( 5.509 3.180 3.041) 7.050 8.746 ( 37.009 21.367 2.098) 42.786 11.807 ( -23.387 -13.503 -2.987) 27.170 12.093 ( -5.397 -3.116 0.113) 6.233 25.740 ( -0.054 -0.031 4.663) 4.663 26.469 ( 4.836 2.792 -14.512) 15.550 35.516 ( -6.934 -4.003 6.175) 10.111======================= Grid point 639 (111/224) =======================q-point: ( 0.43 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.845 ( 7.991 4.614 -0.862) 9.268 2.860 ( 10.475 6.048 -3.887) 12.705 3.482 ( 3.561 2.056 -7.077) 8.185 4.883 ( -3.025 -1.747 -1.697) 3.884 4.977 ( -3.044 -1.757 2.181) 4.137 6.522 ( 0.464 0.268 1.128) 1.249 9.542 ( 31.784 18.350 1.743) 36.742 11.250 ( -24.666 -14.241 -1.817) 28.540 12.003 ( -2.489 -1.437 0.378) 2.899 25.753 ( 1.154 0.666 5.066) 5.239 26.576 ( 4.564 2.635 -16.407) 17.232 35.412 ( -2.224 -1.284 1.881) 3.183======================= Grid point 640 (112/224) =======================q-point: (-0.50 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.008 ( 6.362 3.673 -2.984) 7.929 3.067 ( 7.551 4.360 -5.941) 10.551 3.569 ( 3.476 2.007 -6.324) 7.490 4.793 ( -4.694 -2.710 -1.491) 5.622 4.894 ( -4.054 -2.341 3.320) 5.739 6.501 ( -2.015 -1.163 0.684) 2.425 9.972 ( -3.429 -1.980 1.823) 4.359 10.895 ( 2.914 1.682 -1.542) 3.701 11.981 ( 0.547 0.316 0.482) 0.795 25.786 ( 1.534 0.886 5.191) 5.485 26.668 ( 3.320 1.917 -17.249) 17.670 35.411 ( 1.998 1.154 0.241) 2.320======================= Grid point 642 (113/224) =======================q-point: (-0.43 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.125 ( 3.772 2.178 -2.590) 5.068 3.178 ( 1.330 0.768 -5.076) 5.303 3.613 ( 0.207 0.120 -8.373) 8.376 4.697 ( -3.007 -1.736 -1.091) 3.639 4.800 ( -4.229 -2.442 3.481) 5.997 6.437 ( -3.628 -2.095 1.824) 4.570 9.462 ( -32.570 -18.804 2.236) 37.675 11.310 ( 24.854 14.350 -1.971) 28.767 12.026 ( 3.360 1.940 0.300) 3.891 25.814 ( 0.823 0.475 4.779) 4.873 26.717 ( 0.777 0.449 -17.054) 17.077 35.496 ( 5.286 3.052 1.642) 6.321======================= Grid point 643 (114/224) =======================q-point: (-0.36 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.074 ( -11.133 -6.428 -2.785) 13.154 3.167 ( -0.313 -0.181 0.664) 0.756 3.605 ( -0.226 -0.131 -9.136) 9.140 4.681 ( 1.645 0.950 -1.521) 2.433 4.705 ( -4.208 -2.429 1.991) 5.251 6.327 ( -6.537 -3.774 3.984) 8.535 8.670 ( -35.985 -20.776 2.474) 41.626 11.861 ( 22.867 13.202 -3.004) 26.575 12.130 ( 5.744 3.316 -0.013) 6.632 25.819 ( -0.436 -0.252 4.286) 4.316 26.696 ( -2.636 -1.522 -15.542) 15.838 35.644 ( 7.786 4.495 5.788) 10.692======================= Grid point 644 (115/224) =======================q-point: (-0.29 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.707 ( -19.927 -11.505 -0.394) 23.013 3.102 ( -5.558 -3.209 6.669) 9.256 3.591 ( -1.840 -1.062 -3.554) 4.141 4.610 ( -4.090 -2.362 -1.492) 4.953 4.761 ( 5.124 2.958 -3.610) 6.931 6.116 ( -12.826 -7.405 6.088) 16.013 7.891 ( -31.512 -18.193 1.739) 36.428 12.279 ( 7.309 4.220 -0.161) 8.441 12.322 ( 17.566 10.142 -4.263) 20.727 25.797 ( -1.301 -0.751 4.506) 4.750 26.596 ( -6.172 -3.563 -12.424) 14.323 35.848 ( 10.337 5.968 11.733) 16.737======================= Grid point 645 (116/224) =======================q-point: (-0.21 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.231 ( -20.906 -12.070 6.558) 25.015 2.916 ( -10.805 -6.238 14.312) 18.986 3.489 ( -7.798 -4.502 6.088) 10.870 4.524 ( -3.330 -1.923 -6.086) 7.199 4.901 ( 6.894 3.980 -6.476) 10.262 5.731 ( -20.554 -11.867 5.852) 24.445 7.306 ( -19.463 -11.237 0.922) 22.493 12.450 ( 7.544 4.355 0.044) 8.711 12.643 ( 10.666 6.158 -5.383) 13.441 25.768 ( -1.137 -0.656 5.894) 6.038 26.421 ( -9.286 -5.361 -7.696) 13.199 36.120 ( 13.924 8.039 17.746) 23.946======================= Grid point 646 (117/224) =======================q-point: (-0.14 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( -12.325 -7.116 19.760) 24.352 2.627 ( -14.259 -8.233 21.807) 27.325 3.218 ( -16.265 -9.390 18.980) 26.701 4.468 ( -1.514 -0.874 -9.963) 10.116 4.992 ( -4.617 -2.666 -9.734) 11.099 5.325 ( -7.953 -4.592 0.524) 9.198 7.007 ( -7.666 -4.426 1.774) 9.028 12.608 ( 6.181 3.568 0.525) 7.156 12.797 ( 2.946 1.701 -5.259) 6.264 25.753 ( -0.094 -0.054 8.099) 8.099 26.184 ( -11.404 -6.584 -1.397) 13.242 36.483 ( 18.003 10.394 20.611) 29.274======================= Grid point 647 (118/224) =======================q-point: (-0.07 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.759 ( 6.716 3.878 32.129) 33.051 2.300 ( -13.886 -8.017 27.857) 32.142 2.786 ( -20.282 -11.710 31.826) 39.514 4.462 ( 1.119 0.646 -11.914) 11.984 4.714 ( -12.725 -7.347 -10.084) 17.822 5.386 ( 5.833 3.368 -10.192) 12.217 6.927 ( -0.217 -0.125 2.653) 2.664 12.719 ( 3.406 1.966 1.005) 4.059 12.794 ( -2.316 -1.337 -2.026) 3.355 25.764 ( 1.010 0.583 10.086) 10.153 25.931 ( -9.921 -5.728 6.265) 13.057 36.893 ( 16.365 9.448 16.514) 25.096======================= Grid point 649 (119/224) =======================q-point: ( 0.07 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( 5.751 3.270 25.640) 26.479 2.296 ( -13.066 19.970 26.790) 35.878 3.209 ( 15.721 14.416 16.801) 27.153 4.573 ( 12.821 0.687 -8.636) 15.474 4.903 ( 4.070 15.916 -8.064) 18.301 5.304 ( -1.196 -2.298 -3.581) 4.419 6.966 ( 2.843 5.140 2.190) 6.269 12.637 ( -3.909 -5.226 0.707) 6.565 12.806 ( -0.979 -1.484 -4.689) 5.015 25.780 ( 2.231 -1.497 8.381) 8.801 26.066 ( 1.831 12.226 0.949) 12.399 36.583 ( -12.009 -18.846 20.308) 30.196======================= Grid point 650 (120/224) =======================q-point: ( 0.14 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.987 ( 8.348 10.594 16.080) 20.988 2.330 ( -6.209 20.484 21.198) 30.125 3.450 ( 3.694 2.642 -0.942) 4.638 4.811 ( 10.747 1.745 -4.331) 11.718 5.020 ( -0.122 -1.082 -6.080) 6.176 5.528 ( 18.344 19.155 6.068) 27.207 7.163 ( 11.359 12.351 1.035) 16.812 12.495 ( -6.341 -5.526 0.303) 8.416 12.698 ( -6.729 -7.780 -5.518) 11.673 25.790 ( 0.349 -1.025 6.215) 6.309 26.213 ( 2.615 9.274 -4.800) 10.765 36.190 ( -14.112 -14.051 19.501) 27.872======================= Grid point 651 (121/224) =======================q-point: ( 0.21 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.251 ( 8.609 12.787 8.308) 17.511 2.472 ( -0.415 18.958 13.032) 23.009 3.458 ( -1.337 -1.724 -8.658) 8.928 4.919 ( 2.229 -2.438 -0.813) 3.401 5.035 ( 1.380 4.927 -4.684) 6.937 6.041 ( 19.077 12.120 7.057) 23.678 7.623 ( 24.518 19.788 1.276) 31.533 12.325 ( -7.493 -4.955 -0.046) 8.983 12.428 ( -12.767 -12.884 -4.692) 18.735 25.776 ( -1.190 0.098 4.627) 4.779 26.333 ( 2.672 6.224 -9.292) 11.498 35.850 ( -12.035 -9.657 14.456) 21.144======================= Grid point 652 (122/224) =======================q-point: ( 0.29 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.512 ( 8.172 10.798 4.204) 14.180 2.670 ( 2.344 17.507 4.177) 18.151 3.421 ( -0.214 -1.390 -9.615) 9.718 4.909 ( 0.492 -2.769 -0.469) 2.851 5.100 ( -1.859 7.418 -2.175) 7.950 6.361 ( 10.019 3.775 4.196) 11.499 8.342 ( 34.110 21.756 2.204) 40.518 12.002 ( -17.991 -17.521 -3.476) 25.353 12.176 ( -6.951 -2.509 0.032) 7.390 25.761 ( -1.307 1.348 4.128) 4.535 26.432 ( 3.207 4.289 -12.515) 13.613 35.597 ( -8.468 -6.262 8.298) 13.408======================= Grid point 653 (123/224) =======================q-point: ( 0.36 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.736 ( 7.641 7.456 1.661) 10.804 2.880 ( 3.154 15.318 -2.473) 15.834 3.440 ( 2.917 0.516 -7.882) 8.420 4.880 ( -1.036 -2.808 -0.414) 3.022 5.110 ( -5.936 8.414 -0.401) 10.305 6.486 ( 3.661 -0.408 1.659) 4.040 9.141 ( 35.334 18.317 2.089) 39.854 11.475 ( -21.635 -20.078 -2.292) 29.605 12.063 ( -4.933 0.065 0.444) 4.954 25.763 ( -0.481 2.337 4.453) 5.052 26.529 ( 3.952 3.021 -14.552) 15.379 35.443 ( -4.111 -3.449 3.076) 6.185======================= Grid point 654 (124/224) =======================q-point: ( 0.43 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.918 ( 6.799 4.758 -1.248) 8.392 3.065 ( 3.000 11.073 -5.071) 12.543 3.518 ( 4.500 1.496 -6.082) 7.712 4.815 ( -3.186 -2.851 -0.870) 4.363 5.069 ( -9.135 9.462 1.124) 13.200 6.500 ( 0.127 -2.295 0.400) 2.333 9.817 ( 23.326 8.638 1.689) 24.931 10.941 ( -15.134 -16.068 -1.420) 22.119 12.012 ( -2.440 2.207 0.720) 3.367 25.787 ( 0.279 2.648 4.846) 5.529 26.621 ( 3.968 1.688 -15.641) 16.225 35.390 ( 0.408 -1.133 0.057) 1.205======================= Grid point 655 (125/224) =======================q-point: (-0.50 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.057 ( 5.246 2.218 -2.870) 6.378 3.184 ( 1.317 5.017 -4.885) 7.125 3.593 ( 2.440 0.256 -6.142) 6.614 4.728 ( -3.949 -1.504 -1.794) 4.591 4.993 ( -11.061 10.443 2.425) 15.404 6.459 ( -1.771 -2.940 0.748) 3.512 9.761 ( -22.348 -17.124 2.008) 28.226 10.986 ( 23.779 5.877 -1.558) 24.544 12.023 ( 0.306 3.614 0.683) 3.690 25.817 ( 0.237 2.108 4.732) 5.186 26.687 ( 2.615 -0.122 -15.977) 16.190 35.429 ( 4.381 0.520 -0.053) 4.412======================= Grid point 656 (126/224) =======================q-point: (-0.43 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.097 ( -1.545 -4.771 -0.829) 5.083 3.213 ( -0.952 2.278 -3.977) 4.681 3.590 ( -0.824 -2.969 -7.811) 8.396 4.678 ( -1.373 1.442 -2.212) 2.976 4.905 ( -11.576 11.126 2.374) 16.230 6.382 ( -3.969 -3.417 2.489) 5.798 9.065 ( -33.646 -20.506 2.531) 39.483 11.527 ( 28.131 7.858 -2.371) 29.304 12.091 ( 3.164 4.236 0.353) 5.299 25.830 ( -0.571 1.009 4.203) 4.360 26.699 ( -0.029 -2.294 -15.405) 15.575 35.541 ( 7.515 1.460 2.791) 8.148======================= Grid point 657 (127/224) =======================q-point: (-0.36 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.882 ( -13.403 -11.300 0.101) 17.531 3.180 ( -5.754 -0.079 1.700) 6.000 3.545 ( 1.480 -5.861 -7.148) 9.361 4.704 ( 0.355 3.722 -1.716) 4.114 4.826 ( -9.741 11.014 -0.684) 14.719 6.241 ( -8.672 -4.678 4.840) 10.977 8.288 ( -34.789 -17.064 2.422) 38.824 12.042 ( 23.862 5.726 -3.444) 24.780 12.211 ( 6.048 4.211 -0.094) 7.370 25.817 ( -1.439 0.026 3.937) 4.191 26.638 ( -3.341 -4.341 -13.524) 14.591 35.709 ( 10.276 1.927 7.956) 13.138======================= Grid point 658 (128/224) =======================q-point: (-0.29 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.473 ( -20.149 -11.299 2.970) 23.291 3.001 ( -9.985 -8.852 10.505) 16.983 3.515 ( 0.019 -4.551 -2.951) 5.424 4.687 ( -8.920 8.202 -1.445) 12.204 4.855 ( 2.592 6.473 -5.588) 8.936 5.969 ( -17.397 -6.725 6.503) 19.753 7.606 ( -28.241 -10.279 1.402) 30.086 12.351 ( 8.216 2.925 -0.184) 8.723 12.454 ( 17.096 3.527 -4.661) 18.067 25.789 ( -1.602 -0.145 4.631) 4.903 26.502 ( -6.690 -5.732 -10.094) 13.398 35.931 ( 13.690 2.220 14.189) 19.841======================= Grid point 659 (129/224) =======================q-point: (-0.21 0.07 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.037 ( -18.686 -6.839 11.984) 23.229 2.684 ( -11.626 -17.359 19.182) 28.363 3.425 ( -8.402 -0.452 5.225) 9.904 4.614 ( -9.255 9.473 -5.335) 14.277 4.980 ( 4.644 3.457 -7.636) 9.583 5.540 ( -22.767 -6.494 5.020) 24.202 7.163 ( -16.118 -3.553 1.104) 16.542 12.510 ( 7.920 1.351 0.245) 8.038 12.708 ( 9.774 0.975 -5.581) 11.297 25.769 ( -0.880 0.821 6.365) 6.478 26.304 ( -9.733 -6.047 -5.211) 12.587 36.223 ( 18.436 1.991 19.377) 26.820======================= Grid point 664 (130/224) =======================q-point: ( 0.14 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.299 ( 4.229 19.166 6.456) 20.662 2.745 ( -6.139 20.867 13.654) 25.682 3.465 ( -1.473 -0.861 -6.299) 6.526 4.836 ( 6.397 -0.495 -0.256) 6.421 4.993 ( 7.343 0.861 -6.468) 9.823 5.905 ( 11.909 17.191 7.023) 22.060 7.507 ( 13.682 22.930 1.349) 26.736 12.377 ( -4.625 -6.511 0.039) 7.987 12.477 ( -9.360 -14.718 -4.956) 18.133 25.788 ( 0.311 0.792 4.438) 4.519 26.392 ( -0.723 8.588 -8.493) 12.100 35.930 ( -9.621 -12.149 15.116) 21.648======================= Grid point 665 (131/224) =======================q-point: ( 0.21 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( 3.897 15.269 4.536) 16.398 2.878 ( -2.869 21.073 5.657) 22.007 3.413 ( -1.350 -2.610 -9.657) 10.094 4.864 ( 1.887 -2.745 -0.434) 3.359 5.171 ( 4.642 8.708 -3.488) 10.466 6.221 ( 10.835 6.395 5.086) 13.570 8.067 ( 23.808 24.967 2.417) 34.583 12.094 ( -14.512 -19.693 -3.773) 24.751 12.251 ( -5.072 -3.954 0.067) 6.431 25.797 ( -0.706 1.861 3.329) 3.879 26.454 ( -0.014 5.880 -10.637) 12.154 35.673 ( -8.599 -8.304 9.270) 15.127======================= Grid point 666 (132/224) =======================q-point: ( 0.29 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.732 ( 3.830 11.373 3.579) 12.523 3.037 ( -1.509 17.777 -0.887) 17.863 3.396 ( 1.813 -0.963 -8.646) 8.887 4.865 ( 0.584 -1.538 -0.621) 1.758 5.294 ( -2.277 12.356 -1.850) 12.699 6.395 ( 6.363 -0.013 2.102) 6.701 8.759 ( 30.180 20.613 2.653) 36.644 11.599 ( -18.398 -23.308 -2.668) 29.814 12.147 ( -4.513 -0.560 0.649) 4.593 25.805 ( -0.971 3.029 3.241) 4.541 26.513 ( 1.518 3.720 -11.681) 12.352 35.484 ( -5.682 -5.315 3.615) 8.579======================= Grid point 667 (133/224) =======================q-point: ( 0.36 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.893 ( 3.744 8.389 1.562) 9.318 3.163 ( -0.805 11.778 -3.682) 12.366 3.452 ( 4.360 0.697 -6.255) 7.656 4.847 ( -1.824 -0.250 -1.478) 2.360 5.341 ( -7.773 14.924 -0.651) 16.839 6.452 ( 2.492 -2.871 0.036) 3.801 9.450 ( 29.855 13.203 2.045) 32.708 11.041 ( -18.767 -23.573 -1.502) 30.169 12.088 ( -3.357 2.209 1.176) 4.188 25.824 ( -0.716 3.611 3.667) 5.196 26.578 ( 2.799 1.839 -12.070) 12.526 35.380 ( -1.718 -2.956 -0.468) 3.451======================= Grid point 668 (134/224) =======================q-point: ( 0.43 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.021 ( 3.129 5.491 -0.906) 6.385 3.233 ( -1.047 5.207 -3.672) 6.457 3.536 ( 4.356 0.064 -4.397) 6.189 4.800 ( -4.086 1.232 -3.076) 5.260 5.328 ( -11.774 16.423 0.468) 20.213 6.439 ( 0.211 -3.744 -0.530) 3.787 9.841 ( 0.380 -6.375 1.827) 6.643 10.688 ( 7.586 -8.320 -1.054) 11.308 12.075 ( -1.721 3.742 1.382) 4.345 25.847 ( -0.642 3.207 3.899) 5.089 26.637 ( 2.841 -0.142 -12.340) 12.664 35.366 ( 2.382 -1.306 -2.004) 3.376======================= Grid point 670 (135/224) =======================q-point: (-0.50 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.086 ( -0.337 -0.014 -0.694) 0.772 3.238 ( -0.774 1.262 -4.064) 4.325 3.571 ( 0.426 -2.724 -4.383) 5.179 4.748 ( -3.856 2.978 -3.921) 6.254 5.268 ( -14.083 16.311 1.005) 21.573 6.393 ( -1.424 -3.524 0.510) 3.835 9.394 ( -27.388 -18.240 2.389) 32.993 11.082 ( 30.240 3.527 -1.612) 30.488 12.102 ( 0.479 3.865 1.131) 4.055 25.859 ( -1.095 1.939 3.637) 4.265 26.662 ( 1.349 -2.265 -12.609) 12.881 35.429 ( 5.918 -0.502 -0.601) 5.970======================= Grid point 671 (136/224) =======================q-point: (-0.43 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.966 ( -8.538 -7.827 1.905) 11.738 3.255 ( -1.113 1.647 -3.641) 4.149 3.489 ( -3.137 -6.983 -5.982) 9.715 4.742 ( -0.956 4.286 -2.906) 5.266 5.174 ( -14.396 14.179 0.037) 20.206 6.316 ( -4.457 -2.783 2.682) 5.899 8.714 ( -32.786 -13.785 2.896) 35.683 11.629 ( 29.316 2.876 -2.686) 29.579 12.166 ( 3.220 2.849 0.591) 4.340 25.846 ( -1.715 0.457 3.223) 3.680 26.632 ( -1.248 -4.157 -12.416) 13.153 35.551 ( 8.827 -0.480 3.422) 9.479======================= Grid point 672 (137/224) =======================q-point: (-0.36 0.14 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.673 ( -15.303 -9.282 2.924) 18.135 3.108 ( -12.410 -8.476 4.943) 15.820 3.436 ( 3.244 -3.428 -8.741) 9.933 4.790 ( 1.024 4.426 -1.236) 4.708 5.065 ( -12.423 10.819 -2.829) 16.715 6.171 ( -10.806 -1.365 5.232) 12.083 8.049 ( -33.001 -6.277 2.485) 33.684 12.108 ( 24.154 1.298 -3.746) 24.477 12.265 ( 6.205 1.027 0.006) 6.290 25.815 ( -1.774 -0.399 3.348) 3.810 26.539 ( -4.230 -5.235 -11.131) 13.007 35.717 ( 11.720 -1.031 9.134) 14.894======================= Grid point 680 (138/224) =======================q-point: ( 0.21 0.21 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.821 ( 0.231 13.163 3.453) 13.611 3.227 ( -1.277 11.624 0.326) 11.699 3.377 ( -1.361 0.875 -9.212) 9.353 4.821 ( 3.009 -1.441 -1.867) 3.823 5.361 ( 9.364 10.210 -1.738) 13.963 6.305 ( 4.337 2.638 2.532) 5.673 8.582 ( 17.156 27.261 3.043) 32.354 11.649 ( -15.535 -25.305 -2.813) 29.826 12.190 ( -1.997 -2.366 0.732) 3.181 25.841 ( 0.160 2.459 2.600) 3.583 26.553 ( -1.597 4.067 -10.556) 11.425 35.526 ( -6.044 -6.701 3.683) 9.746======================= Grid point 681 (139/224) =======================q-point: ( 0.29 0.21 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.947 ( 1.120 10.265 2.776) 10.693 3.284 ( -1.006 5.483 -2.317) 6.037 3.406 ( 1.260 3.052 -6.235) 7.055 4.856 ( 1.306 0.703 -2.851) 3.213 5.568 ( 0.438 14.866 -1.299) 14.929 6.372 ( 3.289 -2.046 -0.185) 3.878 9.149 ( 22.183 19.373 2.643) 29.570 11.106 ( -17.745 -26.573 -1.632) 31.995 12.150 ( -1.823 0.695 1.491) 2.456 25.869 ( -0.218 3.164 2.405) 3.980 26.571 ( 0.180 2.089 -9.091) 9.330 35.390 ( -3.506 -4.207 -0.937) 5.556======================= Grid point 682 (140/224) =======================q-point: ( 0.36 0.21 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.055 ( 0.935 7.867 1.072) 7.995 3.308 ( -1.933 3.313 -1.952) 4.304 3.459 ( 3.657 -0.439 -3.867) 5.341 4.870 ( -1.608 2.213 -4.282) 5.081 5.668 ( -7.188 17.153 -0.896) 18.620 6.383 ( 1.727 -3.942 -1.742) 4.643 9.666 ( 18.204 9.384 1.866) 20.565 10.584 ( -11.288 -22.160 -0.575) 24.876 12.137 ( -1.610 2.479 2.009) 3.574 25.893 ( -0.699 3.130 2.474) 4.051 26.598 ( 1.504 0.273 -8.016) 8.160 35.328 ( -0.056 -2.302 -3.615) 4.286======================= Grid point 683 (141/224) =======================q-point: (-0.57 0.21 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.117 ( -1.247 3.555 0.051) 3.768 3.277 ( -2.822 0.519 -2.267) 3.657 3.513 ( 3.349 -2.338 -2.416) 4.745 4.846 ( -3.739 2.850 -5.187) 7.001 5.660 ( -12.550 15.432 -0.518) 19.897 6.364 ( 0.654 -3.582 -1.624) 3.987 9.642 ( -18.871 -10.673 2.011) 21.773 10.604 ( 26.005 -1.683 -0.647) 26.067 12.141 ( -0.981 2.592 1.997) 3.416 25.902 ( -1.400 2.049 2.510) 3.529 26.619 ( 1.355 -1.390 -8.196) 8.423 35.340 ( 3.378 -1.245 -3.645) 5.123======================= Grid point 684 (142/224) =======================q-point: (-0.50 0.21 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.038 ( -7.219 -4.416 2.185) 8.740 3.272 ( 0.193 2.355 -4.590) 5.163 3.488 ( -2.637 -5.391 -3.467) 6.930 4.815 ( -2.902 3.211 -4.139) 5.988 5.547 ( -14.866 9.519 -0.658) 17.665 6.340 ( -0.816 -1.105 0.043) 1.374 9.126 ( -28.119 -7.336 2.784) 29.193 11.121 ( 31.951 0.551 -1.666) 31.999 12.156 ( 0.571 1.360 1.472) 2.084 25.883 ( -2.096 0.345 2.455) 3.247 26.609 ( -0.294 -2.739 -9.398) 9.793 35.412 ( 6.290 -1.149 -0.995) 6.471======================= Grid point 695 (143/224) =======================q-point: ( 0.29 0.29 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.122 ( 0.849 7.059 1.613) 7.290 3.310 ( 3.078 -0.025 -2.134) 3.746 3.455 ( -3.237 0.084 -2.523) 4.106 4.887 ( 2.057 1.966 -5.306) 6.021 5.833 ( 6.241 10.819 -0.973) 12.528 6.329 ( -0.128 -1.994 -2.410) 3.131 9.531 ( 12.392 19.795 2.117) 23.449 10.584 ( -15.642 -25.776 -0.477) 30.155 12.166 ( 0.308 0.757 2.246) 2.390 25.920 ( 0.715 1.839 1.701) 2.605 26.595 ( -0.620 0.448 -6.099) 6.146 35.322 ( -1.998 -2.592 -4.258) 5.371======================= Grid point 696 (144/224) =======================q-point: ( 0.36 0.29 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.183 ( -1.150 4.147 0.246) 4.310 3.334 ( -2.525 0.816 1.244) 2.930 3.424 ( 3.237 -2.696 -3.225) 5.306 4.912 ( -1.136 1.555 -5.991) 6.293 5.945 ( -5.141 9.068 -0.715) 10.449 6.310 ( 1.317 -2.875 -3.632) 4.816 9.836 ( -5.144 7.747 1.453) 9.412 10.217 ( 8.504 -13.667 0.375) 16.101 12.174 ( -0.559 1.026 2.551) 2.806 25.937 ( -0.590 1.182 1.369) 1.903 26.595 ( 0.426 -0.338 -4.699) 4.730 35.294 ( 0.709 -0.999 -5.472) 5.608======================= Grid point 844 (145/224) =======================q-point: ( 0.00 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.586 ( 0.000 -0.000 25.600) 25.600 2.586 ( 0.000 0.000 25.600) 25.600 3.193 ( 0.000 -0.000 36.045) 36.045 4.269 ( 0.000 0.000 -13.841) 13.841 4.269 ( 0.000 0.000 -13.841) 13.841 5.135 ( 0.000 0.000 -19.615) 19.615 6.979 ( -0.000 0.000 1.927) 1.927 12.777 ( -0.000 0.000 0.888) 0.888 12.777 ( 0.000 -0.000 0.888) 0.888 25.979 ( 0.000 0.000 8.221) 8.221 25.979 ( 0.000 -0.000 8.221) 8.221 37.302 ( 0.000 0.000 8.714) 8.714======================= Grid point 845 (146/224) =======================q-point: ( 0.07 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.477 ( -2.460 -1.420 26.097) 26.252 2.569 ( -5.201 -3.003 28.542) 29.167 3.344 ( 7.157 4.132 17.447) 19.305 4.397 ( 16.875 9.743 -5.068) 20.134 4.408 ( 7.757 4.479 -12.948) 15.744 5.132 ( 0.356 0.206 -16.315) 16.320 6.975 ( 0.305 0.176 2.246) 2.273 12.728 ( -4.062 -2.345 0.850) 4.767 12.776 ( -0.674 -0.389 -0.577) 0.969 25.982 ( -0.817 -0.472 7.092) 7.155 26.003 ( 2.714 1.567 6.518) 7.233 37.147 ( -12.965 -7.485 10.500) 18.286======================= Grid point 846 (147/224) =======================q-point: ( 0.14 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.466 ( -2.942 -1.699 27.210) 27.421 2.470 ( 1.645 0.950 23.026) 23.105 3.390 ( -2.048 -1.183 -3.630) 4.332 4.603 ( 9.074 5.239 -10.453) 14.800 4.847 ( 12.196 7.041 -3.000) 14.399 5.282 ( 20.008 11.552 -1.451) 23.149 7.039 ( 6.469 3.735 1.663) 7.653 12.600 ( -7.003 -4.043 0.629) 8.111 12.718 ( -4.971 -2.870 -2.576) 6.291 25.945 ( -2.306 -1.331 5.476) 6.089 26.077 ( 3.345 1.931 2.167) 4.429 36.770 ( -19.076 -11.014 12.701) 25.427======================= Grid point 847 (148/224) =======================q-point: ( 0.21 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.450 ( 1.557 0.899 20.833) 20.910 2.537 ( 3.950 2.281 17.840) 18.414 3.311 ( -3.892 -2.247 -10.391) 11.322 4.799 ( 7.836 4.524 -7.389) 11.682 4.923 ( -0.270 -0.156 -5.098) 5.108 5.901 ( 26.430 15.259 6.284) 31.159 7.325 ( 20.133 11.624 0.546) 23.255 12.424 ( -8.218 -4.745 0.399) 9.498 12.537 ( -11.179 -6.454 -3.162) 13.290 25.887 ( -2.534 -1.463 4.280) 5.185 26.142 ( 2.365 1.365 -2.240) 3.532 36.331 ( -19.063 -11.006 12.061) 25.100======================= Grid point 848 (149/224) =======================q-point: ( 0.29 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.528 ( 5.047 2.914 13.029) 14.273 2.637 ( 4.715 2.722 11.998) 13.176 3.246 ( -1.332 -0.769 -10.540) 10.652 4.909 ( -0.690 -0.399 -3.265) 3.361 4.943 ( 4.699 2.713 -4.455) 7.020 6.334 ( 12.065 6.966 3.593) 14.387 7.956 ( 34.120 19.699 0.932) 39.409 12.213 ( -17.338 -10.010 -2.645) 20.194 12.243 ( -7.473 -4.315 0.321) 8.635 25.840 ( -1.420 -0.820 3.944) 4.271 26.189 ( 2.008 1.159 -5.902) 6.341 35.932 ( -15.848 -9.150 9.077) 20.427======================= Grid point 849 (150/224) =======================q-point: ( 0.36 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.665 ( 6.704 3.871 5.805) 9.676 2.745 ( 4.728 2.729 6.367) 8.387 3.263 ( 2.796 1.614 -7.941) 8.572 4.890 ( -1.135 -0.655 -2.518) 2.839 5.008 ( 1.151 0.664 -1.885) 2.306 6.499 ( 3.549 2.049 0.920) 4.200 8.777 ( 36.868 21.286 1.055) 42.585 11.761 ( -22.385 -12.924 -1.688) 25.903 12.098 ( -5.237 -3.023 0.407) 6.060 25.827 ( 0.217 0.125 4.194) 4.201 26.240 ( 2.547 1.471 -8.884) 9.358 35.627 ( -10.835 -6.256 5.290) 13.584======================= Grid point 850 (151/224) =======================q-point: ( 0.43 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.819 ( 6.725 3.882 -0.356) 7.773 2.851 ( 4.685 2.705 1.458) 5.602 3.358 ( 4.973 2.871 -5.376) 7.866 4.850 ( -2.556 -1.476 -1.908) 3.515 5.002 ( -1.469 -0.848 0.402) 1.744 6.529 ( -0.270 -0.156 -0.258) 0.405 9.567 ( 31.538 18.209 0.746) 36.425 11.224 ( -23.987 -13.849 -0.780) 27.709 12.011 ( -2.389 -1.379 0.487) 2.801 25.846 ( 1.272 0.735 4.352) 4.594 26.304 ( 3.001 1.733 -11.350) 11.867 35.450 ( -4.737 -2.735 1.967) 5.812======================= Grid point 851 (152/224) =======================q-point: (-0.50 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.957 ( 4.688 2.707 -2.226) 5.853 2.962 ( 5.765 3.329 -4.897) 8.265 3.452 ( 2.404 1.388 -5.351) 6.028 4.777 ( -3.559 -2.055 -0.366) 4.126 4.951 ( -2.904 -1.677 2.451) 4.153 6.507 ( -1.444 -0.834 0.006) 1.667 10.004 ( -2.596 -1.499 1.469) 3.338 10.869 ( 2.291 1.322 -1.129) 2.876 11.989 ( 0.424 0.245 0.370) 0.614 25.875 ( 1.163 0.672 3.949) 4.171 26.368 ( 2.521 1.456 -13.240) 13.557 35.415 ( 1.563 0.903 0.100) 1.808======================= Grid point 853 (153/224) =======================q-point: (-0.43 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( 4.080 2.355 -4.202) 6.313 3.068 ( 3.010 1.738 -6.382) 7.267 3.440 ( -3.290 -1.900 -8.571) 9.376 4.710 ( -1.933 -1.116 1.970) 2.977 4.874 ( -3.924 -2.266 4.020) 6.058 6.469 ( -2.029 -1.171 1.454) 2.757 9.507 ( -32.119 -18.544 2.369) 37.163 11.272 ( 24.200 13.972 -1.950) 28.012 12.029 ( 3.064 1.769 0.037) 3.539 25.892 ( 0.225 0.130 3.142) 3.152 26.410 ( 1.062 0.613 -14.128) 14.181 35.515 ( 7.124 4.113 0.347) 8.233======================= Grid point 854 (154/224) =======================q-point: (-0.36 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.022 ( -8.753 -5.053 -2.487) 10.408 3.132 ( 2.281 1.317 -4.082) 4.858 3.385 ( 0.707 0.408 -12.924) 12.950 4.697 ( 0.634 0.366 2.662) 2.761 4.770 ( -5.403 -3.119 4.537) 7.714 6.401 ( -4.454 -2.572 3.605) 6.281 8.720 ( -36.184 -20.891 2.556) 41.860 11.805 ( 22.024 12.715 -2.698) 25.574 12.126 ( 5.503 3.177 -0.318) 6.363 25.887 ( -0.595 -0.343 2.627) 2.715 26.413 ( -0.855 -0.494 -13.384) 13.421 35.728 ( 11.484 6.630 2.777) 13.548======================= Grid point 855 (155/224) =======================q-point: (-0.29 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.730 ( -14.861 -8.580 2.983) 17.418 3.154 ( -0.536 -0.309 -1.384) 1.516 3.450 ( 3.733 2.155 -11.003) 11.818 4.627 ( -7.227 -4.172 3.180) 8.930 4.729 ( 2.055 1.186 0.440) 2.413 6.236 ( -11.091 -6.404 6.015) 14.149 7.925 ( -32.610 -18.827 1.708) 37.693 12.247 ( 16.788 9.693 -3.396) 19.680 12.273 ( 7.339 4.237 -0.440) 8.485 25.872 ( -0.493 -0.285 3.100) 3.152 26.372 ( -2.761 -1.594 -10.620) 11.088 36.027 ( 14.824 8.559 6.680) 18.374======================= Grid point 856 (156/224) =======================q-point: (-0.21 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.419 ( -11.438 -6.604 12.585) 18.243 3.103 ( -4.006 -2.313 4.479) 6.439 3.515 ( 1.382 0.798 -4.198) 4.491 4.452 ( -7.811 -4.510 -0.803) 9.055 4.783 ( 2.379 1.373 -4.476) 5.252 5.860 ( -22.159 -12.793 6.734) 26.458 7.322 ( -19.505 -11.261 0.693) 22.533 12.448 ( 7.868 4.543 -0.219) 9.088 12.556 ( 10.488 6.055 -3.630) 12.642 25.872 ( 0.549 0.317 4.669) 4.712 26.289 ( -4.495 -2.595 -6.015) 7.945 36.392 ( 17.315 9.997 10.495) 22.581======================= Grid point 857 (157/224) =======================q-point: (-0.14 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.261 ( -1.785 -1.030 23.649) 23.739 2.971 ( -7.577 -4.375 12.973) 15.647 3.490 ( -3.908 -2.256 7.940) 9.133 4.297 ( -5.397 -3.116 -6.851) 9.262 4.790 ( -4.416 -2.550 -9.117) 10.446 5.333 ( -19.573 -11.300 -0.350) 22.604 7.040 ( -6.501 -3.753 1.588) 7.673 12.616 ( 6.620 3.822 0.228) 7.648 12.722 ( 4.385 2.532 -2.716) 5.746 25.898 ( 1.724 0.995 6.680) 6.971 26.172 ( -5.660 -3.268 -0.259) 6.541 36.795 ( 17.713 10.227 12.068) 23.748======================= Grid point 858 (158/224) =======================q-point: (-0.07 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.351 ( 9.275 5.355 28.997) 30.911 2.775 ( -9.183 -5.302 20.989) 23.515 3.338 ( -8.831 -5.099 24.517) 26.553 4.226 ( -0.622 -0.359 -11.954) 11.975 4.511 ( -15.525 -8.963 -9.747) 20.405 5.137 ( -1.155 -0.667 -15.545) 15.602 6.975 ( -0.331 -0.191 2.216) 2.249 12.735 ( 3.722 2.149 0.661) 4.348 12.772 ( 0.604 0.349 -0.492) 0.854 25.943 ( 2.017 1.164 8.104) 8.432 26.049 ( -4.795 -2.768 5.344) 7.695 37.150 ( 12.501 7.217 10.404) 17.793======================= Grid point 860 (159/224) =======================q-point: ( 0.07 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.301 ( 3.141 -5.216 26.467) 27.159 2.767 ( -10.718 12.764 21.352) 27.087 3.419 ( -1.491 2.563 4.441) 5.340 4.418 ( 15.922 3.293 -7.853) 18.056 4.752 ( 7.964 13.566 -5.886) 16.796 5.210 ( 4.933 12.290 -6.094) 14.578 7.007 ( 2.334 4.119 1.945) 5.118 12.649 ( -3.962 -5.670 0.534) 6.938 12.743 ( -2.028 -3.464 -2.191) 4.573 25.927 ( 0.584 -2.887 6.649) 7.272 26.103 ( -0.318 6.259 2.264) 6.664 36.892 ( -10.818 -17.251 12.114) 23.693======================= Grid point 861 (160/224) =======================q-point: ( 0.14 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.347 ( 4.789 0.308 20.418) 20.975 2.729 ( -8.848 14.391 19.449) 25.761 3.356 ( -4.399 -2.290 -8.130) 9.523 4.693 ( 10.881 4.738 -8.171) 14.409 4.902 ( 3.102 -0.200 -5.280) 6.127 5.650 ( 21.705 22.283 5.870) 31.656 7.182 ( 10.698 11.812 0.874) 15.960 12.501 ( -6.472 -5.849 0.361) 8.731 12.614 ( -6.766 -8.061 -3.217) 11.005 25.897 ( -0.907 -2.458 4.729) 5.407 26.156 ( -0.147 5.109 -1.396) 5.299 36.496 ( -15.370 -16.083 12.332) 25.436======================= Grid point 862 (161/224) =======================q-point: ( 0.21 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.460 ( 5.360 4.700 13.158) 14.965 2.750 ( -5.335 13.949 14.891) 21.089 3.265 ( -2.762 -2.446 -10.875) 11.483 4.854 ( 4.355 -0.347 -5.982) 7.407 4.957 ( 2.263 5.727 -3.095) 6.892 6.164 ( 16.814 10.513 5.244) 20.512 7.644 ( 25.017 20.689 0.842) 32.474 12.322 ( -8.785 -7.141 -0.525) 11.334 12.358 ( -10.826 -10.316 -2.236) 15.120 25.858 ( -1.446 -1.060 3.656) 4.073 26.198 ( -0.035 3.949 -4.650) 6.100 36.088 ( -15.097 -13.288 10.093) 22.502======================= Grid point 863 (162/224) =======================q-point: ( 0.29 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.611 ( 5.476 7.020 6.745) 11.170 2.811 ( -2.911 12.424 9.279) 15.778 3.236 ( 1.215 -0.177 -9.141) 9.223 4.876 ( 1.049 -1.995 -3.002) 3.754 5.054 ( -0.260 8.129 -2.555) 8.525 6.422 ( 7.623 2.029 2.033) 8.147 8.376 ( 34.086 22.264 1.301) 40.734 11.946 ( -17.198 -16.983 -2.191) 24.269 12.180 ( -6.703 -2.172 0.368) 7.056 25.836 ( -0.707 0.520 3.526) 3.634 26.239 ( 0.608 3.730 -7.256) 8.181 35.741 ( -11.856 -10.037 6.518) 16.846======================= Grid point 864 (163/224) =======================q-point: ( 0.36 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.771 ( 4.923 6.795 2.082) 8.645 2.891 ( -1.129 11.010 3.275) 11.542 3.300 ( 4.674 2.177 -6.126) 8.007 4.858 ( -0.885 -2.153 -1.877) 2.991 5.096 ( -4.115 8.266 -1.111) 9.300 6.502 ( 2.464 -1.593 0.033) 2.934 9.171 ( 34.785 18.340 1.036) 39.337 11.441 ( -20.737 -19.479 -1.206) 28.476 12.073 ( -4.877 0.506 0.587) 4.938 25.844 ( 0.333 1.606 3.757) 4.100 26.294 ( 1.409 3.866 -9.382) 10.245 35.501 ( -6.656 -6.572 2.892) 9.791======================= Grid point 865 (164/224) =======================q-point: ( 0.43 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.899 ( 3.588 4.495 -0.967) 5.832 2.992 ( 0.781 9.971 -2.172) 10.235 3.410 ( 4.601 2.448 -4.615) 6.961 4.802 ( -2.823 -2.765 -0.743) 4.020 5.084 ( -7.036 8.891 0.422) 11.346 6.499 ( 0.280 -2.841 -0.483) 2.895 9.842 ( 23.527 8.882 0.894) 25.164 10.921 ( -15.168 -15.922 -0.632) 22.000 12.025 ( -2.651 2.642 0.647) 3.798 25.871 ( 0.697 1.794 3.693) 4.164 26.357 ( 1.563 3.463 -11.200) 11.827 35.393 ( -0.428 -3.102 0.281) 3.144======================= Grid point 866 (165/224) =======================q-point: (-0.50 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.992 ( 3.610 2.506 -3.851) 5.844 3.091 ( 0.674 6.410 -4.506) 7.864 3.469 ( -0.276 0.669 -6.142) 6.184 4.723 ( -2.816 -2.387 0.958) 3.814 5.036 ( -9.116 9.554 2.035) 13.361 6.469 ( -0.333 -2.872 0.356) 2.913 9.801 ( -21.787 -16.826 2.010) 27.601 10.956 ( 23.159 5.798 -1.508) 23.922 12.034 ( -0.189 3.925 0.435) 3.954 25.895 ( 0.146 1.162 3.144) 3.355 26.406 ( 0.799 2.157 -12.550) 12.759 35.424 ( 5.719 -0.051 -0.485) 5.740======================= Grid point 867 (166/224) =======================q-point: (-0.43 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.057 ( 0.500 -1.248 -3.479) 3.730 3.118 ( -0.604 0.677 -5.536) 5.610 3.423 ( -4.033 0.403 -8.868) 9.750 4.677 ( -0.614 -0.720 1.975) 2.190 4.962 ( -10.723 9.670 3.267) 14.805 6.426 ( -1.710 -2.988 2.147) 4.058 9.115 ( -33.414 -20.285 2.551) 39.173 11.483 ( 27.254 7.586 -2.212) 28.376 12.095 ( 2.586 4.427 0.044) 5.127 25.897 ( -0.693 0.234 2.517) 2.621 26.421 ( -0.517 0.260 -12.843) 12.856 35.578 ( 10.938 2.185 0.973) 11.197======================= Grid point 868 (167/224) =======================q-point: (-0.36 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.881 ( -12.188 -8.354 0.459) 14.784 3.154 ( 1.270 0.948 -5.184) 5.421 3.391 ( 1.006 -1.616 -8.378) 8.591 4.678 ( -0.159 0.952 0.164) 0.979 4.865 ( -11.230 9.047 3.493) 14.838 6.332 ( -6.160 -4.138 4.433) 8.644 8.335 ( -35.536 -17.189 2.344) 39.545 11.979 ( 23.113 5.524 -2.925) 23.943 12.207 ( 5.505 4.283 -0.303) 6.982 25.881 ( -0.895 -0.329 2.494) 2.670 26.394 ( -1.912 -1.632 -11.420) 11.694 35.828 ( 15.083 3.474 4.339) 16.075======================= Grid point 869 (168/224) =======================q-point: (-0.29 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.569 ( -13.681 -7.266 7.184) 17.076 3.134 ( -3.164 -2.519 1.851) 4.448 3.412 ( 5.306 -5.801 -7.016) 10.537 4.643 ( -8.837 5.268 -2.732) 10.645 4.802 ( -3.261 5.711 0.471) 6.594 6.100 ( -16.201 -6.449 6.599) 18.644 7.631 ( -29.432 -10.497 1.186) 31.271 12.341 ( 10.891 3.155 -1.095) 11.392 12.381 ( 13.762 3.358 -2.684) 14.418 25.868 ( -0.045 -0.119 3.475) 3.478 26.326 ( -3.260 -3.061 -8.067) 9.224 36.150 ( 18.503 3.812 8.507) 20.718======================= Grid point 870 (169/224) =======================q-point: (-0.21 0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.330 ( -7.723 -2.142 17.669) 19.402 2.996 ( -5.614 -10.013 11.835) 16.488 3.438 ( 3.926 -5.886 -3.452) 7.872 4.518 ( -12.739 9.078 -4.954) 16.409 4.832 ( -0.388 3.468 -5.905) 6.859 5.651 ( -27.098 -6.922 5.582) 28.520 7.182 ( -15.441 -3.344 0.887) 15.824 12.513 ( 8.276 1.626 0.069) 8.435 12.622 ( 10.053 1.092 -3.410) 10.671 25.882 ( 1.348 0.789 5.166) 5.397 26.225 ( -4.604 -3.769 -3.203) 6.757 36.521 ( 20.994 2.802 11.676) 24.185======================= Grid point 875 (170/224) =======================q-point: ( 0.14 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.466 ( 2.869 10.882 10.982) 15.724 3.000 ( -6.194 12.516 11.228) 17.919 3.304 ( -5.644 -2.794 -9.490) 11.389 4.761 ( 6.913 0.747 -7.019) 9.880 4.923 ( 8.130 4.243 -0.733) 9.200 6.040 ( 11.204 16.010 6.372) 20.553 7.530 ( 14.095 23.878 0.988) 27.746 12.374 ( -5.522 -8.619 -0.595) 10.253 12.399 ( -7.908 -12.272 -2.705) 14.847 25.866 ( -0.582 -0.627 3.514) 3.617 26.258 ( -1.338 5.008 -5.438) 7.513 36.170 ( -11.592 -16.583 9.740) 22.455======================= Grid point 876 (171/224) =======================q-point: ( 0.21 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.628 ( 3.112 11.398 5.684) 13.112 3.031 ( -5.743 13.839 8.267) 17.113 3.221 ( -0.863 -1.703 -9.412) 9.603 4.819 ( 3.038 -2.351 -3.920) 5.488 5.123 ( 4.691 10.450 -1.522) 11.555 6.305 ( 8.368 4.185 3.434) 9.966 8.108 ( 23.997 25.896 1.721) 35.347 12.030 ( -13.850 -19.169 -2.662) 23.799 12.254 ( -4.749 -3.488 0.270) 5.898 25.855 ( -0.671 0.814 2.645) 2.847 26.285 ( -0.827 4.751 -6.712) 8.265 35.826 ( -11.296 -13.102 6.517) 18.486======================= Grid point 877 (172/224) =======================q-point: ( 0.29 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.786 ( 2.935 9.963 2.448) 10.671 3.070 ( -4.675 12.390 2.944) 13.566 3.248 ( 3.441 1.984 -5.672) 6.925 4.835 ( 1.313 -2.104 -2.517) 3.533 5.264 ( -1.756 13.137 -1.274) 13.315 6.421 ( 4.571 -1.825 0.623) 4.962 8.802 ( 29.585 20.865 1.661) 36.240 11.556 ( -17.531 -22.551 -1.701) 28.614 12.160 ( -4.283 0.039 0.689) 4.339 25.862 ( -0.182 2.044 2.518) 3.249 26.327 ( 0.096 4.947 -7.368) 8.875 35.547 ( -8.105 -9.602 2.921) 12.900======================= Grid point 878 (173/224) =======================q-point: ( 0.36 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.913 ( 1.809 7.476 0.354) 7.700 3.120 ( -2.749 10.558 -0.835) 10.942 3.352 ( 5.012 3.388 -3.468) 6.973 4.817 ( -1.260 -1.791 -1.802) 2.835 5.327 ( -6.782 14.954 -0.727) 16.436 6.443 ( 2.032 -4.167 -0.829) 4.710 9.481 ( 29.209 13.212 1.132) 32.078 11.019 ( -18.127 -22.897 -0.737) 29.213 12.110 ( -3.394 2.899 1.024) 4.579 25.886 ( 0.198 2.460 2.577) 3.568 26.381 ( 0.524 4.720 -7.972) 9.279 35.374 ( -2.917 -6.187 -0.081) 6.841======================= Grid point 879 (174/224) =======================q-point: ( 0.43 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.995 ( 0.743 5.234 -1.856) 5.603 3.168 ( -2.001 6.386 -2.676) 7.207 3.458 ( 3.166 2.495 -3.440) 5.300 4.762 ( -3.249 -0.997 -1.056) 3.559 5.332 ( -10.259 15.752 0.051) 18.798 6.425 ( 1.167 -4.460 -0.820) 4.682 9.873 ( 1.001 -6.046 1.439) 6.295 10.670 ( 6.872 -8.136 -0.774) 10.678 12.099 ( -2.161 4.332 1.060) 4.955 25.910 ( -0.091 1.920 2.393) 3.069 26.428 ( 0.005 3.434 -8.869) 9.511 35.330 ( 3.102 -3.158 -1.598) 4.706======================= Grid point 881 (175/224) =======================q-point: (-0.50 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.047 ( 0.495 2.794 -3.415) 4.440 3.157 ( -3.242 0.084 -3.581) 4.831 3.485 ( -1.960 0.641 -4.537) 4.984 4.708 ( -2.522 0.912 -0.272) 2.695 5.288 ( -12.684 14.823 0.988) 19.534 6.401 ( 0.679 -3.824 0.357) 3.901 9.440 ( -26.801 -17.935 2.250) 32.326 11.051 ( 29.283 3.530 -1.527) 29.534 12.120 ( -0.257 4.275 0.761) 4.350 25.915 ( -0.887 0.782 2.017) 2.339 26.442 ( -1.125 1.232 -9.783) 9.925 35.413 ( 8.769 -0.966 -1.036) 8.883======================= Grid point 882 (176/224) =======================q-point: (-0.43 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.981 ( -8.201 -5.870 0.291) 10.089 3.135 ( 1.377 1.504 -8.338) 8.584 3.412 ( -4.903 -2.762 -2.829) 6.299 4.702 ( -0.533 2.975 -0.786) 3.122 5.192 ( -14.007 11.909 1.464) 18.443 6.363 ( -1.706 -2.907 2.226) 4.039 8.768 ( -32.798 -13.668 2.567) 35.624 11.581 ( 28.281 2.780 -2.270) 28.508 12.175 ( 2.481 3.125 0.313) 4.002 25.897 ( -1.379 -0.277 1.872) 2.341 26.413 ( -2.224 -1.164 -9.905) 10.218 35.599 ( 13.436 0.075 1.617) 13.533======================= Grid point 883 (177/224) =======================q-point: (-0.36 0.14 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.726 ( -12.758 -6.847 3.438) 14.882 3.164 ( -1.491 -0.685 -4.006) 4.329 3.294 ( -0.680 -7.472 -2.249) 7.833 4.736 ( -0.010 4.235 -3.318) 5.380 5.053 ( -13.571 8.205 0.940) 15.887 6.266 ( -7.916 -1.475 4.431) 9.191 8.094 ( -34.028 -6.398 2.073) 34.686 12.042 ( 23.441 1.217 -2.923) 23.654 12.265 ( 5.544 1.299 -0.014) 5.694 25.871 ( -0.800 -0.648 2.372) 2.585 26.348 ( -2.998 -2.975 -8.488) 9.481 35.861 ( 17.164 -0.135 5.651) 18.071======================= Grid point 891 (178/224) =======================q-point: ( 0.21 0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.864 ( 0.626 11.825 1.715) 11.965 3.167 ( 0.946 -0.616 -8.144) 8.222 3.303 ( -2.750 10.344 2.599) 11.014 4.774 ( 3.227 -2.044 -2.651) 4.650 5.343 ( 8.537 11.299 -0.344) 14.165 6.345 ( 2.298 0.399 1.576) 2.815 8.634 ( 16.934 27.478 2.293) 32.358 11.600 ( -14.846 -24.406 -2.093) 28.643 12.203 ( -1.525 -1.787 0.595) 2.424 25.884 ( -0.010 1.940 1.765) 2.623 26.377 ( -0.290 4.379 -7.494) 8.684 35.584 ( -8.262 -11.366 2.349) 14.246======================= Grid point 892 (179/224) =======================q-point: ( 0.29 0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.978 ( 0.472 9.230 0.616) 9.262 3.204 ( 2.206 2.039 -5.384) 6.165 3.365 ( -1.031 8.297 1.482) 8.492 4.800 ( 1.538 -1.220 -2.904) 3.506 5.549 ( 0.358 15.161 -0.689) 15.181 6.362 ( 2.015 -3.881 -0.753) 4.437 9.192 ( 21.440 19.222 1.794) 28.851 11.079 ( -16.972 -25.660 -1.064) 30.784 12.176 ( -1.526 1.408 1.205) 2.401 25.908 ( 0.170 2.387 1.570) 2.862 26.422 ( 0.313 4.491 -6.119) 7.597 35.373 ( -5.110 -7.900 -0.713) 9.436======================= Grid point 893 (180/224) =======================q-point: ( 0.36 0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.057 ( -0.566 6.973 -0.876) 7.051 3.250 ( -0.647 2.716 -3.319) 4.338 3.435 ( 2.101 4.175 0.850) 4.751 4.797 ( -1.162 -0.215 -3.273) 3.480 5.651 ( -6.790 16.989 -0.720) 18.310 6.348 ( 1.953 -5.342 -1.749) 5.951 9.697 ( 17.868 9.258 1.221) 20.161 10.576 ( -11.108 -21.406 -0.232) 24.117 12.172 ( -1.720 3.102 1.558) 3.874 25.932 ( -0.073 2.044 1.488) 2.530 26.466 ( -0.116 3.641 -5.468) 6.571 35.266 ( -0.187 -4.709 -2.720) 5.442======================= Grid point 894 (181/224) =======================q-point: (-0.57 0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.097 ( -1.559 4.784 -2.163) 5.477 3.220 ( -3.933 -0.351 -2.721) 4.795 3.496 ( 1.214 0.776 -0.020) 1.441 4.765 ( -2.574 1.176 -3.071) 4.176 5.650 ( -11.819 14.835 -0.483) 18.973 6.334 ( 2.265 -4.497 -1.375) 5.219 9.678 ( -18.155 -10.535 1.714) 21.060 10.591 ( 25.004 -1.382 -0.623) 25.050 12.175 ( -1.546 3.008 1.496) 3.699 25.940 ( -0.871 1.005 1.363) 1.904 26.480 ( -1.458 1.739 -5.932) 6.351 35.275 ( 5.237 -2.304 -2.955) 6.440======================= Grid point 895 (182/224) =======================q-point: (-0.50 0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.058 ( -6.244 -2.911 0.218) 6.893 3.157 ( -1.967 2.026 -6.397) 6.992 3.463 ( -3.965 -3.412 -0.122) 5.232 4.749 ( -1.370 2.867 -2.459) 4.018 5.540 ( -14.426 8.445 -0.132) 16.717 6.339 ( 1.696 -1.669 -0.120) 2.383 9.175 ( -27.560 -7.339 2.248) 28.609 11.091 ( 30.782 0.661 -1.362) 30.820 12.181 ( -0.252 1.585 1.090) 1.940 25.921 ( -1.694 -0.218 1.359) 2.183 26.449 ( -2.879 -0.587 -6.964) 7.559 35.391 ( 10.094 -1.157 -1.138) 10.224======================= Grid point 906 (183/224) =======================q-point: ( 0.29 0.29 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.131 ( 0.340 5.718 -0.593) 5.758 3.227 ( 3.632 1.110 -4.660) 6.012 3.476 ( -1.559 2.463 2.859) 4.083 4.793 ( 1.548 0.387 -4.245) 4.535 5.817 ( 6.136 11.037 -0.647) 12.644 6.284 ( -1.282 -3.631 -2.056) 4.365 9.567 ( 11.804 19.211 1.572) 22.602 10.577 ( -14.912 -24.812 -0.324) 28.950 12.205 ( 0.620 1.248 1.710) 2.206 25.947 ( 0.480 1.406 1.054) 1.822 26.492 ( 0.838 2.479 -4.379) 5.101 35.248 ( -3.103 -4.690 -3.322) 6.531======================= Grid point 907 (184/224) =======================q-point: ( 0.36 0.29 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.173 ( -1.434 4.116 -1.280) 4.542 3.260 ( -0.739 -0.680 -4.635) 4.742 3.480 ( 0.682 0.479 4.786) 4.858 4.804 ( -0.710 0.602 -5.037) 5.122 5.933 ( -5.522 9.855 -0.506) 11.308 6.245 ( 2.287 -4.488 -2.914) 5.819 9.861 ( -4.734 7.329 1.091) 8.793 10.224 ( 7.961 -12.980 0.313) 15.230 12.218 ( -0.713 1.279 1.930) 2.423 25.959 ( -0.318 0.706 0.941) 1.218 26.515 ( -0.563 1.242 -3.481) 3.738 35.199 ( 1.182 -1.867 -4.214) 4.758======================= Grid point 1055 (185/224) =======================q-point: ( 0.00 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.971 ( 0.000 0.000 12.541) 12.541 2.971 ( 0.000 0.000 12.541) 12.541 3.782 ( 0.000 0.000 22.237) 22.237 4.034 ( 0.000 -0.000 -8.608) 8.608 4.034 ( -0.000 -0.000 -8.608) 8.608 4.756 ( 0.000 0.000 -16.664) 16.664 7.006 ( 0.000 0.000 0.781) 0.781 12.788 ( 0.000 0.000 0.323) 0.323 12.788 ( 0.000 -0.000 0.323) 0.323 26.090 ( 0.000 0.000 3.060) 3.060 26.090 ( 0.000 -0.000 3.060) 3.060 37.419 ( 0.000 0.000 3.239) 3.239======================= Grid point 1056 (186/224) =======================q-point: ( 0.07 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.900 ( -2.570 -1.484 16.797) 17.057 2.965 ( -3.295 -1.902 8.751) 9.543 3.532 ( -12.091 -6.981 5.116) 14.870 4.166 ( 8.675 5.008 -11.023) 14.894 4.451 ( 26.916 15.540 9.862) 32.607 4.798 ( 4.731 2.731 -16.621) 17.496 7.006 ( 0.427 0.246 0.881) 1.009 12.740 ( -4.103 -2.369 0.415) 4.756 12.770 ( -1.910 -1.103 -0.171) 2.212 26.072 ( -1.898 -1.096 2.090) 3.028 26.099 ( 1.031 0.595 3.193) 3.408 37.284 ( -11.487 -6.632 3.726) 13.777======================= Grid point 1057 (187/224) =======================q-point: ( 0.14 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.861 ( -0.886 -0.512 16.926) 16.957 2.866 ( -4.494 -2.595 8.152) 9.664 3.301 ( -8.615 -4.974 0.528) 9.962 4.398 ( 11.175 6.452 -10.268) 16.491 4.777 ( 3.472 2.005 -4.483) 6.015 5.276 ( 33.605 19.402 0.970) 38.816 7.062 ( 5.689 3.284 0.686) 6.604 12.611 ( -7.100 -4.099 0.454) 8.211 12.687 ( -5.716 -3.300 -0.734) 6.641 26.012 ( -3.141 -1.813 1.379) 3.880 26.124 ( 0.939 0.542 2.420) 2.652 36.936 ( -18.360 -10.600 4.618) 21.698======================= Grid point 1058 (188/224) =======================q-point: ( 0.21 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.792 ( -1.735 -1.002 9.198) 9.414 2.855 ( 0.270 0.156 14.793) 14.796 3.141 ( -5.305 -3.063 -2.191) 6.505 4.645 ( 10.151 5.861 -8.321) 14.375 4.824 ( 1.213 0.700 -4.816) 5.015 5.980 ( 25.441 14.688 1.665) 29.424 7.332 ( 19.812 11.438 0.184) 22.878 12.433 ( -8.270 -4.775 0.494) 9.562 12.499 ( -11.082 -6.398 -0.781) 12.820 25.943 ( -2.724 -1.573 1.370) 3.431 26.137 ( 0.179 0.103 1.496) 1.510 36.495 ( -19.915 -11.498 4.985) 23.530======================= Grid point 1059 (189/224) =======================q-point: ( 0.29 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.786 ( 0.846 0.488 11.470) 11.511 2.867 ( 0.642 0.371 11.536) 11.559 3.077 ( 0.034 0.020 -4.932) 4.932 4.839 ( 0.187 0.108 -3.875) 3.881 4.840 ( 6.856 3.958 -6.139) 10.018 6.369 ( 9.930 5.733 -0.098) 11.467 7.964 ( 34.234 19.765 -0.079) 39.530 12.184 ( -16.796 -9.697 -0.425) 19.400 12.252 ( -7.442 -4.297 0.552) 8.611 25.898 ( -1.123 -0.648 1.911) 2.309 26.138 ( 0.069 0.040 0.533) 0.538 36.063 ( -17.737 -10.240 4.523) 20.974======================= Grid point 1060 (190/224) =======================q-point: ( 0.36 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.813 ( 1.321 0.763 9.116) 9.243 2.881 ( 0.634 0.366 7.628) 7.663 3.147 ( 5.685 3.282 -3.621) 7.497 4.834 ( -0.696 -0.402 -3.389) 3.483 4.952 ( 3.172 1.831 -3.905) 5.354 6.497 ( 2.506 1.447 -1.079) 3.088 8.783 ( 36.642 21.155 -0.391) 42.313 11.746 ( -21.742 -12.553 0.057) 25.105 12.107 ( -5.203 -3.004 0.567) 6.034 25.892 ( 0.461 0.266 2.397) 2.456 26.145 ( 0.635 0.367 -0.806) 1.090 35.711 ( -13.080 -7.552 3.317) 15.464======================= Grid point 1061 (191/224) =======================q-point: ( 0.43 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.847 ( 1.770 1.022 3.327) 3.905 2.898 ( 0.925 0.534 3.365) 3.530 3.293 ( 6.152 3.552 -1.185) 7.202 4.808 ( -1.489 -0.860 -2.450) 2.993 4.991 ( 0.511 0.295 -1.548) 1.657 6.516 ( -0.225 -0.130 -1.010) 1.043 9.569 ( 31.514 18.195 -0.525) 36.393 11.221 ( -23.648 -13.653 0.421) 27.309 12.020 ( -2.483 -1.434 0.439) 2.901 25.911 ( 1.012 0.584 2.268) 2.552 26.166 ( 1.082 0.625 -2.727) 2.999 35.485 ( -6.677 -3.855 1.637) 7.882======================= Grid point 1062 (192/224) =======================q-point: (-0.50 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.892 ( 2.137 1.234 -2.060) 3.214 2.927 ( 1.715 0.990 -0.821) 2.143 3.381 ( 0.835 0.482 -1.898) 2.129 4.774 ( -1.300 -0.750 -0.057) 1.502 4.984 ( -1.044 -0.603 0.897) 1.503 6.505 ( -0.521 -0.301 -0.094) 0.609 10.025 ( -0.965 -0.557 0.564) 1.249 10.854 ( 0.870 0.502 -0.411) 1.085 11.994 ( 0.159 0.092 0.138) 0.230 25.929 ( 0.432 0.249 1.469) 1.551 26.190 ( 0.937 0.541 -4.952) 5.069 35.416 ( 0.591 0.341 0.019) 0.682======================= Grid point 1064 (193/224) =======================q-point: (-0.43 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.942 ( 2.238 1.292 -6.299) 6.809 2.974 ( 2.286 1.320 -4.399) 5.130 3.318 ( -6.051 -3.493 -3.853) 7.979 4.758 ( -0.113 -0.065 2.743) 2.746 4.945 ( -2.478 -1.431 3.206) 4.297 6.494 ( -0.613 -0.354 1.247) 1.434 9.547 ( -31.727 -18.317 1.701) 36.674 11.239 ( 23.742 13.708 -1.403) 27.451 12.027 ( 2.737 1.580 -0.243) 3.170 25.928 ( -0.456 -0.263 0.520) 0.741 26.205 ( 0.430 0.248 -6.760) 6.779 35.510 ( 7.577 4.375 -0.852) 8.791======================= Grid point 1065 (194/224) =======================q-point: (-0.36 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.964 ( -2.311 -1.334 -4.930) 5.606 3.024 ( 1.980 1.143 -6.927) 7.294 3.168 ( -4.115 -2.376 -7.369) 8.768 4.763 ( 0.401 0.231 3.850) 3.878 4.865 ( -4.821 -2.784 5.043) 7.511 6.461 ( -2.863 -1.653 2.582) 4.194 8.762 ( -36.409 -21.021 1.762) 42.079 11.762 ( 21.616 12.480 -1.652) 25.014 12.118 ( 5.302 3.061 -0.531) 6.146 25.914 ( -0.602 -0.348 0.142) 0.710 26.210 ( -0.000 -0.000 -7.367) 7.367 35.749 ( 13.321 7.691 -0.519) 15.390======================= Grid point 1066 (195/224) =======================q-point: (-0.29 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.814 ( -8.056 -4.651 4.979) 10.551 3.059 ( 1.100 0.635 -8.040) 8.140 3.199 ( 4.757 2.746 -13.793) 14.846 4.719 ( -8.085 -4.668 6.046) 11.122 4.768 ( -0.035 -0.020 3.255) 3.255 6.331 ( -9.669 -5.582 3.691) 11.759 7.953 ( -33.657 -19.432 1.091) 38.879 12.197 ( 16.579 9.572 -1.736) 19.222 12.263 ( 7.390 4.267 -0.592) 8.554 25.910 ( 0.411 0.237 0.714) 0.857 26.206 ( -0.342 -0.197 -6.396) 6.408 36.099 ( 17.347 10.015 0.901) 20.051======================= Grid point 1067 (196/224) =======================q-point: (-0.21 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.679 ( -3.102 -1.791 13.413) 13.883 3.074 ( 0.241 0.139 -7.231) 7.236 3.330 ( 6.372 3.679 -13.863) 15.695 4.503 ( -10.770 -6.218 5.756) 13.703 4.757 ( -1.096 -0.633 1.629) 2.063 5.962 ( -23.858 -13.775 3.445) 27.764 7.331 ( -19.589 -11.310 0.277) 22.621 12.442 ( 8.137 4.698 -0.423) 9.406 12.507 ( 10.804 6.237 -1.522) 12.567 25.937 ( 1.986 1.147 1.965) 3.020 26.192 ( -0.969 -0.559 -4.110) 4.260 36.518 ( 19.256 11.117 2.650) 22.392======================= Grid point 1068 (197/224) =======================q-point: (-0.14 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 582Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.688 ( 3.788 2.187 19.567) 20.050 3.070 ( -0.672 -0.388 -3.488) 3.573 3.474 ( 6.132 3.540 -9.236) 11.638 4.255 ( -10.464 -6.041 3.256) 12.514 4.709 ( -3.748 -2.164 0.956) 4.432 5.309 ( -30.762 -17.760 -1.966) 35.575 7.062 ( -5.711 -3.298 0.663) 6.628 12.617 ( 6.957 4.017 -0.137) 8.034 12.689 ( 5.493 3.172 -0.875) 6.403 25.995 ( 2.926 1.690 3.149) 4.619 26.160 ( -1.808 -1.044 -1.216) 2.416 36.945 ( 17.850 10.306 3.694) 20.940======================= Grid point 1069 (198/224) =======================q-point: (-0.07 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 581Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.829 ( 7.694 4.442 19.353) 21.295 3.038 ( -2.236 -1.291 4.107) 4.851 3.615 ( 6.963 4.020 1.768) 8.233 4.067 ( -5.395 -3.115 -2.408) 6.678 4.450 ( -21.956 -12.677 6.045) 26.064 4.817 ( -7.915 -4.570 -16.380) 18.757 7.006 ( -0.424 -0.245 0.882) 1.009 12.743 ( 3.976 2.296 0.137) 4.593 12.768 ( 1.891 1.092 -0.014) 2.184 26.057 ( 2.345 1.354 3.567) 4.478 26.117 ( -1.813 -1.047 1.456) 2.550 37.286 ( 11.315 6.532 3.588) 13.549======================= Grid point 1071 (199/224) =======================q-point: ( 0.07 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.754 ( 0.897 -7.611 19.047) 20.531 3.020 ( -4.387 3.064 1.772) 5.637 3.426 ( -10.393 -4.305 -0.378) 11.256 4.269 ( 11.092 7.312 -6.087) 14.613 4.720 ( 6.818 5.426 1.245) 8.802 5.097 ( 14.528 29.801 -4.416) 33.447 7.034 ( 2.040 3.536 0.794) 4.159 12.656 ( -3.759 -6.060 0.200) 7.134 12.716 ( -2.659 -4.608 -0.640) 5.359 26.020 ( -1.058 -3.365 2.660) 4.418 26.136 ( -0.219 2.253 0.885) 2.431 37.047 ( -9.992 -16.754 4.082) 19.929======================= Grid point 1072 (200/224) =======================q-point: ( 0.14 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.714 ( 1.719 -4.838 15.475) 16.304 2.977 ( -4.638 4.543 1.336) 6.628 3.234 ( -8.327 -1.698 1.488) 8.628 4.527 ( 10.432 6.760 -7.760) 14.654 4.824 ( 2.479 3.284 -3.115) 5.161 5.731 ( 23.263 24.039 2.200) 33.525 7.194 ( 10.183 11.306 0.356) 15.220 12.508 ( -6.360 -6.158 0.298) 8.858 12.575 ( -6.773 -8.440 -0.950) 10.863 25.961 ( -1.935 -2.862 1.672) 3.838 26.150 ( -0.455 1.745 0.587) 1.897 36.657 ( -15.260 -17.091 4.525) 23.355======================= Grid point 1073 (201/224) =======================q-point: ( 0.21 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.722 ( 2.735 -1.372 12.420) 12.791 2.959 ( -2.937 5.009 1.186) 5.927 3.120 ( -4.862 1.732 2.444) 5.711 4.725 ( 7.009 1.898 -6.520) 9.759 4.901 ( 0.929 7.749 -3.025) 8.370 6.226 ( 14.443 9.447 1.018) 17.289 7.654 ( 25.091 21.140 0.142) 32.810 12.305 ( -11.204 -11.790 -0.561) 16.274 12.345 ( -7.769 -5.708 0.226) 9.643 25.909 ( -1.384 -1.498 1.593) 2.588 26.156 ( -0.770 1.794 0.188) 1.961 36.227 ( -15.969 -15.279 4.373) 22.530======================= Grid point 1074 (202/224) =======================q-point: ( 0.29 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.772 ( 2.802 1.294 9.661) 10.142 2.967 ( -2.888 5.982 3.944) 7.725 3.115 ( 1.083 4.352 -0.457) 4.507 4.801 ( 2.609 -1.429 -4.508) 5.401 5.001 ( -0.412 10.175 -3.054) 10.632 6.436 ( 5.862 1.173 -0.552) 6.003 8.388 ( 33.767 22.535 -0.085) 40.596 11.922 ( -16.521 -16.749 -0.290) 23.528 12.189 ( -6.555 -2.096 0.524) 6.902 25.889 ( -0.094 -0.082 1.966) 1.970 26.165 ( -0.676 2.751 -0.447) 2.867 35.839 ( -13.322 -12.363 3.534) 18.515======================= Grid point 1075 (203/224) =======================q-point: ( 0.36 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.833 ( 1.827 2.942 4.708) 5.844 2.972 ( -3.729 6.838 4.376) 8.934 3.228 ( 5.685 4.862 -0.859) 7.530 4.808 ( 0.146 -1.595 -3.343) 3.707 5.067 ( -3.176 9.461 -1.934) 10.165 6.491 ( 1.933 -1.966 -1.104) 2.970 9.178 ( 34.365 18.441 -0.378) 39.002 11.431 ( -20.091 -19.221 0.193) 27.806 12.085 ( -4.908 0.651 0.533) 4.980 25.900 ( 0.815 0.664 2.048) 2.302 26.187 ( -0.577 3.880 -1.585) 4.231 35.550 ( -8.196 -8.737 2.131) 12.168======================= Grid point 1076 (204/224) =======================q-point: ( 0.43 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.886 ( 0.797 3.102 0.235) 3.212 2.984 ( -2.803 7.351 0.992) 7.930 3.356 ( 3.707 2.850 -0.855) 4.754 4.782 ( -1.071 -1.579 -1.350) 2.337 5.084 ( -5.327 9.068 -0.396) 10.524 6.487 ( 0.855 -2.791 -0.668) 2.995 9.849 ( 24.076 9.362 -0.230) 25.834 10.917 ( -15.527 -16.136 0.288) 22.396 12.035 ( -2.927 2.785 0.363) 4.056 25.921 ( 0.734 0.575 1.482) 1.750 26.216 ( -0.943 4.246 -3.271) 5.442 35.401 ( -1.430 -4.669 0.531) 4.912======================= Grid point 1077 (205/224) =======================q-point: (-0.50 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.920 ( 0.473 1.941 -3.170) 3.747 3.021 ( -1.502 6.887 -2.796) 7.583 3.378 ( -2.907 -0.317 -3.066) 4.237 4.751 ( -0.574 -1.358 1.738) 2.279 5.068 ( -6.914 8.922 1.263) 11.358 6.476 ( 1.030 -2.574 0.430) 2.805 9.834 ( -20.990 -16.489 1.329) 26.725 10.931 ( 22.410 5.612 -1.057) 23.126 12.038 ( -0.657 4.043 0.043) 4.097 25.930 ( -0.078 0.041 0.577) 0.584 26.234 ( -1.529 3.534 -5.112) 6.400 35.412 ( 5.823 -0.669 -0.651) 5.898======================= Grid point 1078 (206/224) =======================q-point: (-0.43 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.948 ( 1.437 0.630 -6.921) 7.096 3.040 ( -2.553 1.596 -2.976) 4.234 3.278 ( -7.147 1.015 -5.731) 9.217 4.737 ( 0.299 -1.509 3.787) 4.088 5.022 ( -8.694 8.377 2.809) 12.396 6.463 ( 0.050 -2.683 1.712) 3.183 9.157 ( -33.215 -20.301 1.726) 38.966 11.447 ( 26.714 7.555 -1.437) 27.799 12.093 ( 2.111 4.558 -0.293) 5.032 25.921 ( -0.699 -0.382 -0.009) 0.797 26.233 ( -1.716 2.174 -6.341) 6.919 35.579 ( 12.385 2.618 -0.815) 12.685======================= Grid point 1079 (207/224) =======================q-point: (-0.36 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.903 ( -7.593 -4.659 0.426) 8.918 3.004 ( 2.727 -1.271 -7.924) 8.476 3.232 ( -2.398 5.644 -8.393) 10.395 4.718 ( -0.788 -2.446 3.710) 4.513 4.936 ( -10.234 7.323 3.713) 13.120 6.403 ( -4.211 -3.973 2.843) 6.450 8.373 ( -36.120 -17.535 1.469) 40.178 11.935 ( 22.700 5.595 -1.577) 23.433 12.199 ( 5.191 4.464 -0.485) 6.863 25.907 ( -0.243 -0.332 0.195) 0.455 26.221 ( -1.370 0.781 -6.234) 6.430 35.871 ( 17.537 4.687 0.216) 18.154======================= Grid point 1080 (208/224) =======================q-point: (-0.29 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.732 ( -5.965 -3.335 8.814) 11.153 3.043 ( 2.575 -1.250 -9.698) 10.112 3.273 ( 2.290 2.272 -8.017) 8.642 4.634 ( -7.259 -2.072 2.396) 7.920 4.842 ( -7.306 5.152 2.950) 9.414 6.201 ( -15.033 -6.716 3.553) 16.844 7.649 ( -30.456 -10.849 0.613) 32.337 12.312 ( 15.672 3.446 -1.300) 16.099 12.354 ( 8.854 3.569 -0.662) 9.570 25.914 ( 1.311 0.163 1.141) 1.745 26.203 ( -1.057 -0.351 -4.634) 4.766 36.251 ( 21.005 5.206 1.986) 21.731======================= Grid point 1081 (209/224) =======================q-point: (-0.21 0.07 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.668 ( 0.267 0.796 16.119) 16.141 3.055 ( 0.619 -2.114 -6.312) 6.685 3.346 ( 6.492 -3.162 -5.366) 8.997 4.450 ( -12.644 1.230 -0.498) 12.713 4.785 ( -4.558 2.753 0.496) 5.348 5.730 ( -31.156 -7.719 2.264) 32.178 7.194 ( -14.851 -3.170 0.345) 15.190 12.512 ( 8.505 2.036 -0.142) 8.747 12.578 ( 10.567 1.367 -1.223) 10.725 25.955 ( 2.956 0.699 2.233) 3.770 26.176 ( -1.344 -1.142 -2.018) 2.680 36.667 ( 22.197 3.747 3.554) 22.790======================= Grid point 1086 (210/224) =======================q-point: ( 0.14 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.695 ( 1.256 2.864 11.462) 11.881 3.017 ( -2.030 -0.236 -9.113) 9.339 3.243 ( -4.742 2.269 3.182) 6.145 4.644 ( 5.854 4.532 -3.820) 8.330 4.922 ( 6.048 6.934 0.128) 9.202 6.128 ( 9.645 15.326 2.484) 18.278 7.543 ( 14.277 24.538 0.359) 28.391 12.347 ( -8.473 -14.297 -1.093) 16.655 12.384 ( -4.259 -6.851 -0.056) 8.067 25.915 ( -1.069 -1.636 1.398) 2.403 26.187 ( -0.404 1.959 -1.917) 2.771 36.296 ( -11.817 -19.156 3.319) 22.751======================= Grid point 1087 (211/224) =======================q-point: ( 0.21 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.764 ( 1.875 5.353 8.065) 9.859 3.005 ( 0.816 0.742 -7.857) 7.934 3.220 ( -3.727 7.072 6.203) 10.118 4.740 ( 3.446 0.022 -3.695) 5.053 5.102 ( 3.232 11.972 -1.020) 12.442 6.345 ( 6.025 3.093 0.699) 6.808 8.129 ( 23.793 26.518 0.446) 35.630 11.997 ( -13.204 -18.982 -0.784) 23.137 12.260 ( -4.408 -3.436 0.273) 5.596 25.893 ( -0.414 -0.047 1.260) 1.327 26.206 ( -0.254 3.236 -1.544) 3.595 35.916 ( -12.036 -16.078 2.749) 20.272======================= Grid point 1088 (212/224) =======================q-point: ( 0.29 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.850 ( 1.323 6.196 4.722) 7.901 3.056 ( 2.064 3.478 -3.622) 5.429 3.251 ( -1.493 8.576 4.776) 9.929 4.776 ( 1.737 -1.295 -3.410) 4.040 5.243 ( -2.030 14.312 -1.037) 14.493 6.420 ( 3.215 -2.543 -0.646) 4.150 8.819 ( 28.953 21.142 0.144) 35.851 11.537 ( -16.792 -22.254 -0.253) 27.880 12.172 ( -4.082 0.250 0.481) 4.118 25.899 ( 0.356 1.089 1.372) 1.787 26.242 ( -0.254 4.930 -1.413) 5.135 35.592 ( -9.104 -12.453 1.763) 15.526======================= Grid point 1089 (213/224) =======================q-point: ( 0.36 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.922 ( 0.122 5.608 1.157) 5.728 3.113 ( -1.565 6.595 -0.266) 6.783 3.337 ( 2.284 6.307 1.785) 6.942 4.776 ( 0.043 -1.628 -2.481) 2.968 5.315 ( -6.480 15.436 -0.570) 16.751 6.425 ( 1.956 -4.542 -0.967) 5.039 9.491 ( 28.787 13.424 -0.138) 31.764 11.014 ( -17.654 -22.672 0.203) 28.736 12.125 ( -3.463 3.183 0.535) 4.734 25.920 ( 0.501 1.377 1.141) 1.857 26.286 ( -0.988 5.823 -1.875) 6.196 35.378 ( -3.709 -8.477 0.499) 9.266======================= Grid point 1090 (214/224) =======================q-point: ( 0.43 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.961 ( -1.264 4.338 -1.243) 4.686 3.136 ( -3.185 6.409 -0.764) 7.197 3.412 ( 0.092 3.374 -1.189) 3.579 4.752 ( -0.844 -1.388 -0.171) 1.633 5.332 ( -9.259 15.492 -0.041) 18.048 6.413 ( 2.128 -4.571 -0.382) 5.057 9.893 ( 2.193 -5.398 0.546) 5.852 10.660 ( 5.708 -8.461 -0.283) 10.210 12.113 ( -2.535 4.613 0.396) 5.278 25.936 ( -0.098 0.919 0.503) 1.052 26.314 ( -2.346 5.246 -2.924) 6.448 35.309 ( 3.085 -4.506 -0.610) 5.495======================= Grid point 1092 (215/224) =======================q-point: (-0.50 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.970 ( -1.654 3.123 -3.813) 5.199 3.116 ( -4.339 1.193 -0.900) 4.589 3.400 ( -4.621 3.032 -4.236) 6.963 4.729 ( -0.489 -0.755 2.138) 2.319 5.303 ( -11.155 13.868 0.671) 17.811 6.410 ( 2.263 -3.967 0.613) 4.608 9.476 ( -26.294 -17.942 1.397) 31.863 11.026 ( 28.618 3.684 -1.023) 28.872 12.129 ( -0.815 4.548 0.135) 4.623 25.933 ( -0.885 0.166 -0.075) 0.904 26.307 ( -3.409 3.501 -4.077) 6.364 35.393 ( 9.932 -1.177 -0.978) 10.049======================= Grid point 1093 (216/224) =======================q-point: (-0.43 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.969 ( -2.282 0.690 -6.839) 7.243 3.002 ( -5.659 -3.209 0.884) 6.565 3.346 ( -5.018 3.534 -4.405) 7.555 4.718 ( -0.495 -0.168 2.264) 2.324 5.220 ( -12.623 10.186 1.378) 16.278 6.399 ( 0.222 -3.344 1.524) 3.682 8.807 ( -32.775 -13.945 1.430) 35.647 11.547 ( 27.672 2.983 -1.203) 27.858 12.177 ( 1.965 3.433 -0.095) 3.956 25.914 ( -1.006 -0.347 -0.076) 1.067 26.272 ( -3.359 1.406 -4.571) 5.844 35.612 ( 15.737 0.849 -0.239) 15.761======================= Grid point 1094 (217/224) =======================q-point: (-0.36 0.14 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.813 ( -7.610 -3.876 4.843) 9.818 2.996 ( 1.295 0.222 -8.999) 9.095 3.296 ( -3.046 -0.162 -1.202) 3.278 4.700 ( -2.193 0.691 0.058) 2.300 5.079 ( -12.744 5.527 1.433) 13.965 6.331 ( -5.764 -2.304 2.172) 6.577 8.124 ( -34.716 -6.805 0.983) 35.390 12.001 ( 23.014 1.476 -1.255) 23.095 12.264 ( 5.231 1.699 -0.151) 5.502 25.900 ( 0.065 -0.363 0.573) 0.681 26.228 ( -2.389 -0.330 -3.838) 4.533 35.929 ( 20.004 1.117 1.432) 20.086======================= Grid point 1102 (218/224) =======================q-point: ( 0.21 0.21 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.909 ( 0.528 8.644 3.129) 9.208 3.020 ( 3.401 1.093 -6.255) 7.203 3.355 ( 0.049 6.219 1.735) 6.456 4.734 ( 1.759 -0.442 -1.196) 2.173 5.341 ( 7.417 11.790 0.057) 13.929 6.365 ( 0.392 -0.632 0.499) 0.896 8.665 ( 16.434 27.778 0.849) 32.287 11.572 ( -14.174 -24.043 -0.770) 27.921 12.211 ( -1.081 -1.550 0.229) 1.903 25.906 ( 0.218 1.241 0.538) 1.370 26.279 ( 1.380 4.067 -2.606) 5.023 35.614 ( -8.890 -14.287 0.783) 16.846======================= Grid point 1103 (219/224) =======================q-point: ( 0.29 0.21 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.989 ( -0.350 7.253 1.102) 7.345 3.118 ( 4.806 2.922 -3.207) 6.475 3.414 ( -1.005 7.370 2.776) 7.939 4.751 ( 1.067 -1.170 -2.107) 2.635 5.541 ( 0.116 15.364 -0.186) 15.365 6.347 ( 0.992 -4.587 -0.689) 4.744 9.214 ( 20.739 19.329 0.431) 28.353 11.067 ( -16.281 -25.281 -0.208) 30.070 12.193 ( -1.294 1.731 0.520) 2.223 25.928 ( 0.478 1.739 0.644) 1.915 26.346 ( 0.797 5.311 -1.751) 5.648 35.366 ( -5.755 -10.331 -0.055) 11.826======================= Grid point 1104 (220/224) =======================q-point: ( 0.36 0.21 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.037 ( -1.567 5.907 -0.541) 6.135 3.202 ( 1.179 2.302 -1.531) 3.006 3.465 ( -0.821 6.134 1.827) 6.453 4.747 ( -0.051 -1.175 -1.796) 2.147 5.642 ( -6.801 16.916 -0.219) 18.233 6.322 ( 2.261 -5.810 -0.901) 6.299 9.711 ( 17.768 9.435 0.201) 20.119 10.575 ( -11.054 -21.184 0.142) 23.895 12.194 ( -1.812 3.404 0.616) 3.905 25.950 ( 0.012 1.484 0.489) 1.563 26.397 ( -1.045 5.044 -1.657) 5.412 35.230 ( -0.345 -6.336 -0.889) 6.407======================= Grid point 1105 (221/224) =======================q-point: (-0.57 0.21 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.051 ( -2.872 4.621 -1.952) 5.780 3.191 ( -3.457 -0.492 -0.398) 3.515 3.491 ( -2.316 3.778 -0.762) 4.497 4.733 ( -0.480 -0.470 -0.387) 0.775 5.643 ( -11.331 14.520 -0.258) 18.420 6.316 ( 3.393 -4.926 -0.353) 5.992 9.704 ( -17.493 -10.553 0.887) 20.449 10.581 ( 24.217 -1.132 -0.448) 24.247 12.195 ( -1.937 3.259 0.522) 3.827 25.953 ( -0.916 0.699 0.155) 1.163 26.402 ( -3.294 3.363 -2.169) 5.183 35.234 ( 6.063 -2.911 -1.255) 6.842======================= Grid point 1106 (222/224) =======================q-point: (-0.50 0.21 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.033 ( -3.419 2.336 -3.293) 5.290 3.085 ( -6.649 -2.321 0.033) 7.043 3.454 ( -4.763 0.911 -1.223) 5.001 4.727 ( -0.221 0.647 0.161) 0.702 5.540 ( -13.734 7.869 0.028) 15.828 6.339 ( 3.245 -2.415 0.193) 4.050 9.208 ( -27.182 -7.704 1.055) 28.272 11.071 ( 30.067 1.000 -0.679) 30.091 12.195 ( -0.775 1.820 0.343) 2.007 25.934 ( -1.543 -0.095 0.079) 1.548 26.355 ( -4.596 1.096 -2.706) 5.444 35.372 ( 12.087 -0.800 -0.714) 12.135======================= Grid point 1117 (223/224) =======================q-point: ( 0.29 0.29 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1080Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.107 ( 1.044 4.158 -1.216) 4.456 3.171 ( 2.826 2.578 -1.165) 3.999 3.522 ( 0.831 3.480 1.475) 3.870 4.734 ( 0.407 -0.423 -1.648) 1.750 5.809 ( 6.175 10.947 -0.225) 12.571 6.256 ( -2.170 -4.308 -0.798) 4.889 9.588 ( 11.236 19.009 0.576) 22.089 10.572 ( -14.284 -24.360 -0.114) 28.240 12.228 ( 0.833 1.508 0.636) 1.837 25.959 ( 0.571 1.239 0.304) 1.398 26.435 ( 1.758 3.388 -1.536) 4.115 35.202 ( -3.600 -5.976 -1.254) 7.089======================= Grid point 1118 (224/224) =======================q-point: ( 0.36 0.29 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 0.00e+00 2.01e-04 1.15e-04 Number of triplets: 1078Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.141 ( -2.121 4.287 -1.350) 4.970 3.208 ( 0.430 -1.407 -1.080) 1.825 3.551 ( -0.915 2.187 2.091) 3.161 4.733 ( -0.036 -0.258 -2.040) 2.057 5.926 ( -5.922 10.412 -0.211) 11.980 6.206 ( 3.010 -5.435 -1.071) 6.305 9.875 ( -4.323 7.166 0.402) 8.379 10.228 ( 7.483 -12.660 0.120) 14.707 12.244 ( -0.809 1.419 0.716) 1.783 25.972 ( -0.314 0.611 0.316) 0.756 26.469 ( -1.072 1.946 -1.262) 2.555 35.142 ( 1.423 -2.397 -1.579) 3.204=================== 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 3/25872 10.0 1914.073 1914.073 1600.654 -0.000 0.000 -0.000 3/25872 20.0 652.127 652.127 507.003 -0.000 0.000 -0.000 3/25872 30.0 238.995 238.995 186.374 -0.000 0.000 -0.000 3/25872 40.0 123.527 123.527 99.506 -0.000 0.000 -0.000 3/25872 50.0 80.676 80.676 65.625 -0.000 0.000 -0.000 3/25872 60.0 59.853 59.853 48.470 -0.000 0.000 -0.000 3/25872 70.0 47.842 47.842 38.275 -0.000 0.000 -0.000 3/25872 80.0 40.088 40.088 31.566 -0.000 0.000 -0.000 3/25872 90.0 34.673 34.673 26.835 -0.000 0.000 -0.000 3/25872 100.0 30.672 30.672 23.330 -0.000 0.000 -0.000 3/25872 110.0 27.585 27.585 20.635 -0.000 0.000 -0.000 3/25872 120.0 25.124 25.124 18.501 -0.000 0.000 -0.000 3/25872 130.0 23.110 23.110 16.772 -0.000 0.000 -0.000 3/25872 140.0 21.425 21.425 15.344 -0.000 0.000 -0.000 3/25872 150.0 19.992 19.992 14.145 -0.000 0.000 -0.000 3/25872 160.0 18.754 18.754 13.125 -0.000 0.000 -0.000 3/25872 170.0 17.673 17.673 12.246 -0.000 0.000 -0.000 3/25872 180.0 16.717 16.717 11.482 -0.000 0.000 -0.000 3/25872 190.0 15.867 15.867 10.812 -0.000 0.000 -0.000 3/25872 200.0 15.103 15.103 10.219 -0.000 0.000 -0.000 3/25872 210.0 14.414 14.414 9.691 -0.000 0.000 -0.000 3/25872 220.0 13.788 13.788 9.218 -0.000 0.000 -0.000 3/25872 230.0 13.216 13.216 8.792 -0.000 0.000 -0.000 3/25872 240.0 12.692 12.692 8.407 -0.000 0.000 -0.000 3/25872 250.0 12.209 12.209 8.057 -0.000 0.000 -0.000 3/25872 260.0 11.763 11.763 7.736 -0.000 0.000 -0.000 3/25872 270.0 11.350 11.350 7.443 -0.000 0.000 -0.000 3/25872 280.0 10.966 10.966 7.173 -0.000 0.000 -0.000 3/25872 290.0 10.608 10.608 6.924 -0.000 0.000 -0.000 3/25872 300.0 10.274 10.274 6.694 -0.000 0.000 -0.000 3/25872 310.0 9.961 9.961 6.479 -0.000 0.000 -0.000 3/25872 320.0 9.667 9.667 6.280 -0.000 0.000 -0.000 3/25872 330.0 9.391 9.391 6.094 -0.000 0.000 -0.000 3/25872 340.0 9.130 9.130 5.920 -0.000 0.000 -0.000 3/25872 350.0 8.884 8.884 5.757 -0.000 0.000 -0.000 3/25872 360.0 8.652 8.652 5.604 -0.000 0.000 -0.000 3/25872 370.0 8.432 8.432 5.459 -0.000 0.000 -0.000 3/25872 380.0 8.223 8.223 5.323 -0.000 0.000 -0.000 3/25872 390.0 8.025 8.025 5.194 -0.000 0.000 -0.000 3/25872 400.0 7.836 7.836 5.072 -0.000 0.000 -0.000 3/25872 410.0 7.657 7.657 4.957 -0.000 0.000 -0.000 3/25872 420.0 7.486 7.486 4.847 -0.000 0.000 -0.000 3/25872 430.0 7.322 7.322 4.742 -0.000 0.000 -0.000 3/25872 440.0 7.166 7.166 4.643 -0.000 0.000 -0.000 3/25872 450.0 7.017 7.017 4.548 -0.000 0.000 -0.000 3/25872 460.0 6.874 6.874 4.457 -0.000 0.000 -0.000 3/25872 470.0 6.737 6.737 4.371 -0.000 0.000 -0.000 3/25872 480.0 6.605 6.605 4.288 -0.000 0.000 -0.000 3/25872 490.0 6.479 6.479 4.208 -0.000 0.000 -0.000 3/25872 500.0 6.357 6.357 4.132 -0.000 0.000 -0.000 3/25872 510.0 6.241 6.241 4.059 -0.000 0.000 -0.000 3/25872 520.0 6.128 6.128 3.989 -0.000 0.000 -0.000 3/25872 530.0 6.020 6.020 3.921 -0.000 0.000 -0.000 3/25872 540.0 5.915 5.915 3.856 -0.000 0.000 -0.000 3/25872 550.0 5.815 5.815 3.793 -0.000 0.000 -0.000 3/25872 560.0 5.717 5.717 3.732 -0.000 0.000 -0.000 3/25872 570.0 5.624 5.624 3.674 -0.000 0.000 -0.000 3/25872 580.0 5.533 5.533 3.617 -0.000 0.000 -0.000 3/25872 590.0 5.445 5.445 3.562 -0.000 0.000 -0.000 3/25872 600.0 5.360 5.360 3.510 -0.000 0.000 -0.000 3/25872 610.0 5.277 5.277 3.458 -0.000 0.000 -0.000 3/25872 620.0 5.198 5.198 3.409 -0.000 0.000 -0.000 3/25872 630.0 5.120 5.120 3.361 -0.000 0.000 -0.000 3/25872 640.0 5.045 5.045 3.314 -0.000 0.000 -0.000 3/25872 650.0 4.973 4.973 3.269 -0.000 0.000 -0.000 3/25872 660.0 4.902 4.902 3.225 -0.000 0.000 -0.000 3/25872 670.0 4.833 4.833 3.183 -0.000 0.000 -0.000 3/25872 680.0 4.767 4.767 3.141 -0.000 0.000 -0.000 3/25872 690.0 4.702 4.702 3.101 -0.000 0.000 -0.000 3/25872 700.0 4.639 4.639 3.062 -0.000 0.000 -0.000 3/25872 710.0 4.577 4.577 3.024 -0.000 0.000 -0.000 3/25872 720.0 4.518 4.518 2.987 -0.000 0.000 -0.000 3/25872 730.0 4.459 4.459 2.951 -0.000 0.000 -0.000 3/25872 740.0 4.403 4.403 2.915 -0.000 0.000 -0.000 3/25872 750.0 4.348 4.348 2.881 -0.000 0.000 -0.000 3/25872 760.0 4.294 4.294 2.848 -0.000 0.000 -0.000 3/25872 770.0 4.241 4.241 2.815 -0.000 0.000 -0.000 3/25872 780.0 4.190 4.190 2.783 -0.000 0.000 -0.000 3/25872 790.0 4.140 4.140 2.752 -0.000 0.000 -0.000 3/25872 800.0 4.092 4.092 2.722 -0.000 0.000 -0.000 3/25872 810.0 4.044 4.044 2.692 -0.000 0.000 -0.000 3/25872 820.0 3.998 3.998 2.663 -0.000 0.000 -0.000 3/25872 830.0 3.952 3.952 2.635 -0.000 0.000 -0.000 3/25872 840.0 3.908 3.908 2.607 -0.000 0.000 -0.000 3/25872 850.0 3.865 3.865 2.580 -0.000 0.000 -0.000 3/25872 860.0 3.822 3.822 2.554 -0.000 0.000 -0.000 3/25872 870.0 3.781 3.781 2.528 -0.000 0.000 -0.000 3/25872 880.0 3.740 3.740 2.502 -0.000 0.000 -0.000 3/25872 890.0 3.701 3.701 2.478 -0.000 0.000 -0.000 3/25872 900.0 3.662 3.662 2.453 -0.000 0.000 -0.000 3/25872 910.0 3.624 3.624 2.430 -0.000 0.000 -0.000 3/25872 920.0 3.587 3.587 2.406 -0.000 0.000 -0.000 3/25872 930.0 3.550 3.550 2.383 -0.000 0.000 -0.000 3/25872 940.0 3.515 3.515 2.361 -0.000 0.000 -0.000 3/25872 950.0 3.480 3.480 2.339 -0.000 0.000 -0.000 3/25872 960.0 3.445 3.445 2.317 -0.000 0.000 -0.000 3/25872 970.0 3.412 3.412 2.296 -0.000 0.000 -0.000 3/25872 980.0 3.379 3.379 2.276 -0.000 0.000 -0.000 3/25872 990.0 3.347 3.347 2.255 -0.000 0.000 -0.000 3/25872 1000.0 3.315 3.315 2.235 -0.000 0.000 -0.000 3/25872Thermal conductivity related properties were written into "kappa-m141411.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 18:56:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|