# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/f7a3fb86-f787-493c-a476-3ef3194b9432/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 Yb(SmS2)2 / I-42d (122) / materials id 675677](https://mdr.nims.go.jp/datasets/25c3683c-780d-4d0e-b6f8-34ee1d83e4d9) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:39:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -4.157114099999999 4.157114099999999 4.163230095000000 b 4.157114099999999 -4.157114099999999 4.163230095000000 c 4.157114099999999 4.157114099999999 -4.163230095000000Atomic positions (fractional): *1 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 2 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 *3 Sm 0.37500000000000 0.99729675751338 0.12229675751338 150.360 4 Sm 0.00270324248662 0.12500000000000 0.37770324248662 150.360 5 Sm 0.87500000000000 0.25270324248662 0.87770324248662 150.360 6 Sm 0.74729675751338 0.62500000000000 0.62229675751338 150.360 *7 S 0.62457203193292 0.87603210612241 0.89827477438301 32.065 8 S 0.62603210612241 0.87457203193292 0.39827477438301 32.065 9 S 0.12542796806708 0.52370274245009 0.75146007418949 32.065 10 S 0.47629725754991 0.22775733173940 0.60172522561699 32.065 11 S 0.27370274245009 0.37542796806708 0.25146007418949 32.065 12 S 0.97775733173940 0.72629725754991 0.10172522561699 32.065 13 S 0.12396789387759 0.02224266826060 0.74853992581051 32.065 14 S 0.77224266826060 0.37396789387759 0.24853992581051 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.314228199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.314228199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.326460190000001Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 2 Yb 0.00000000000000 0.50000000000000 0.75000000000000 173.054 > 2 3 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 1 4 Yb 0.50000000000000 0.00000000000000 0.25000000000000 173.054 > 2 *5 Sm 0.37229675751338 0.75000000000000 0.62500000000000 150.360 > 3 6 Sm 0.25000000000000 0.12770324248662 0.87500000000000 150.360 > 4 7 Sm 0.12770324248662 0.75000000000000 0.12500000000000 150.360 > 5 8 Sm 0.25000000000000 0.37229675751338 0.37500000000000 150.360 > 6 9 Sm 0.87229675751338 0.25000000000000 0.12500000000000 150.360 > 3 10 Sm 0.75000000000000 0.62770324248662 0.37500000000000 150.360 > 4 11 Sm 0.62770324248662 0.25000000000000 0.62500000000000 150.360 > 5 12 Sm 0.75000000000000 0.87229675751338 0.87500000000000 150.360 > 6 *13 S 0.57486742428625 0.32340735009676 0.30116468183616 32.065 > 7 14 S 0.32340735009676 0.07486742428625 0.55116468183616 32.065 > 8 15 S 0.57486742428625 0.17659264990324 0.94883531816384 32.065 > 9 16 S 0.17659264990324 0.42513257571375 0.05116468183616 32.065 > 10 17 S 0.17659264990324 0.07486742428625 0.19883531816384 32.065 > 11 18 S 0.92513257571375 0.17659264990324 0.80116468183616 32.065 > 12 19 S 0.32340735009676 0.42513257571375 0.69883531816384 32.065 > 13 20 S 0.92513257571375 0.32340735009676 0.44883531816384 32.065 > 14 21 S 0.07486742428625 0.82340735009676 0.80116468183616 32.065 > 7 22 S 0.82340735009676 0.57486742428625 0.05116468183616 32.065 > 8 23 S 0.07486742428625 0.67659264990324 0.44883531816384 32.065 > 9 24 S 0.67659264990324 0.92513257571375 0.55116468183616 32.065 > 10 25 S 0.67659264990324 0.57486742428625 0.69883531816384 32.065 > 11 26 S 0.42513257571375 0.67659264990324 0.30116468183616 32.065 > 12 27 S 0.82340735009676 0.92513257571375 0.19883531816384 32.065 > 13 28 S 0.42513257571375 0.82340735009676 0.94883531816384 32.065 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 16.628456399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.628456399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.326460190000001Atomic positions (fractional): *1 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 5 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 2 6 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 2 7 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 2 8 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 2 9 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 13 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 2 14 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 2 15 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 2 16 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 2 *17 Sm 0.18614837875669 0.37500000000000 0.62500000000000 150.360 > 3 18 Sm 0.68614837875669 0.37500000000000 0.62500000000000 150.360 > 3 19 Sm 0.18614837875669 0.87500000000000 0.62500000000000 150.360 > 3 20 Sm 0.68614837875669 0.87500000000000 0.62500000000000 150.360 > 3 21 Sm 0.12500000000000 0.06385162124331 0.87500000000000 150.360 > 4 22 Sm 0.62500000000000 0.06385162124331 0.87500000000000 150.360 > 4 23 Sm 0.12500000000000 0.56385162124331 0.87500000000000 150.360 > 4 24 Sm 0.62500000000000 0.56385162124331 0.87500000000000 150.360 > 4 25 Sm 0.06385162124331 0.37500000000000 0.12500000000000 150.360 > 5 26 Sm 0.56385162124331 0.37500000000000 0.12500000000000 150.360 > 5 27 Sm 0.06385162124331 0.87500000000000 0.12500000000000 150.360 > 5 28 Sm 0.56385162124331 0.87500000000000 0.12500000000000 150.360 > 5 29 Sm 0.12500000000000 0.18614837875669 0.37500000000000 150.360 > 6 30 Sm 0.62500000000000 0.18614837875669 0.37500000000000 150.360 > 6 31 Sm 0.12500000000000 0.68614837875669 0.37500000000000 150.360 > 6 32 Sm 0.62500000000000 0.68614837875669 0.37500000000000 150.360 > 6 33 Sm 0.43614837875669 0.12500000000000 0.12500000000000 150.360 > 3 34 Sm 0.93614837875669 0.12500000000000 0.12500000000000 150.360 > 3 35 Sm 0.43614837875669 0.62500000000000 0.12500000000000 150.360 > 3 36 Sm 0.93614837875669 0.62500000000000 0.12500000000000 150.360 > 3 37 Sm 0.37500000000000 0.31385162124331 0.37500000000000 150.360 > 4 38 Sm 0.87500000000000 0.31385162124331 0.37500000000000 150.360 > 4 39 Sm 0.37500000000000 0.81385162124331 0.37500000000000 150.360 > 4 40 Sm 0.87500000000000 0.81385162124331 0.37500000000000 150.360 > 4 41 Sm 0.31385162124331 0.12500000000000 0.62500000000000 150.360 > 5 42 Sm 0.81385162124331 0.12500000000000 0.62500000000000 150.360 > 5 43 Sm 0.31385162124331 0.62500000000000 0.62500000000000 150.360 > 5 44 Sm 0.81385162124331 0.62500000000000 0.62500000000000 150.360 > 5 45 Sm 0.37500000000000 0.43614837875669 0.87500000000000 150.360 > 6 46 Sm 0.87500000000000 0.43614837875669 0.87500000000000 150.360 > 6 47 Sm 0.37500000000000 0.93614837875669 0.87500000000000 150.360 > 6 48 Sm 0.87500000000000 0.93614837875669 0.87500000000000 150.360 > 6 *49 S 0.28743371214312 0.16170367504838 0.30116468183616 32.065 > 7 50 S 0.78743371214312 0.16170367504838 0.30116468183616 32.065 > 7 51 S 0.28743371214312 0.66170367504838 0.30116468183616 32.065 > 7 52 S 0.78743371214312 0.66170367504838 0.30116468183616 32.065 > 7 53 S 0.16170367504838 0.03743371214312 0.55116468183616 32.065 > 8 54 S 0.66170367504838 0.03743371214312 0.55116468183616 32.065 > 8 55 S 0.16170367504838 0.53743371214312 0.55116468183616 32.065 > 8 56 S 0.66170367504838 0.53743371214312 0.55116468183616 32.065 > 8 57 S 0.28743371214312 0.08829632495162 0.94883531816384 32.065 > 9 58 S 0.78743371214312 0.08829632495162 0.94883531816384 32.065 > 9 59 S 0.28743371214312 0.58829632495162 0.94883531816384 32.065 > 9 60 S 0.78743371214312 0.58829632495162 0.94883531816384 32.065 > 9 61 S 0.08829632495162 0.21256628785688 0.05116468183616 32.065 > 10 62 S 0.58829632495162 0.21256628785688 0.05116468183616 32.065 > 10 63 S 0.08829632495162 0.71256628785688 0.05116468183616 32.065 > 10 64 S 0.58829632495162 0.71256628785688 0.05116468183616 32.065 > 10 65 S 0.08829632495162 0.03743371214312 0.19883531816384 32.065 > 11 66 S 0.58829632495162 0.03743371214312 0.19883531816384 32.065 > 11 67 S 0.08829632495162 0.53743371214312 0.19883531816384 32.065 > 11 68 S 0.58829632495162 0.53743371214312 0.19883531816384 32.065 > 11 69 S 0.46256628785688 0.08829632495162 0.80116468183616 32.065 > 12 70 S 0.96256628785688 0.08829632495162 0.80116468183616 32.065 > 12 71 S 0.46256628785688 0.58829632495162 0.80116468183616 32.065 > 12 72 S 0.96256628785688 0.58829632495162 0.80116468183616 32.065 > 12 73 S 0.16170367504838 0.21256628785688 0.69883531816384 32.065 > 13 74 S 0.66170367504838 0.21256628785688 0.69883531816384 32.065 > 13 75 S 0.16170367504838 0.71256628785688 0.69883531816384 32.065 > 13 76 S 0.66170367504838 0.71256628785688 0.69883531816384 32.065 > 13 77 S 0.46256628785688 0.16170367504838 0.44883531816384 32.065 > 14 78 S 0.96256628785688 0.16170367504838 0.44883531816384 32.065 > 14 79 S 0.46256628785688 0.66170367504838 0.44883531816384 32.065 > 14 80 S 0.96256628785688 0.66170367504838 0.44883531816384 32.065 > 14 81 S 0.03743371214312 0.41170367504838 0.80116468183616 32.065 > 7 82 S 0.53743371214312 0.41170367504838 0.80116468183616 32.065 > 7 83 S 0.03743371214312 0.91170367504838 0.80116468183616 32.065 > 7 84 S 0.53743371214312 0.91170367504838 0.80116468183616 32.065 > 7 85 S 0.41170367504838 0.28743371214312 0.05116468183616 32.065 > 8 86 S 0.91170367504838 0.28743371214312 0.05116468183616 32.065 > 8 87 S 0.41170367504838 0.78743371214312 0.05116468183616 32.065 > 8 88 S 0.91170367504838 0.78743371214312 0.05116468183616 32.065 > 8 89 S 0.03743371214312 0.33829632495162 0.44883531816384 32.065 > 9 90 S 0.53743371214312 0.33829632495162 0.44883531816384 32.065 > 9 91 S 0.03743371214312 0.83829632495162 0.44883531816384 32.065 > 9 92 S 0.53743371214312 0.83829632495162 0.44883531816384 32.065 > 9 93 S 0.33829632495162 0.46256628785688 0.55116468183616 32.065 > 10 94 S 0.83829632495162 0.46256628785688 0.55116468183616 32.065 > 10 95 S 0.33829632495162 0.96256628785688 0.55116468183616 32.065 > 10 96 S 0.83829632495162 0.96256628785688 0.55116468183616 32.065 > 10 97 S 0.33829632495162 0.28743371214312 0.69883531816384 32.065 > 11 98 S 0.83829632495162 0.28743371214312 0.69883531816384 32.065 > 11 99 S 0.33829632495162 0.78743371214312 0.69883531816384 32.065 > 11 100 S 0.83829632495162 0.78743371214312 0.69883531816384 32.065 > 11 101 S 0.21256628785688 0.33829632495162 0.30116468183616 32.065 > 12 102 S 0.71256628785688 0.33829632495162 0.30116468183616 32.065 > 12 103 S 0.21256628785688 0.83829632495162 0.30116468183616 32.065 > 12 104 S 0.71256628785688 0.83829632495162 0.30116468183616 32.065 > 12 105 S 0.41170367504838 0.46256628785688 0.19883531816384 32.065 > 13 106 S 0.91170367504838 0.46256628785688 0.19883531816384 32.065 > 13 107 S 0.41170367504838 0.96256628785688 0.19883531816384 32.065 > 13 108 S 0.91170367504838 0.96256628785688 0.19883531816384 32.065 > 13 109 S 0.21256628785688 0.41170367504838 0.94883531816384 32.065 > 14 110 S 0.71256628785688 0.41170367504838 0.94883531816384 32.065 > 14 111 S 0.21256628785688 0.91170367504838 0.94883531816384 32.065 > 14 112 S 0.71256628785688 0.91170367504838 0.94883531816384 32.065 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.4084390 0.0000000 0.0000000 0.0000000 8.4084390 0.0000000 0.0000000 0.0000000 8.4017270-------------------------- Born effective charges -------------------------- 1 Yb 2.4667522 -0.0721664 0.0000000 0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 2 Yb 2.4667522 0.0721664 0.0000000 -0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 3 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 0.2317501 -0.0000000 0.1714247 3.7978627 4 Sm 4.1854824 0.0000000 -0.2317501 0.0000000 3.8622935 0.0000000 -0.1714247 -0.0000000 3.7978627 5 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 -0.2317501 -0.0000000 -0.1714247 3.7978627 6 Sm 4.1854824 0.0000000 0.2317501 0.0000000 3.8622935 0.0000000 0.1714247 -0.0000000 3.7978627 7 S -2.9365799 -0.1219313 0.2515870 -0.1590392 -2.3206842 0.1649101 0.3917515 0.0546558 -2.5966869 8 S -2.3206842 -0.1590392 0.1649101 -0.1219313 -2.9365799 0.2515870 0.0546558 0.3917515 -2.5966869 9 S -2.9365799 0.1219313 -0.2515870 0.1590392 -2.3206842 0.1649101 -0.3917515 0.0546558 -2.5966869 10 S -2.3206842 -0.1590392 -0.1649101 -0.1219313 -2.9365799 -0.2515870 -0.0546558 -0.3917515 -2.5966869 11 S -2.3206842 0.1590392 0.1649101 0.1219313 -2.9365799 -0.2515870 0.0546558 -0.3917515 -2.5966869 12 S -2.9365799 -0.1219313 -0.2515870 -0.1590392 -2.3206842 -0.1649101 -0.3917515 -0.0546558 -2.5966869 13 S -2.3206842 0.1590392 -0.1649101 0.1219313 -2.9365799 0.2515870 -0.0546558 0.3917515 -2.5966869 14 S -2.9365799 0.1219313 0.2515870 0.1590392 -2.3206842 -0.1649101 0.3917515 -0.0546558 -2.5966869----------------------------------------------------------------------------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: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 240 - Time: 1.033Solver_block: 200 / 240 - Time: 0.999Solver_block: 240 / 240 - Time: 0.464Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.514--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:39:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:39:32]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.157114099999999 4.157114099999999 4.163230095000000 b 4.157114099999999 -4.157114099999999 4.163230095000000 c 4.157114099999999 4.157114099999999 -4.163230095000000Atomic positions (fractional): 1 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 2 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 3 Sm 0.37500000000000 0.99729675751338 0.12229675751338 150.360 4 Sm 0.00270324248662 0.12500000000000 0.37770324248662 150.360 5 Sm 0.87500000000000 0.25270324248662 0.87770324248662 150.360 6 Sm 0.74729675751338 0.62500000000000 0.62229675751338 150.360 7 S 0.62457203193292 0.87603210612241 0.89827477438301 32.065 8 S 0.62603210612241 0.87457203193292 0.39827477438301 32.065 9 S 0.12542796806708 0.52370274245009 0.75146007418949 32.065 10 S 0.47629725754991 0.22775733173940 0.60172522561699 32.065 11 S 0.27370274245009 0.37542796806708 0.25146007418949 32.065 12 S 0.97775733173940 0.72629725754991 0.10172522561699 32.065 13 S 0.12396789387759 0.02224266826060 0.74853992581051 32.065 14 S 0.77224266826060 0.37396789387759 0.24853992581051 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.628456399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.628456399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.326460190000001Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 5 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 5 6 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 5 7 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 5 8 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 13 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 5 14 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 5 15 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 5 16 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 5 17 Sm 0.18614837875669 0.37500000000000 0.62500000000000 150.360 > 17 18 Sm 0.68614837875669 0.37500000000000 0.62500000000000 150.360 > 17 19 Sm 0.18614837875669 0.87500000000000 0.62500000000000 150.360 > 17 20 Sm 0.68614837875669 0.87500000000000 0.62500000000000 150.360 > 17 21 Sm 0.12500000000000 0.06385162124331 0.87500000000000 150.360 > 21 22 Sm 0.62500000000000 0.06385162124331 0.87500000000000 150.360 > 21 23 Sm 0.12500000000000 0.56385162124331 0.87500000000000 150.360 > 21 24 Sm 0.62500000000000 0.56385162124331 0.87500000000000 150.360 > 21 25 Sm 0.06385162124331 0.37500000000000 0.12500000000000 150.360 > 25 26 Sm 0.56385162124331 0.37500000000000 0.12500000000000 150.360 > 25 27 Sm 0.06385162124331 0.87500000000000 0.12500000000000 150.360 > 25 28 Sm 0.56385162124331 0.87500000000000 0.12500000000000 150.360 > 25 29 Sm 0.12500000000000 0.18614837875669 0.37500000000000 150.360 > 29 30 Sm 0.62500000000000 0.18614837875669 0.37500000000000 150.360 > 29 31 Sm 0.12500000000000 0.68614837875669 0.37500000000000 150.360 > 29 32 Sm 0.62500000000000 0.68614837875669 0.37500000000000 150.360 > 29 33 Sm 0.43614837875669 0.12500000000000 0.12500000000000 150.360 > 17 34 Sm 0.93614837875669 0.12500000000000 0.12500000000000 150.360 > 17 35 Sm 0.43614837875669 0.62500000000000 0.12500000000000 150.360 > 17 36 Sm 0.93614837875669 0.62500000000000 0.12500000000000 150.360 > 17 37 Sm 0.37500000000000 0.31385162124331 0.37500000000000 150.360 > 21 38 Sm 0.87500000000000 0.31385162124331 0.37500000000000 150.360 > 21 39 Sm 0.37500000000000 0.81385162124331 0.37500000000000 150.360 > 21 40 Sm 0.87500000000000 0.81385162124331 0.37500000000000 150.360 > 21 41 Sm 0.31385162124331 0.12500000000000 0.62500000000000 150.360 > 25 42 Sm 0.81385162124331 0.12500000000000 0.62500000000000 150.360 > 25 43 Sm 0.31385162124331 0.62500000000000 0.62500000000000 150.360 > 25 44 Sm 0.81385162124331 0.62500000000000 0.62500000000000 150.360 > 25 45 Sm 0.37500000000000 0.43614837875669 0.87500000000000 150.360 > 29 46 Sm 0.87500000000000 0.43614837875669 0.87500000000000 150.360 > 29 47 Sm 0.37500000000000 0.93614837875669 0.87500000000000 150.360 > 29 48 Sm 0.87500000000000 0.93614837875669 0.87500000000000 150.360 > 29 49 S 0.28743371214312 0.16170367504838 0.30116468183616 32.065 > 49 50 S 0.78743371214312 0.16170367504838 0.30116468183616 32.065 > 49 51 S 0.28743371214312 0.66170367504838 0.30116468183616 32.065 > 49 52 S 0.78743371214312 0.66170367504838 0.30116468183616 32.065 > 49 53 S 0.16170367504838 0.03743371214312 0.55116468183616 32.065 > 53 54 S 0.66170367504838 0.03743371214312 0.55116468183616 32.065 > 53 55 S 0.16170367504838 0.53743371214312 0.55116468183616 32.065 > 53 56 S 0.66170367504838 0.53743371214312 0.55116468183616 32.065 > 53 57 S 0.28743371214312 0.08829632495162 0.94883531816384 32.065 > 57 58 S 0.78743371214312 0.08829632495162 0.94883531816384 32.065 > 57 59 S 0.28743371214312 0.58829632495162 0.94883531816384 32.065 > 57 60 S 0.78743371214312 0.58829632495162 0.94883531816384 32.065 > 57 61 S 0.08829632495162 0.21256628785688 0.05116468183616 32.065 > 61 62 S 0.58829632495162 0.21256628785688 0.05116468183616 32.065 > 61 63 S 0.08829632495162 0.71256628785688 0.05116468183616 32.065 > 61 64 S 0.58829632495162 0.71256628785688 0.05116468183616 32.065 > 61 65 S 0.08829632495162 0.03743371214312 0.19883531816384 32.065 > 65 66 S 0.58829632495162 0.03743371214312 0.19883531816384 32.065 > 65 67 S 0.08829632495162 0.53743371214312 0.19883531816384 32.065 > 65 68 S 0.58829632495162 0.53743371214312 0.19883531816384 32.065 > 65 69 S 0.46256628785688 0.08829632495162 0.80116468183616 32.065 > 69 70 S 0.96256628785688 0.08829632495162 0.80116468183616 32.065 > 69 71 S 0.46256628785688 0.58829632495162 0.80116468183616 32.065 > 69 72 S 0.96256628785688 0.58829632495162 0.80116468183616 32.065 > 69 73 S 0.16170367504838 0.21256628785688 0.69883531816384 32.065 > 73 74 S 0.66170367504838 0.21256628785688 0.69883531816384 32.065 > 73 75 S 0.16170367504838 0.71256628785688 0.69883531816384 32.065 > 73 76 S 0.66170367504838 0.71256628785688 0.69883531816384 32.065 > 73 77 S 0.46256628785688 0.16170367504838 0.44883531816384 32.065 > 77 78 S 0.96256628785688 0.16170367504838 0.44883531816384 32.065 > 77 79 S 0.46256628785688 0.66170367504838 0.44883531816384 32.065 > 77 80 S 0.96256628785688 0.66170367504838 0.44883531816384 32.065 > 77 81 S 0.03743371214312 0.41170367504838 0.80116468183616 32.065 > 49 82 S 0.53743371214312 0.41170367504838 0.80116468183616 32.065 > 49 83 S 0.03743371214312 0.91170367504838 0.80116468183616 32.065 > 49 84 S 0.53743371214312 0.91170367504838 0.80116468183616 32.065 > 49 85 S 0.41170367504838 0.28743371214312 0.05116468183616 32.065 > 53 86 S 0.91170367504838 0.28743371214312 0.05116468183616 32.065 > 53 87 S 0.41170367504838 0.78743371214312 0.05116468183616 32.065 > 53 88 S 0.91170367504838 0.78743371214312 0.05116468183616 32.065 > 53 89 S 0.03743371214312 0.33829632495162 0.44883531816384 32.065 > 57 90 S 0.53743371214312 0.33829632495162 0.44883531816384 32.065 > 57 91 S 0.03743371214312 0.83829632495162 0.44883531816384 32.065 > 57 92 S 0.53743371214312 0.83829632495162 0.44883531816384 32.065 > 57 93 S 0.33829632495162 0.46256628785688 0.55116468183616 32.065 > 61 94 S 0.83829632495162 0.46256628785688 0.55116468183616 32.065 > 61 95 S 0.33829632495162 0.96256628785688 0.55116468183616 32.065 > 61 96 S 0.83829632495162 0.96256628785688 0.55116468183616 32.065 > 61 97 S 0.33829632495162 0.28743371214312 0.69883531816384 32.065 > 65 98 S 0.83829632495162 0.28743371214312 0.69883531816384 32.065 > 65 99 S 0.33829632495162 0.78743371214312 0.69883531816384 32.065 > 65 100 S 0.83829632495162 0.78743371214312 0.69883531816384 32.065 > 65 101 S 0.21256628785688 0.33829632495162 0.30116468183616 32.065 > 69 102 S 0.71256628785688 0.33829632495162 0.30116468183616 32.065 > 69 103 S 0.21256628785688 0.83829632495162 0.30116468183616 32.065 > 69 104 S 0.71256628785688 0.83829632495162 0.30116468183616 32.065 > 69 105 S 0.41170367504838 0.46256628785688 0.19883531816384 32.065 > 73 106 S 0.91170367504838 0.46256628785688 0.19883531816384 32.065 > 73 107 S 0.41170367504838 0.96256628785688 0.19883531816384 32.065 > 73 108 S 0.91170367504838 0.96256628785688 0.19883531816384 32.065 > 73 109 S 0.21256628785688 0.41170367504838 0.94883531816384 32.065 > 77 110 S 0.71256628785688 0.41170367504838 0.94883531816384 32.065 > 77 111 S 0.21256628785688 0.91170367504838 0.94883531816384 32.065 > 77 112 S 0.71256628785688 0.91170367504838 0.94883531816384 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.4084390 0.0000000 0.0000000 0.0000000 8.4084390 0.0000000 0.0000000 0.0000000 8.4017270-------------------------- Born effective charges -------------------------- 1 Yb 2.4667522 -0.0721664 0.0000000 0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 2 Yb 2.4667522 0.0721664 0.0000000 -0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 3 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 0.2317501 -0.0000000 0.1714247 3.7978627 4 Sm 4.1854824 0.0000000 -0.2317501 0.0000000 3.8622935 0.0000000 -0.1714247 -0.0000000 3.7978627 5 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 -0.2317501 -0.0000000 -0.1714247 3.7978627 6 Sm 4.1854824 0.0000000 0.2317501 0.0000000 3.8622935 0.0000000 0.1714247 -0.0000000 3.7978627 7 S -2.9365799 -0.1219313 0.2515870 -0.1590392 -2.3206842 0.1649101 0.3917515 0.0546558 -2.5966869 8 S -2.3206842 -0.1590392 0.1649101 -0.1219313 -2.9365799 0.2515870 0.0546558 0.3917515 -2.5966869 9 S -2.9365799 0.1219313 -0.2515870 0.1590392 -2.3206842 0.1649101 -0.3917515 0.0546558 -2.5966869 10 S -2.3206842 -0.1590392 -0.1649101 -0.1219313 -2.9365799 -0.2515870 -0.0546558 -0.3917515 -2.5966869 11 S -2.3206842 0.1590392 0.1649101 0.1219313 -2.9365799 -0.2515870 0.0546558 -0.3917515 -2.5966869 12 S -2.9365799 -0.1219313 -0.2515870 -0.1590392 -2.3206842 -0.1649101 -0.3917515 -0.0546558 -2.5966869 13 S -2.3206842 0.1590392 -0.1649101 0.1219313 -2.9365799 0.2515870 -0.0546558 0.3917515 -2.5966869 14 S -2.9365799 0.1219313 0.2515870 0.1590392 -2.3206842 -0.1649101 0.3917515 -0.0546558 -2.5966869----------------------------------------------------------------------------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[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 21:39:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:39:44]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.157114099999999 4.157114099999999 4.163230095000000 b 4.157114099999999 -4.157114099999999 4.163230095000000 c 4.157114099999999 4.157114099999999 -4.163230095000000Atomic positions (fractional): 1 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 2 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 3 Sm 0.37500000000000 0.99729675751338 0.12229675751338 150.360 4 Sm 0.00270324248662 0.12500000000000 0.37770324248662 150.360 5 Sm 0.87500000000000 0.25270324248662 0.87770324248662 150.360 6 Sm 0.74729675751338 0.62500000000000 0.62229675751338 150.360 7 S 0.62457203193292 0.87603210612241 0.89827477438301 32.065 8 S 0.62603210612241 0.87457203193292 0.39827477438301 32.065 9 S 0.12542796806708 0.52370274245009 0.75146007418949 32.065 10 S 0.47629725754991 0.22775733173940 0.60172522561699 32.065 11 S 0.27370274245009 0.37542796806708 0.25146007418949 32.065 12 S 0.97775733173940 0.72629725754991 0.10172522561699 32.065 13 S 0.12396789387759 0.02224266826060 0.74853992581051 32.065 14 S 0.77224266826060 0.37396789387759 0.24853992581051 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.628456399999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.628456399999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.326460190000001Atomic positions (fractional): 1 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 1 2 Yb 0.50000000000000 0.00000000000000 0.50000000000000 173.054 > 1 3 Yb 0.00000000000000 0.50000000000000 0.50000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 1 5 Yb 0.00000000000000 0.25000000000000 0.75000000000000 173.054 > 5 6 Yb 0.50000000000000 0.25000000000000 0.75000000000000 173.054 > 5 7 Yb 0.00000000000000 0.75000000000000 0.75000000000000 173.054 > 5 8 Yb 0.50000000000000 0.75000000000000 0.75000000000000 173.054 > 5 9 Yb 0.25000000000000 0.25000000000000 0.00000000000000 173.054 > 1 10 Yb 0.75000000000000 0.25000000000000 0.00000000000000 173.054 > 1 11 Yb 0.25000000000000 0.75000000000000 0.00000000000000 173.054 > 1 12 Yb 0.75000000000000 0.75000000000000 0.00000000000000 173.054 > 1 13 Yb 0.25000000000000 0.00000000000000 0.25000000000000 173.054 > 5 14 Yb 0.75000000000000 0.00000000000000 0.25000000000000 173.054 > 5 15 Yb 0.25000000000000 0.50000000000000 0.25000000000000 173.054 > 5 16 Yb 0.75000000000000 0.50000000000000 0.25000000000000 173.054 > 5 17 Sm 0.18614837875669 0.37500000000000 0.62500000000000 150.360 > 17 18 Sm 0.68614837875669 0.37500000000000 0.62500000000000 150.360 > 17 19 Sm 0.18614837875669 0.87500000000000 0.62500000000000 150.360 > 17 20 Sm 0.68614837875669 0.87500000000000 0.62500000000000 150.360 > 17 21 Sm 0.12500000000000 0.06385162124331 0.87500000000000 150.360 > 21 22 Sm 0.62500000000000 0.06385162124331 0.87500000000000 150.360 > 21 23 Sm 0.12500000000000 0.56385162124331 0.87500000000000 150.360 > 21 24 Sm 0.62500000000000 0.56385162124331 0.87500000000000 150.360 > 21 25 Sm 0.06385162124331 0.37500000000000 0.12500000000000 150.360 > 25 26 Sm 0.56385162124331 0.37500000000000 0.12500000000000 150.360 > 25 27 Sm 0.06385162124331 0.87500000000000 0.12500000000000 150.360 > 25 28 Sm 0.56385162124331 0.87500000000000 0.12500000000000 150.360 > 25 29 Sm 0.12500000000000 0.18614837875669 0.37500000000000 150.360 > 29 30 Sm 0.62500000000000 0.18614837875669 0.37500000000000 150.360 > 29 31 Sm 0.12500000000000 0.68614837875669 0.37500000000000 150.360 > 29 32 Sm 0.62500000000000 0.68614837875669 0.37500000000000 150.360 > 29 33 Sm 0.43614837875669 0.12500000000000 0.12500000000000 150.360 > 17 34 Sm 0.93614837875669 0.12500000000000 0.12500000000000 150.360 > 17 35 Sm 0.43614837875669 0.62500000000000 0.12500000000000 150.360 > 17 36 Sm 0.93614837875669 0.62500000000000 0.12500000000000 150.360 > 17 37 Sm 0.37500000000000 0.31385162124331 0.37500000000000 150.360 > 21 38 Sm 0.87500000000000 0.31385162124331 0.37500000000000 150.360 > 21 39 Sm 0.37500000000000 0.81385162124331 0.37500000000000 150.360 > 21 40 Sm 0.87500000000000 0.81385162124331 0.37500000000000 150.360 > 21 41 Sm 0.31385162124331 0.12500000000000 0.62500000000000 150.360 > 25 42 Sm 0.81385162124331 0.12500000000000 0.62500000000000 150.360 > 25 43 Sm 0.31385162124331 0.62500000000000 0.62500000000000 150.360 > 25 44 Sm 0.81385162124331 0.62500000000000 0.62500000000000 150.360 > 25 45 Sm 0.37500000000000 0.43614837875669 0.87500000000000 150.360 > 29 46 Sm 0.87500000000000 0.43614837875669 0.87500000000000 150.360 > 29 47 Sm 0.37500000000000 0.93614837875669 0.87500000000000 150.360 > 29 48 Sm 0.87500000000000 0.93614837875669 0.87500000000000 150.360 > 29 49 S 0.28743371214312 0.16170367504838 0.30116468183616 32.065 > 49 50 S 0.78743371214312 0.16170367504838 0.30116468183616 32.065 > 49 51 S 0.28743371214312 0.66170367504838 0.30116468183616 32.065 > 49 52 S 0.78743371214312 0.66170367504838 0.30116468183616 32.065 > 49 53 S 0.16170367504838 0.03743371214312 0.55116468183616 32.065 > 53 54 S 0.66170367504838 0.03743371214312 0.55116468183616 32.065 > 53 55 S 0.16170367504838 0.53743371214312 0.55116468183616 32.065 > 53 56 S 0.66170367504838 0.53743371214312 0.55116468183616 32.065 > 53 57 S 0.28743371214312 0.08829632495162 0.94883531816384 32.065 > 57 58 S 0.78743371214312 0.08829632495162 0.94883531816384 32.065 > 57 59 S 0.28743371214312 0.58829632495162 0.94883531816384 32.065 > 57 60 S 0.78743371214312 0.58829632495162 0.94883531816384 32.065 > 57 61 S 0.08829632495162 0.21256628785688 0.05116468183616 32.065 > 61 62 S 0.58829632495162 0.21256628785688 0.05116468183616 32.065 > 61 63 S 0.08829632495162 0.71256628785688 0.05116468183616 32.065 > 61 64 S 0.58829632495162 0.71256628785688 0.05116468183616 32.065 > 61 65 S 0.08829632495162 0.03743371214312 0.19883531816384 32.065 > 65 66 S 0.58829632495162 0.03743371214312 0.19883531816384 32.065 > 65 67 S 0.08829632495162 0.53743371214312 0.19883531816384 32.065 > 65 68 S 0.58829632495162 0.53743371214312 0.19883531816384 32.065 > 65 69 S 0.46256628785688 0.08829632495162 0.80116468183616 32.065 > 69 70 S 0.96256628785688 0.08829632495162 0.80116468183616 32.065 > 69 71 S 0.46256628785688 0.58829632495162 0.80116468183616 32.065 > 69 72 S 0.96256628785688 0.58829632495162 0.80116468183616 32.065 > 69 73 S 0.16170367504838 0.21256628785688 0.69883531816384 32.065 > 73 74 S 0.66170367504838 0.21256628785688 0.69883531816384 32.065 > 73 75 S 0.16170367504838 0.71256628785688 0.69883531816384 32.065 > 73 76 S 0.66170367504838 0.71256628785688 0.69883531816384 32.065 > 73 77 S 0.46256628785688 0.16170367504838 0.44883531816384 32.065 > 77 78 S 0.96256628785688 0.16170367504838 0.44883531816384 32.065 > 77 79 S 0.46256628785688 0.66170367504838 0.44883531816384 32.065 > 77 80 S 0.96256628785688 0.66170367504838 0.44883531816384 32.065 > 77 81 S 0.03743371214312 0.41170367504838 0.80116468183616 32.065 > 49 82 S 0.53743371214312 0.41170367504838 0.80116468183616 32.065 > 49 83 S 0.03743371214312 0.91170367504838 0.80116468183616 32.065 > 49 84 S 0.53743371214312 0.91170367504838 0.80116468183616 32.065 > 49 85 S 0.41170367504838 0.28743371214312 0.05116468183616 32.065 > 53 86 S 0.91170367504838 0.28743371214312 0.05116468183616 32.065 > 53 87 S 0.41170367504838 0.78743371214312 0.05116468183616 32.065 > 53 88 S 0.91170367504838 0.78743371214312 0.05116468183616 32.065 > 53 89 S 0.03743371214312 0.33829632495162 0.44883531816384 32.065 > 57 90 S 0.53743371214312 0.33829632495162 0.44883531816384 32.065 > 57 91 S 0.03743371214312 0.83829632495162 0.44883531816384 32.065 > 57 92 S 0.53743371214312 0.83829632495162 0.44883531816384 32.065 > 57 93 S 0.33829632495162 0.46256628785688 0.55116468183616 32.065 > 61 94 S 0.83829632495162 0.46256628785688 0.55116468183616 32.065 > 61 95 S 0.33829632495162 0.96256628785688 0.55116468183616 32.065 > 61 96 S 0.83829632495162 0.96256628785688 0.55116468183616 32.065 > 61 97 S 0.33829632495162 0.28743371214312 0.69883531816384 32.065 > 65 98 S 0.83829632495162 0.28743371214312 0.69883531816384 32.065 > 65 99 S 0.33829632495162 0.78743371214312 0.69883531816384 32.065 > 65 100 S 0.83829632495162 0.78743371214312 0.69883531816384 32.065 > 65 101 S 0.21256628785688 0.33829632495162 0.30116468183616 32.065 > 69 102 S 0.71256628785688 0.33829632495162 0.30116468183616 32.065 > 69 103 S 0.21256628785688 0.83829632495162 0.30116468183616 32.065 > 69 104 S 0.71256628785688 0.83829632495162 0.30116468183616 32.065 > 69 105 S 0.41170367504838 0.46256628785688 0.19883531816384 32.065 > 73 106 S 0.91170367504838 0.46256628785688 0.19883531816384 32.065 > 73 107 S 0.41170367504838 0.96256628785688 0.19883531816384 32.065 > 73 108 S 0.91170367504838 0.96256628785688 0.19883531816384 32.065 > 73 109 S 0.21256628785688 0.41170367504838 0.94883531816384 32.065 > 77 110 S 0.71256628785688 0.41170367504838 0.94883531816384 32.065 > 77 111 S 0.21256628785688 0.91170367504838 0.94883531816384 32.065 > 77 112 S 0.71256628785688 0.91170367504838 0.94883531816384 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.4084390 0.0000000 0.0000000 0.0000000 8.4084390 0.0000000 0.0000000 0.0000000 8.4017270-------------------------- Born effective charges -------------------------- 1 Yb 2.4667522 -0.0721664 0.0000000 0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 2 Yb 2.4667522 0.0721664 0.0000000 -0.0721664 2.4667522 0.0000000 -0.0000000 -0.0000000 2.7910224 3 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 0.2317501 -0.0000000 0.1714247 3.7978627 4 Sm 4.1854824 0.0000000 -0.2317501 0.0000000 3.8622935 0.0000000 -0.1714247 -0.0000000 3.7978627 5 Sm 3.8622935 0.0000000 0.0000000 0.0000000 4.1854824 -0.2317501 -0.0000000 -0.1714247 3.7978627 6 Sm 4.1854824 0.0000000 0.2317501 0.0000000 3.8622935 0.0000000 0.1714247 -0.0000000 3.7978627 7 S -2.9365799 -0.1219313 0.2515870 -0.1590392 -2.3206842 0.1649101 0.3917515 0.0546558 -2.5966869 8 S -2.3206842 -0.1590392 0.1649101 -0.1219313 -2.9365799 0.2515870 0.0546558 0.3917515 -2.5966869 9 S -2.9365799 0.1219313 -0.2515870 0.1590392 -2.3206842 0.1649101 -0.3917515 0.0546558 -2.5966869 10 S -2.3206842 -0.1590392 -0.1649101 -0.1219313 -2.9365799 -0.2515870 -0.0546558 -0.3917515 -2.5966869 11 S -2.3206842 0.1590392 0.1649101 0.1219313 -2.9365799 -0.2515870 0.0546558 -0.3917515 -2.5966869 12 S -2.9365799 -0.1219313 -0.2515870 -0.1590392 -2.3206842 -0.1649101 -0.3917515 -0.0546558 -2.5966869 13 S -2.3206842 0.1590392 -0.1649101 0.1219313 -2.9365799 0.2515870 -0.0546558 0.3917515 -2.5966869 14 S -2.9365799 0.1219313 0.2515870 0.1590392 -2.3206842 -0.1649101 0.3917515 -0.0546558 -2.5966869----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 6 6 12 ]Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 6 6 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 321, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/58) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.359 ( -0.000 -0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 -0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 -0.000 0.000) 0.000 3.397 ( -0.000 -0.000 0.000) 0.000 3.505 ( -0.000 0.000 0.000) 0.000 3.505 ( -0.000 -0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 -0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.765 ( -0.000 -0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.942 ( -0.000 0.000 0.000) 0.000 6.028 ( 0.000 -0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.247 ( -0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 7.160 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.491 ( 0.000 -0.000 0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 8.172 ( 0.000 0.000 0.000) 0.000 8.289 ( -0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 -0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 0.000 0.000) 0.000 9.263 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/58) =======================q-point: ( 0.00 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.686 ( 16.523 -0.000 16.848) 23.598 0.725 ( 17.145 -0.000 17.183) 24.273 1.281 ( 32.791 -0.000 26.930) 42.432 1.995 ( 0.004 0.000 -4.299) 4.299 2.367 ( 0.283 0.000 -0.987) 1.027 2.436 ( -0.462 0.000 -0.365) 0.589 2.451 ( 0.987 -0.000 -0.292) 1.029 2.644 ( -1.876 -0.000 3.841) 4.275 2.769 ( -1.180 -0.000 1.169) 1.661 2.817 ( 2.821 -0.000 0.275) 2.835 2.986 ( -4.825 0.000 1.520) 5.059 3.172 ( -8.087 0.000 0.065) 8.087 3.365 ( -9.203 0.000 -0.171) 9.205 3.576 ( 1.943 0.000 -7.551) 7.797 3.800 ( 1.015 -0.000 1.308) 1.656 3.883 ( -3.036 -0.000 6.943) 7.578 4.066 ( -3.334 0.000 -0.921) 3.459 4.211 ( 6.424 -0.000 0.498) 6.443 5.562 ( -0.717 0.000 0.347) 0.796 5.669 ( 5.354 -0.000 -4.365) 6.908 5.759 ( -0.883 -0.000 0.998) 1.332 5.890 ( -0.575 0.000 -0.730) 0.929 5.963 ( 0.690 -0.000 0.165) 0.709 6.004 ( 4.427 0.000 -8.693) 9.756 6.030 ( 3.783 -0.000 1.061) 3.929 6.107 ( 1.391 0.000 -5.956) 6.116 6.139 ( 4.520 0.000 -5.837) 7.382 6.838 ( -5.503 0.000 1.827) 5.798 6.886 ( -2.247 0.000 -0.077) 2.249 7.193 ( -2.145 0.000 -3.750) 4.321 7.265 ( 7.058 -0.000 2.400) 7.455 7.572 ( 1.591 -0.000 5.685) 5.903 7.664 ( 6.104 -0.000 6.316) 8.783 7.718 ( 2.016 -0.000 3.870) 4.364 8.136 ( -1.242 0.000 -1.826) 2.208 8.318 ( -1.762 -0.000 3.872) 4.254 8.375 ( -1.219 0.000 -9.706) 9.782 8.714 ( 1.788 0.000 -4.659) 4.990 8.793 ( -10.632 -0.000 13.813) 17.431 8.987 ( -3.699 0.000 -1.411) 3.959 9.122 ( 2.771 0.000 -4.814) 5.554 9.244 ( -0.495 0.000 -1.768) 1.836======================= Grid point 2 (3/58) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 134Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.315 ( 13.823 -0.000 14.607) 20.111 1.340 ( 12.936 -0.000 13.442) 18.656 1.893 ( 0.357 0.000 -5.166) 5.178 2.203 ( 9.807 -0.000 5.691) 11.338 2.322 ( 2.692 0.000 -4.081) 4.889 2.419 ( -1.276 0.000 0.877) 1.548 2.495 ( 6.048 -0.000 1.632) 6.264 2.639 ( -4.967 0.000 1.715) 5.254 2.801 ( 0.081 -0.000 2.580) 2.582 2.833 ( -1.889 -0.000 4.125) 4.537 3.009 ( 5.879 -0.000 6.987) 9.131 3.114 ( -4.707 0.000 2.237) 5.212 3.235 ( -4.825 0.000 2.639) 5.499 3.377 ( -4.873 0.000 -5.956) 7.695 3.752 ( -2.465 0.000 -2.035) 3.196 3.923 ( -3.253 0.000 -4.597) 5.631 4.028 ( -0.272 -0.000 4.084) 4.093 4.292 ( 2.434 -0.000 -1.574) 2.899 5.529 ( -1.600 0.000 -0.966) 1.869 5.634 ( -0.845 0.000 -3.226) 3.335 5.708 ( -0.383 0.000 -5.826) 5.839 5.821 ( -1.500 0.000 -0.111) 1.504 5.880 ( 3.272 0.000 -5.882) 6.731 5.989 ( 1.364 -0.000 -0.674) 1.522 6.048 ( 1.585 0.000 -3.261) 3.626 6.195 ( 6.205 -0.000 -1.097) 6.301 6.295 ( 7.601 -0.000 9.337) 12.040 6.749 ( -5.014 0.000 0.491) 5.038 6.826 ( -2.468 0.000 -0.269) 2.482 7.056 ( -2.743 0.000 -5.922) 6.526 7.481 ( 7.348 -0.000 3.344) 8.073 7.696 ( -1.712 -0.000 4.632) 4.939 7.761 ( 2.999 -0.000 1.338) 3.284 7.981 ( 0.851 -0.000 3.319) 3.427 8.125 ( 8.577 -0.000 -1.218) 8.663 8.206 ( 1.510 0.000 -2.897) 3.267 8.346 ( -3.299 0.000 2.771) 4.309 8.642 ( 1.851 0.000 -4.622) 4.979 8.800 ( -11.095 0.000 7.592) 13.444 8.856 ( -4.927 0.000 -1.670) 5.202 9.082 ( 1.407 0.000 -2.834) 3.164 9.169 ( -2.172 0.000 -2.547) 3.347======================= Grid point 3 (4/58) =======================q-point: ( 0.00 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 67Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 0.000 -0.000 0.000) 0.000 1.702 ( 0.000 0.000 -0.000) 0.000 1.842 ( 0.000 -0.000 0.000) 0.000 1.996 ( 0.000 -0.000 0.000) 0.000 2.375 ( -0.000 -0.000 0.000) 0.000 2.427 ( 0.000 -0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.628 ( 0.000 -0.000 0.000) 0.000 2.826 ( 0.000 -0.000 0.000) 0.000 2.976 ( 0.000 -0.000 0.000) 0.000 2.989 ( -0.000 0.000 -0.000) 0.000 3.157 ( 0.000 -0.000 0.000) 0.000 3.242 ( 0.000 -0.000 0.000) 0.000 3.507 ( -0.000 0.000 -0.000) 0.000 3.624 ( 0.000 -0.000 0.000) 0.000 3.707 ( 0.000 -0.000 0.000) 0.000 4.087 ( 0.000 -0.000 0.000) 0.000 4.284 ( 0.000 -0.000 0.000) 0.000 5.493 ( 0.000 -0.000 0.000) 0.000 5.572 ( 0.000 -0.000 0.000) 0.000 5.643 ( 0.000 -0.000 0.000) 0.000 5.799 ( 0.000 -0.000 0.000) 0.000 5.872 ( -0.000 -0.000 0.000) 0.000 5.991 ( 0.000 -0.000 0.000) 0.000 6.037 ( 0.000 -0.000 0.000) 0.000 6.262 ( 0.000 -0.000 0.000) 0.000 6.545 ( -0.000 0.000 -0.000) 0.000 6.684 ( 0.000 -0.000 0.000) 0.000 6.841 ( -0.000 0.000 -0.000) 0.000 6.867 ( 0.000 -0.000 0.000) 0.000 7.618 ( 0.000 -0.000 0.000) 0.000 7.711 ( 0.000 -0.000 0.000) 0.000 7.813 ( 0.000 -0.000 0.000) 0.000 7.961 ( 0.000 -0.000 0.000) 0.000 8.147 ( 0.000 -0.000 0.000) 0.000 8.289 ( 0.000 -0.000 0.000) 0.000 8.450 ( 0.000 -0.000 0.000) 0.000 8.558 ( -0.000 0.000 0.000) 0.000 8.751 ( -0.000 0.000 -0.000) 0.000 8.758 ( 0.000 -0.000 0.000) 0.000 9.085 ( 0.000 -0.000 0.000) 0.000 9.095 ( -0.000 0.000 0.000) 0.000======================= Grid point 7 (5/58) =======================q-point: ( 0.00 0.00 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.692 ( 16.581 16.581 0.000) 23.449 0.831 ( 19.547 19.547 0.000) 27.644 1.273 ( 30.152 30.152 0.000) 42.641 2.037 ( -0.281 -0.281 0.000) 0.397 2.372 ( 0.537 0.537 0.000) 0.759 2.440 ( 0.091 0.091 0.000) 0.128 2.463 ( 0.909 0.909 0.000) 1.286 2.594 ( -0.880 -0.880 -0.000) 1.245 2.786 ( -0.863 -0.863 -0.000) 1.221 2.795 ( 0.152 0.152 0.000) 0.215 2.939 ( -1.736 -1.736 0.000) 2.455 3.096 ( -5.868 -5.868 -0.000) 8.298 3.273 ( -7.331 -7.331 0.000) 10.368 3.634 ( -9.237 -9.237 0.000) 13.064 3.786 ( 5.542 5.542 0.000) 7.838 3.807 ( 2.783 2.783 0.000) 3.935 4.075 ( -2.045 -2.045 0.000) 2.892 4.227 ( 2.591 2.591 0.000) 3.664 5.579 ( 0.787 0.787 -0.000) 1.112 5.697 ( -0.220 -0.220 -0.000) 0.311 5.793 ( 0.898 0.898 0.000) 1.270 5.932 ( 3.053 3.053 -0.000) 4.317 5.942 ( -0.257 -0.257 0.000) 0.363 6.032 ( 0.479 0.479 0.000) 0.678 6.129 ( 0.660 0.660 0.000) 0.934 6.238 ( 2.516 2.516 0.000) 3.558 6.299 ( 3.410 3.410 0.000) 4.822 6.768 ( -1.469 -1.469 -0.000) 2.078 6.828 ( -3.923 -3.923 0.000) 5.548 7.209 ( -1.788 -1.788 0.000) 2.529 7.283 ( 4.496 4.496 -0.000) 6.358 7.596 ( 6.070 6.070 0.000) 8.584 7.651 ( 6.471 6.471 -0.000) 9.151 7.692 ( 0.225 0.225 0.000) 0.319 8.140 ( -1.447 -1.447 0.000) 2.047 8.264 ( -0.709 -0.709 0.000) 1.003 8.399 ( -6.041 -6.041 0.000) 8.544 8.515 ( -3.254 -3.254 -0.000) 4.602 8.803 ( 0.871 0.871 -0.000) 1.232 8.944 ( -4.484 -4.484 -0.000) 6.341 9.220 ( 0.056 0.056 -0.000) 0.079 9.258 ( -0.450 -0.450 -0.000) 0.637======================= Grid point 8 (6/58) =======================q-point: ( 0.00 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( 16.786 8.308 8.068) 20.393 1.275 ( 15.676 15.184 8.188) 23.310 1.970 ( 2.727 3.080 -0.119) 4.115 2.097 ( 22.183 6.626 6.373) 24.013 2.393 ( 0.408 0.365 0.063) 0.551 2.446 ( 1.731 2.159 -0.358) 2.790 2.472 ( 0.860 -0.109 0.449) 0.977 2.594 ( -0.939 0.657 1.058) 1.560 2.712 ( -4.600 -3.152 0.926) 5.652 2.808 ( -0.897 1.080 1.976) 2.424 2.920 ( -0.677 -2.264 2.266) 3.274 3.068 ( -0.882 0.709 1.008) 1.515 3.138 ( -4.645 -3.443 2.629) 6.352 3.413 ( -8.660 -6.132 -1.651) 10.739 3.766 ( -4.629 -2.891 -2.824) 6.145 3.900 ( 1.477 -0.580 2.047) 2.590 4.049 ( -1.051 3.902 0.939) 4.149 4.285 ( 1.483 -1.734 0.466) 2.329 5.580 ( -0.729 1.921 -0.715) 2.175 5.687 ( 0.136 -1.145 -1.293) 1.732 5.790 ( 2.675 -1.417 -4.048) 5.055 5.868 ( -1.165 0.458 -4.718) 4.881 5.965 ( 0.877 -1.520 -3.624) 4.027 6.054 ( 2.442 -1.520 -1.074) 3.071 6.143 ( 4.248 1.405 -1.710) 4.790 6.205 ( 2.219 5.504 -4.492) 7.443 6.333 ( 7.940 6.432 -3.487) 10.797 6.720 ( -5.298 -0.848 1.589) 5.596 6.791 ( -1.887 -2.543 0.726) 3.249 7.145 ( -2.740 0.340 -2.588) 3.784 7.429 ( 7.000 0.910 2.471) 7.479 7.641 ( -1.582 0.766 1.067) 2.057 7.777 ( 5.232 6.345 3.444) 8.916 7.917 ( 7.871 4.251 5.479) 10.490 8.111 ( 2.071 -2.660 -0.680) 3.439 8.233 ( -5.996 -4.708 -2.503) 8.024 8.295 ( 0.160 1.831 3.369) 3.837 8.558 ( -10.016 -1.623 12.367) 15.996 8.767 ( 1.105 -0.103 -4.854) 4.979 8.837 ( -5.109 -4.433 -0.288) 6.770 9.147 ( -0.597 -0.153 -4.285) 4.329 9.216 ( -1.281 -1.134 -2.972) 3.429======================= Grid point 9 (7/58) =======================q-point: ( 0.00 0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.584 ( 9.330 3.451 6.805) 12.052 1.712 ( 10.167 7.579 6.774) 14.377 1.912 ( 1.487 1.167 -4.392) 4.782 2.168 ( -6.306 2.964 -8.123) 10.702 2.340 ( -5.580 -0.704 1.269) 5.766 2.419 ( 1.625 -1.911 -1.066) 2.725 2.568 ( -0.539 -0.928 0.699) 1.281 2.692 ( 2.719 4.150 -0.169) 4.964 2.743 ( 1.306 -2.278 3.992) 4.778 2.877 ( -0.555 -1.233 2.942) 3.238 3.025 ( -2.221 -2.353 4.665) 5.677 3.060 ( 0.316 3.233 3.265) 4.605 3.261 ( -1.775 -0.880 0.336) 2.009 3.341 ( 12.772 1.835 8.267) 15.324 3.643 ( -2.229 -5.071 0.388) 5.553 3.851 ( -5.335 2.028 -6.620) 8.741 4.030 ( -2.333 0.746 2.244) 3.322 4.287 ( -0.514 -2.303 -0.841) 2.505 5.530 ( 0.096 0.291 -2.633) 2.650 5.634 ( 0.187 1.111 -3.941) 4.099 5.698 ( 0.590 -0.016 -5.269) 5.302 5.785 ( -1.080 -0.623 -1.609) 2.036 5.916 ( 1.883 -1.662 -3.372) 4.205 6.047 ( 1.919 -2.503 -4.111) 5.182 6.107 ( 0.910 6.026 -2.877) 6.739 6.258 ( 1.991 -1.403 -1.259) 2.741 6.510 ( 7.476 4.116 4.136) 9.484 6.671 ( -2.663 0.710 1.854) 3.322 6.770 ( -0.572 -1.350 1.388) 2.018 6.972 ( -4.578 -1.706 -7.024) 8.556 7.599 ( 1.475 1.592 4.833) 5.298 7.680 ( -0.080 2.092 3.353) 3.953 7.829 ( -1.833 2.449 -0.969) 3.209 8.005 ( -2.385 2.443 -0.225) 3.422 8.145 ( 0.497 0.337 1.962) 2.051 8.257 ( 2.546 -1.229 1.889) 3.400 8.428 ( 1.980 2.170 3.643) 4.680 8.531 ( -5.448 -0.131 4.028) 6.776 8.706 ( -0.716 -2.422 0.975) 2.708 8.776 ( 2.046 -1.089 -2.237) 3.221 9.072 ( -0.682 -2.109 -1.730) 2.812 9.108 ( -1.399 -1.909 -3.478) 4.207======================= Grid point 10 (8/58) =======================q-point: ( 0.00 -0.50 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( -6.759 2.949 -12.207) 14.262 1.717 ( -5.781 6.749 -9.005) 12.651 1.812 ( -2.206 2.166 0.663) 3.162 2.158 ( 5.884 1.393 5.748) 8.343 2.306 ( -2.097 0.867 2.800) 3.604 2.402 ( -2.048 -2.562 0.871) 3.394 2.576 ( -2.963 2.983 -0.429) 4.227 2.676 ( 1.884 2.185 -2.011) 3.517 2.765 ( -0.849 -3.375 -1.052) 3.636 2.944 ( -0.698 -0.459 -1.614) 1.818 3.037 ( 3.091 -0.819 4.022) 5.138 3.116 ( 1.596 -4.820 3.099) 5.949 3.351 ( 2.653 2.558 -5.092) 6.285 3.397 ( -5.547 4.831 -11.169) 13.374 3.633 ( 0.691 -6.208 3.576) 7.198 3.837 ( 7.681 3.939 6.464) 10.784 4.037 ( -3.341 -2.055 3.080) 4.987 4.262 ( -0.534 -0.713 0.110) 0.897 5.518 ( 1.996 -0.936 -0.220) 2.216 5.607 ( 2.213 -0.782 -0.342) 2.372 5.655 ( 1.219 2.280 -0.486) 2.631 5.753 ( -2.387 -0.475 1.433) 2.824 5.875 ( 0.175 -1.770 -2.555) 3.113 6.011 ( 0.584 -0.722 -1.517) 1.778 6.072 ( -0.539 5.447 -1.016) 5.567 6.191 ( -4.568 -0.592 -1.745) 4.926 6.513 ( -4.625 3.077 -7.596) 9.411 6.737 ( 3.626 -0.149 1.307) 3.857 6.800 ( -0.231 -2.814 -1.392) 3.148 6.907 ( 3.552 -1.407 7.484) 8.403 7.589 ( -5.687 3.321 -4.215) 7.819 7.723 ( -0.955 3.623 6.346) 7.370 7.794 ( -2.203 0.526 0.064) 2.265 7.996 ( 0.595 0.313 2.263) 2.360 8.111 ( -4.728 2.245 -1.707) 5.505 8.244 ( -7.336 1.014 -3.691) 8.274 8.394 ( 4.210 2.906 1.154) 5.244 8.559 ( -3.077 -3.171 1.831) 4.783 8.813 ( 5.765 -1.548 0.048) 5.969 8.855 ( 7.413 -1.839 -0.122) 7.639 9.036 ( -0.390 -0.506 0.758) 0.992 9.096 ( 1.366 -3.488 1.365) 3.987======================= Grid point 11 (9/58) =======================q-point: ( 0.00 -0.33 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 129Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( -8.206 8.206 -17.088) 20.656 1.236 ( -11.560 11.560 -15.976) 22.859 1.892 ( -0.192 0.192 5.417) 5.424 1.983 ( -12.529 12.529 -19.373) 26.254 2.344 ( -1.422 1.422 2.184) 2.969 2.426 ( 0.072 -0.072 2.328) 2.330 2.444 ( -1.439 1.439 -0.720) 2.158 2.699 ( 2.865 -2.865 -3.733) 5.509 2.794 ( 2.710 -2.710 0.177) 3.836 2.905 ( -2.872 2.872 -9.922) 10.721 2.923 ( 1.172 -1.172 1.912) 2.531 3.180 ( 4.088 -4.088 -2.546) 6.317 3.264 ( 4.789 -4.789 2.633) 7.267 3.451 ( 0.282 -0.282 4.012) 4.032 3.761 ( 2.847 -2.847 3.026) 5.037 3.950 ( 1.235 -1.235 -2.467) 3.023 4.059 ( -0.473 0.473 2.574) 2.659 4.244 ( -2.235 2.235 0.009) 3.161 5.578 ( 0.663 -0.663 2.308) 2.492 5.627 ( 0.013 -0.013 -1.970) 1.970 5.758 ( 0.968 -0.968 2.939) 3.242 5.762 ( 0.555 -0.555 6.706) 6.752 5.864 ( 0.500 -0.500 2.151) 2.265 5.999 ( -0.860 0.860 0.659) 1.383 6.052 ( -3.510 3.510 -1.122) 5.090 6.070 ( -2.896 2.896 2.859) 4.995 6.231 ( -5.265 5.265 -7.606) 10.645 6.826 ( 3.147 -3.147 0.584) 4.489 6.831 ( 2.455 -2.455 0.347) 3.489 7.090 ( 0.508 -0.508 6.111) 6.153 7.381 ( -4.477 4.477 -4.636) 7.847 7.723 ( 0.288 -0.288 -3.803) 3.824 7.769 ( -3.117 3.117 -3.134) 5.408 7.887 ( -4.408 4.408 -6.030) 8.673 8.083 ( 0.731 -0.731 2.298) 2.520 8.160 ( -2.875 2.875 8.947) 9.827 8.401 ( 0.912 -0.912 -4.524) 4.704 8.620 ( 1.373 -1.373 4.140) 4.572 8.915 ( 3.141 -3.141 1.309) 4.631 8.924 ( 4.393 -4.393 -4.875) 7.896 9.070 ( 0.134 -0.134 1.612) 1.623 9.182 ( 1.445 -1.445 3.110) 3.721======================= Grid point 13 (10/58) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 13.454 13.454 0.000) 19.026 1.518 ( 13.842 13.842 0.000) 19.575 2.026 ( -0.258 -0.258 0.000) 0.364 2.265 ( 14.396 14.396 0.000) 20.358 2.384 ( -0.068 -0.068 -0.000) 0.096 2.411 ( -2.655 -2.655 0.000) 3.755 2.499 ( 0.802 0.802 0.000) 1.134 2.606 ( -5.912 -5.912 0.000) 8.361 2.690 ( 9.830 9.830 0.000) 13.902 2.794 ( 0.178 0.178 0.000) 0.252 2.850 ( -2.298 -2.298 0.000) 3.250 3.023 ( -3.410 -3.410 0.000) 4.822 3.105 ( 2.231 2.231 0.000) 3.156 3.266 ( -6.411 -6.411 0.000) 9.066 3.721 ( -6.062 -6.062 0.000) 8.573 3.843 ( -3.840 -3.840 -0.000) 5.431 4.096 ( 2.425 2.425 -0.000) 3.429 4.245 ( -1.103 -1.103 -0.000) 1.560 5.598 ( 0.199 0.199 0.000) 0.281 5.659 ( -1.458 -1.458 0.000) 2.062 5.854 ( 2.011 2.011 0.000) 2.844 5.923 ( -0.454 -0.454 -0.000) 0.643 5.971 ( -0.531 -0.531 0.000) 0.750 6.037 ( -0.754 -0.754 0.000) 1.067 6.233 ( 4.128 4.128 0.000) 5.837 6.387 ( 4.591 4.591 0.000) 6.492 6.515 ( 5.011 5.011 0.000) 7.087 6.630 ( -5.379 -5.379 0.000) 7.607 6.778 ( 3.132 3.132 0.000) 4.429 7.174 ( -0.725 -0.725 0.000) 1.025 7.447 ( 3.323 3.323 0.000) 4.699 7.607 ( -3.331 -3.331 0.000) 4.711 7.916 ( 8.985 8.985 0.000) 12.707 7.954 ( 6.370 6.370 -0.000) 9.008 8.063 ( -1.979 -1.979 0.000) 2.799 8.143 ( -5.638 -5.638 0.000) 7.974 8.319 ( 4.159 4.159 -0.000) 5.881 8.360 ( -4.158 -4.158 0.000) 5.881 8.707 ( -6.895 -6.895 0.000) 9.751 8.796 ( -1.713 -1.713 0.000) 2.422 9.197 ( -0.977 -0.977 0.000) 1.382 9.223 ( -1.165 -1.165 0.000) 1.647======================= Grid point 14 (11/58) =======================q-point: ( 0.00 0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.597 ( 10.616 7.358 2.976) 13.255 1.760 ( 5.536 4.401 2.703) 7.571 2.017 ( 3.086 4.579 -1.006) 5.612 2.271 ( -5.747 -3.539 -0.717) 6.787 2.372 ( -1.089 1.344 -3.412) 3.825 2.422 ( -3.094 -0.034 -2.461) 3.953 2.517 ( 2.186 -0.411 2.221) 3.143 2.573 ( -1.084 -2.907 4.079) 5.125 2.792 ( -0.516 1.834 -0.039) 1.906 2.839 ( 1.208 -0.120 0.615) 1.361 2.882 ( -0.440 1.234 5.207) 5.369 3.078 ( -5.686 -3.589 3.322) 7.500 3.159 ( 8.893 8.808 5.401) 13.632 3.327 ( 12.643 2.888 -0.362) 12.974 3.542 ( -6.962 -4.693 -0.417) 8.406 3.773 ( -5.070 -10.456 2.232) 11.833 4.119 ( -1.180 4.098 -1.358) 4.476 4.230 ( -1.017 -2.068 0.937) 2.487 5.586 ( -0.670 0.481 -1.754) 1.938 5.660 ( 0.858 -2.188 0.634) 2.434 5.826 ( 1.175 1.466 -5.098) 5.433 5.860 ( -0.416 -0.258 -4.707) 4.733 5.952 ( 0.708 -0.898 -3.132) 3.334 6.031 ( 1.681 -3.785 -1.123) 4.291 6.266 ( 3.171 2.724 -4.188) 5.917 6.338 ( 0.737 2.080 -6.472) 6.838 6.575 ( 1.643 3.025 1.235) 3.657 6.604 ( -2.024 -0.967 3.764) 4.382 6.828 ( 3.778 6.238 -3.392) 8.043 7.055 ( -5.484 -2.819 -5.676) 8.380 7.544 ( 0.973 1.482 3.578) 3.993 7.602 ( 0.921 -1.192 4.419) 4.669 7.947 ( -3.425 4.358 -1.263) 5.685 8.019 ( -3.735 -2.544 -1.364) 4.720 8.127 ( 1.988 6.986 6.505) 9.751 8.189 ( 7.042 1.651 3.150) 7.889 8.342 ( -7.532 0.512 8.262) 11.192 8.442 ( 2.504 -0.389 2.605) 3.635 8.613 ( 0.251 -3.477 0.621) 3.541 8.754 ( -0.270 -5.624 -1.083) 5.734 9.121 ( -0.519 0.119 -4.608) 4.639 9.155 ( -1.782 -1.350 -3.934) 4.525======================= Grid point 15 (12/58) =======================q-point: ( 0.00 -0.67 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 131Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.742 ( -0.051 0.051 1.560) 1.561 1.830 ( 0.645 -0.645 -3.397) 3.518 2.101 ( -4.796 4.796 -6.362) 9.299 2.107 ( -1.606 1.606 1.950) 2.994 2.226 ( -0.370 0.370 0.666) 0.847 2.366 ( -0.979 0.979 0.234) 1.404 2.585 ( 1.302 -1.302 0.513) 1.912 2.667 ( 0.043 -0.043 4.293) 4.293 2.812 ( 3.023 -3.023 2.298) 4.854 2.834 ( -1.304 1.304 -1.788) 2.569 2.993 ( -1.852 1.852 5.312) 5.923 3.034 ( -1.636 1.636 1.382) 2.694 3.374 ( 4.576 -4.576 3.003) 7.134 3.395 ( 0.690 -0.690 1.678) 1.941 3.715 ( -0.965 0.965 0.449) 1.436 3.759 ( 3.633 -3.633 6.706) 8.448 3.961 ( -3.580 3.580 -4.879) 7.031 4.245 ( 0.499 -0.499 0.419) 0.821 5.529 ( 0.544 -0.544 -2.785) 2.889 5.643 ( 0.899 -0.899 -3.989) 4.187 5.736 ( -1.286 1.286 -3.556) 3.994 5.776 ( -0.513 0.513 -1.941) 2.072 5.893 ( 1.532 -1.532 -3.862) 4.429 6.032 ( 3.501 -3.501 -4.210) 6.499 6.199 ( -1.973 1.973 -2.600) 3.814 6.251 ( -0.426 0.426 -4.037) 4.082 6.639 ( -1.554 1.554 2.048) 3.004 6.682 ( 2.134 -2.134 5.395) 6.181 6.812 ( -0.391 0.391 -7.042) 7.064 6.814 ( -0.948 0.948 -2.047) 2.447 7.618 ( -2.956 2.956 6.640) 7.846 7.752 ( 0.798 -0.798 4.841) 4.971 7.798 ( -4.997 4.997 -3.848) 8.047 7.953 ( 0.301 -0.301 -0.722) 0.838 8.203 ( -5.938 5.938 3.733) 9.190 8.321 ( -3.496 3.496 2.907) 5.735 8.379 ( 0.230 -0.230 4.064) 4.077 8.465 ( -0.397 0.397 2.266) 2.334 8.762 ( 5.228 -5.228 -0.021) 7.394 8.773 ( 4.447 -4.447 1.182) 6.400 9.037 ( 0.744 -0.744 -3.056) 3.232 9.048 ( 0.784 -0.784 -3.196) 3.383======================= Grid point 19 (13/58) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( -5.621 -5.621 -0.000) 7.950 1.715 ( 5.621 5.621 0.000) 7.950 2.153 ( -7.416 -7.416 0.000) 10.487 2.153 ( 7.416 7.416 0.000) 10.487 2.432 ( -2.264 -2.264 0.000) 3.202 2.432 ( 2.264 2.264 0.000) 3.202 2.512 ( -1.097 -1.097 0.000) 1.552 2.512 ( 1.097 1.097 0.000) 1.552 2.815 ( -0.835 -0.835 -0.000) 1.181 2.815 ( 0.835 0.835 0.000) 1.181 2.889 ( -5.600 -5.600 0.000) 7.920 2.889 ( 5.600 5.600 -0.000) 7.920 3.386 ( -3.215 -3.215 0.000) 4.547 3.386 ( 3.215 3.215 -0.000) 4.547 3.485 ( -4.655 -4.655 0.000) 6.584 3.485 ( 4.655 4.655 -0.000) 6.584 4.186 ( -1.827 -1.827 0.000) 2.584 4.186 ( 1.827 1.827 0.000) 2.584 5.612 ( -0.696 -0.696 0.000) 0.985 5.612 ( 0.696 0.696 0.000) 0.985 5.911 ( -0.393 -0.393 -0.000) 0.555 5.911 ( 0.393 0.393 0.000) 0.555 5.980 ( -1.489 -1.489 0.000) 2.106 5.980 ( 1.489 1.489 0.000) 2.106 6.420 ( -5.029 -5.029 0.000) 7.112 6.420 ( 5.029 5.029 0.000) 7.112 6.545 ( -2.477 -2.477 0.000) 3.503 6.545 ( 2.477 2.477 0.000) 3.503 7.032 ( -6.781 -6.781 0.000) 9.590 7.032 ( 6.781 6.781 0.000) 9.590 7.523 ( -0.776 -0.776 -0.000) 1.098 7.523 ( 0.776 0.776 -0.000) 1.098 7.995 ( -0.454 -0.454 -0.000) 0.643 7.995 ( 0.454 0.454 0.000) 0.643 8.164 ( -3.096 -3.096 0.000) 4.379 8.164 ( 3.096 3.096 0.000) 4.379 8.321 ( -6.908 -6.908 0.000) 9.769 8.321 ( 6.908 6.908 0.000) 9.769 8.637 ( -5.456 -5.456 0.000) 7.716 8.637 ( 5.456 5.456 -0.000) 7.716 9.183 ( -0.520 -0.520 -0.000) 0.735 9.183 ( 0.520 0.520 0.000) 0.735======================= Grid point 39 (14/58) =======================q-point: ( 0.08 -0.08 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.480 ( -24.144 0.000 -0.000) 24.144 0.501 ( -24.058 0.000 -0.000) 24.058 0.970 ( -46.648 0.000 -0.000) 46.648 2.041 ( 0.239 -0.000 0.000) 0.239 2.366 ( -0.735 0.000 -0.000) 0.735 2.441 ( 0.013 -0.000 0.000) 0.013 2.451 ( -0.651 0.000 -0.000) 0.651 2.604 ( 1.072 -0.000 0.000) 1.072 2.758 ( 1.626 -0.000 0.000) 1.626 2.823 ( -3.103 0.000 -0.000) 3.103 2.958 ( 2.444 -0.000 0.000) 2.444 3.180 ( 11.655 -0.000 0.000) 11.655 3.356 ( 10.451 -0.000 0.000) 10.451 3.709 ( -10.348 0.000 -0.000) 10.348 3.749 ( 8.145 -0.000 0.000) 8.145 3.765 ( -3.392 0.000 -0.000) 3.392 4.082 ( 5.004 -0.000 0.000) 5.004 4.203 ( -6.548 0.000 -0.000) 6.548 5.559 ( -0.299 0.000 -0.000) 0.299 5.741 ( -4.151 0.000 -0.000) 4.151 5.745 ( 1.602 -0.000 0.000) 1.602 5.892 ( -3.925 0.000 -0.000) 3.925 5.952 ( 0.270 -0.000 0.000) 0.270 6.032 ( -0.987 0.000 -0.000) 0.987 6.142 ( -1.944 0.000 -0.000) 1.944 6.187 ( -0.200 0.000 -0.000) 0.200 6.264 ( -1.770 0.000 -0.000) 1.770 6.784 ( 3.877 -0.000 0.000) 3.877 6.884 ( 2.165 -0.000 0.000) 2.165 7.230 ( 2.008 -0.000 0.000) 2.008 7.244 ( -5.856 0.000 -0.000) 5.856 7.514 ( -4.057 0.000 -0.000) 4.057 7.602 ( -9.810 0.000 -0.000) 9.810 7.673 ( 0.226 -0.000 0.000) 0.226 8.156 ( 1.412 -0.000 0.000) 1.412 8.272 ( 1.671 -0.000 0.000) 1.671 8.466 ( 6.824 -0.000 0.000) 6.824 8.538 ( 4.953 -0.000 0.000) 4.953 8.792 ( -1.800 0.000 -0.000) 1.800 9.002 ( 3.819 -0.000 0.000) 3.819 9.209 ( 0.439 -0.000 0.000) 0.439 9.266 ( -0.298 0.000 -0.000) 0.298======================= Grid point 40 (15/58) =======================q-point: ( 0.08 0.08 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.489 ( -0.000 -0.000 24.099) 24.099 0.489 ( -0.000 -0.000 24.099) 24.099 0.893 ( -0.000 -0.000 42.773) 42.773 1.996 ( 0.000 0.000 -4.511) 4.511 2.375 ( 0.000 0.000 -2.604) 2.604 2.438 ( 0.000 0.000 -0.321) 0.321 2.438 ( 0.000 0.000 -0.321) 0.321 2.666 ( -0.000 -0.000 4.693) 4.693 2.781 ( -0.000 -0.000 0.716) 0.716 2.781 ( -0.000 -0.000 0.716) 0.716 3.038 ( -0.000 -0.000 4.561) 4.561 3.320 ( 0.000 0.000 -6.174) 6.174 3.474 ( 0.000 0.000 -3.077) 3.077 3.474 ( 0.000 0.000 -3.077) 3.077 3.812 ( -0.000 -0.000 0.073) 0.073 3.986 ( -0.000 -0.000 6.438) 6.438 4.091 ( 0.000 0.000 -0.438) 0.438 4.091 ( 0.000 0.000 -0.438) 0.438 5.572 ( -0.000 -0.000 1.468) 1.468 5.572 ( -0.000 -0.000 1.468) 1.468 5.781 ( -0.000 -0.000 1.874) 1.874 5.918 ( 0.000 0.000 -3.004) 3.004 5.918 ( 0.000 0.000 -3.004) 3.004 5.921 ( -0.000 -0.000 6.346) 6.346 6.011 ( 0.000 0.000 -1.574) 1.574 6.089 ( 0.000 0.000 -7.406) 7.406 6.089 ( 0.000 0.000 -7.406) 7.406 6.912 ( -0.000 -0.000 0.053) 0.053 6.912 ( -0.000 -0.000 0.053) 0.053 7.184 ( -0.000 -0.000 2.914) 2.914 7.213 ( 0.000 0.000 -5.736) 5.736 7.588 ( -0.000 -0.000 8.690) 8.690 7.588 ( -0.000 -0.000 8.690) 8.690 7.703 ( -0.000 -0.000 2.211) 2.211 8.150 ( 0.000 0.000 -2.017) 2.017 8.336 ( -0.000 -0.000 4.119) 4.119 8.342 ( 0.000 0.000 -16.748) 16.748 8.703 ( 0.000 0.000 -1.083) 1.083 8.991 ( -0.000 -0.000 8.147) 8.147 9.024 ( 0.000 0.000 -1.636) 1.636 9.024 ( 0.000 0.000 -1.636) 1.636 9.249 ( 0.000 0.000 -1.374) 1.374======================= Grid point 41 (16/58) =======================q-point: ( 0.08 0.25 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( 9.901 -0.000 19.834) 22.168 1.092 ( 11.193 -0.000 18.860) 21.931 1.845 ( 16.166 -0.000 24.548) 29.393 1.892 ( 0.953 0.000 -4.726) 4.821 2.328 ( 0.194 0.000 -2.667) 2.674 2.423 ( 0.062 0.000 -0.862) 0.865 2.436 ( 1.339 0.000 -1.329) 1.887 2.734 ( -3.930 -0.000 4.227) 5.771 2.808 ( -0.267 -0.000 2.697) 2.710 2.874 ( 2.285 -0.000 6.608) 6.992 2.955 ( -4.950 0.000 -4.038) 6.388 3.219 ( -5.053 0.000 2.946) 5.849 3.343 ( -4.022 0.000 -1.040) 4.155 3.419 ( 1.169 0.000 -8.220) 8.303 3.795 ( -1.921 0.000 -0.985) 2.159 3.978 ( -3.354 0.000 0.573) 3.403 4.042 ( -0.814 0.000 -1.419) 1.636 4.216 ( 5.058 -0.000 0.261) 5.065 5.579 ( -2.832 0.000 1.554) 3.230 5.629 ( 1.153 -0.000 0.021) 1.153 5.742 ( -2.859 0.000 -4.805) 5.592 5.818 ( 1.961 0.000 -8.375) 8.602 5.855 ( -0.796 -0.000 1.289) 1.515 5.971 ( -0.090 -0.000 0.677) 0.683 6.013 ( 2.018 0.000 -2.622) 3.309 6.060 ( 6.029 -0.000 -0.459) 6.046 6.166 ( 5.542 -0.000 8.911) 10.494 6.848 ( -4.559 0.000 -0.472) 4.583 6.877 ( -2.348 0.000 -0.843) 2.494 7.088 ( -0.261 0.000 -6.167) 6.173 7.335 ( 6.335 -0.000 4.371) 7.697 7.709 ( -1.359 -0.000 6.025) 6.177 7.749 ( -1.131 -0.000 1.148) 1.611 7.860 ( 6.778 -0.000 9.032) 11.292 8.072 ( 0.669 0.000 -7.285) 7.315 8.126 ( 6.477 0.000 -8.740) 10.878 8.409 ( -2.109 -0.000 4.378) 4.860 8.647 ( -2.828 0.000 -1.944) 3.431 8.937 ( -3.671 0.000 -1.430) 3.940 8.977 ( -3.143 0.000 1.900) 3.673 9.067 ( -1.423 0.000 -0.629) 1.556 9.201 ( -0.974 0.000 -2.382) 2.574======================= Grid point 42 (17/58) =======================q-point: ( 0.08 0.42 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 6.429 -0.000 12.542) 14.094 1.616 ( 8.691 -0.000 13.459) 16.021 1.797 ( 0.305 0.000 -3.083) 3.098 2.142 ( -8.584 0.000 -6.747) 10.918 2.295 ( 5.571 -0.000 -1.666) 5.815 2.430 ( 1.076 -0.000 -0.091) 1.080 2.535 ( 6.136 -0.000 1.716) 6.372 2.660 ( -4.652 0.000 0.809) 4.721 2.817 ( 0.098 0.000 -0.858) 0.864 2.920 ( 2.404 -0.000 4.575) 5.169 3.055 ( -4.090 0.000 -4.807) 6.312 3.204 ( -2.866 0.000 -5.532) 6.231 3.302 ( -5.027 0.000 0.360) 5.040 3.335 ( 9.581 -0.000 16.239) 18.855 3.711 ( -1.873 0.000 -3.466) 3.940 3.789 ( -7.812 0.000 -6.188) 9.966 4.056 ( 2.931 0.000 -2.780) 4.039 4.267 ( 1.434 -0.000 0.176) 1.445 5.535 ( -3.884 0.000 1.842) 4.299 5.591 ( -1.751 0.000 -0.851) 1.947 5.651 ( -0.642 -0.000 0.591) 0.873 5.761 ( 2.689 0.000 -2.497) 3.670 5.896 ( -1.608 -0.000 4.148) 4.449 5.994 ( -0.260 -0.000 1.123) 1.153 6.026 ( 1.035 -0.000 1.151) 1.548 6.201 ( 5.332 -0.000 1.625) 5.574 6.480 ( 5.033 -0.000 7.918) 9.382 6.741 ( -4.189 0.000 -1.534) 4.461 6.831 ( -0.417 -0.000 1.462) 1.520 6.920 ( -3.118 0.000 -7.084) 7.740 7.550 ( 5.711 -0.000 3.198) 6.545 7.689 ( 2.454 0.000 -6.209) 6.676 7.789 ( 1.735 -0.000 0.792) 1.907 7.971 ( -0.704 0.000 -1.522) 1.677 8.111 ( 3.582 -0.000 0.873) 3.687 8.227 ( 11.344 -0.000 1.932) 11.508 8.369 ( -5.891 0.000 -0.181) 5.894 8.596 ( 0.870 -0.000 -0.698) 1.116 8.825 ( -4.031 0.000 -1.087) 4.175 8.875 ( -10.483 0.000 0.255) 10.486 9.037 ( 2.697 -0.000 -1.327) 3.006 9.134 ( -1.734 0.000 -0.981) 1.992======================= Grid point 43 (18/58) =======================q-point: ( 0.08 -0.42 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( -9.424 0.000 -7.595) 12.104 1.617 ( -13.565 0.000 -8.717) 16.124 1.905 ( -1.057 -0.000 5.401) 5.504 2.136 ( 7.532 -0.000 9.129) 11.835 2.344 ( 5.649 -0.000 -1.835) 5.940 2.442 ( -2.699 0.000 0.827) 2.823 2.577 ( 0.546 0.000 -0.592) 0.805 2.639 ( -3.925 0.000 0.899) 4.027 2.793 ( 1.799 0.000 -4.884) 5.205 2.863 ( -4.420 0.000 -4.362) 6.210 3.022 ( 2.151 0.000 -1.925) 2.886 3.065 ( 1.764 0.000 -8.631) 8.809 3.269 ( 2.839 -0.000 2.382) 3.706 3.326 ( -12.330 0.000 -6.395) 13.890 3.700 ( 2.334 -0.000 -0.395) 2.367 3.827 ( 5.970 -0.000 9.329) 11.075 4.017 ( 1.460 0.000 -4.909) 5.121 4.312 ( 0.436 -0.000 1.447) 1.511 5.527 ( -1.400 -0.000 2.496) 2.862 5.615 ( 0.481 -0.000 3.808) 3.838 5.708 ( 0.267 -0.000 5.530) 5.536 5.792 ( 1.077 -0.000 1.436) 1.795 5.948 ( -3.167 -0.000 5.892) 6.689 6.012 ( -1.018 -0.000 1.974) 2.221 6.079 ( -1.398 -0.000 4.400) 4.617 6.278 ( -1.710 0.000 1.479) 2.261 6.464 ( -8.514 0.000 -6.290) 10.586 6.661 ( 3.257 -0.000 -1.898) 3.770 6.787 ( 1.109 0.000 -1.868) 2.173 6.990 ( 3.648 -0.000 6.577) 7.521 7.586 ( -1.581 0.000 -3.269) 3.631 7.650 ( 2.046 0.000 -3.147) 3.754 7.812 ( -0.714 0.000 -0.455) 0.846 7.954 ( 1.638 0.000 -1.702) 2.362 8.166 ( 1.451 -0.000 0.991) 1.757 8.276 ( -1.010 0.000 -1.301) 1.647 8.403 ( -3.083 0.000 -4.042) 5.084 8.532 ( 5.124 -0.000 -3.990) 6.494 8.728 ( -1.347 0.000 -0.059) 1.348 8.785 ( 0.248 -0.000 1.663) 1.681 9.092 ( 1.416 -0.000 0.882) 1.668 9.129 ( 0.704 -0.000 3.194) 3.271======================= Grid point 44 (19/58) =======================q-point: ( 0.08 -0.25 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -19.356 0.000 -10.095) 21.831 1.089 ( -18.482 0.000 -10.794) 21.403 1.915 ( -16.015 0.000 -7.463) 17.669 2.050 ( -15.164 0.000 -1.020) 15.199 2.392 ( -1.824 0.000 0.547) 1.904 2.419 ( 0.435 -0.000 1.711) 1.765 2.473 ( -1.270 0.000 -0.552) 1.385 2.593 ( 3.117 -0.000 -2.139) 3.780 2.737 ( 1.824 0.000 -2.628) 3.199 2.805 ( 4.611 -0.000 1.437) 4.830 2.943 ( -1.024 0.000 -2.365) 2.577 3.064 ( 2.504 -0.000 -1.580) 2.960 3.177 ( 7.368 -0.000 -3.036) 7.969 3.480 ( 8.628 -0.000 3.941) 9.485 3.797 ( 2.764 -0.000 2.233) 3.553 3.916 ( -3.002 0.000 -3.942) 4.955 3.987 ( 3.063 -0.000 -0.117) 3.066 4.305 ( -2.832 0.000 -0.124) 2.835 5.555 ( -0.183 -0.000 1.290) 1.303 5.700 ( 1.280 -0.000 1.841) 2.242 5.812 ( -5.199 0.000 4.074) 6.605 5.860 ( 2.409 -0.000 3.827) 4.522 5.985 ( -1.725 -0.000 2.362) 2.925 6.068 ( -2.132 -0.000 5.702) 6.088 6.139 ( -3.992 0.000 0.387) 4.011 6.142 ( -4.853 0.000 0.988) 4.953 6.252 ( -6.474 0.000 4.464) 7.863 6.723 ( 5.738 -0.000 -2.146) 6.126 6.829 ( 3.430 -0.000 -0.065) 3.431 7.138 ( 2.976 -0.000 2.234) 3.721 7.427 ( -8.188 0.000 -1.795) 8.383 7.622 ( -0.929 0.000 -1.879) 2.096 7.714 ( -2.978 0.000 -2.860) 4.129 7.874 ( -7.348 0.000 -5.238) 9.024 8.140 ( -4.270 0.000 0.813) 4.347 8.275 ( 2.069 0.000 -3.510) 4.074 8.285 ( 6.000 -0.000 2.797) 6.620 8.573 ( 11.579 0.000 -13.365) 17.683 8.766 ( -2.459 -0.000 5.636) 6.149 8.884 ( 6.083 -0.000 0.893) 6.148 9.146 ( 0.144 -0.000 3.416) 3.419 9.228 ( 1.064 -0.000 2.993) 3.177======================= Grid point 46 (20/58) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 13.117 13.117 12.848) 22.565 0.953 ( 16.508 16.508 11.270) 25.924 1.528 ( 23.599 23.599 21.967) 39.955 1.993 ( -0.077 -0.077 -4.120) 4.121 2.373 ( 0.759 0.759 -0.469) 1.171 2.440 ( 0.035 0.035 -0.014) 0.051 2.456 ( 0.666 0.666 -0.776) 1.220 2.628 ( -1.486 -1.486 3.107) 3.751 2.789 ( -1.149 -1.149 0.280) 1.648 2.802 ( 0.676 0.676 1.550) 1.821 2.947 ( -2.979 -2.979 0.025) 4.213 3.116 ( -4.018 -4.018 2.333) 6.142 3.284 ( -6.969 -6.969 0.356) 9.862 3.556 ( -4.134 -4.134 -5.635) 8.120 3.806 ( 0.086 0.086 -0.959) 0.967 3.863 ( 0.653 0.653 5.306) 5.386 4.076 ( -0.738 -0.738 0.102) 1.048 4.237 ( 2.605 2.605 0.705) 3.751 5.592 ( 0.680 0.680 1.314) 1.628 5.658 ( 1.128 1.128 -4.479) 4.754 5.768 ( -0.090 -0.090 -0.482) 0.498 5.893 ( -0.956 -0.956 -4.998) 5.178 5.944 ( 1.067 1.067 -0.771) 1.694 6.019 ( 0.788 0.788 -1.094) 1.561 6.065 ( 2.826 2.826 -3.658) 5.417 6.163 ( 2.923 2.923 -5.811) 7.131 6.185 ( 5.716 5.716 -4.498) 9.251 6.817 ( -2.495 -2.495 2.122) 4.117 6.831 ( -3.694 -3.694 0.096) 5.226 7.186 ( -1.137 -1.137 -2.933) 3.344 7.306 ( 4.397 4.397 2.577) 6.732 7.649 ( 1.770 1.770 2.230) 3.352 7.651 ( 5.319 5.319 5.697) 9.436 7.771 ( 3.963 3.963 5.361) 7.756 8.123 ( -1.234 -1.234 -1.541) 2.328 8.310 ( -0.834 -0.834 4.020) 4.190 8.340 ( -3.868 -3.868 -6.306) 8.348 8.720 ( -4.074 -4.074 8.947) 10.641 8.735 ( -0.586 -0.586 -1.072) 1.355 8.936 ( -4.124 -4.124 -0.769) 5.883 9.142 ( 1.030 1.030 -5.205) 5.406 9.236 ( -0.740 -0.740 -2.064) 2.314======================= Grid point 47 (21/58) =======================q-point: ( 0.08 0.25 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 12.043 5.521 12.338) 18.104 1.482 ( 12.216 11.092 11.808) 20.290 1.897 ( 0.391 0.445 -5.119) 5.153 2.221 ( 5.570 1.670 1.699) 6.058 2.356 ( 0.716 2.331 -2.993) 3.861 2.422 ( -1.089 -0.561 -1.034) 1.603 2.538 ( 8.962 5.536 3.854) 11.217 2.624 ( -3.971 -1.285 2.290) 4.761 2.737 ( -1.469 -3.791 1.549) 4.351 2.897 ( -0.779 3.023 3.842) 4.950 3.010 ( 5.300 0.154 9.771) 11.117 3.088 ( -3.840 -1.486 0.126) 4.119 3.183 ( -1.457 -3.686 1.949) 4.417 3.380 ( -5.988 -0.807 -1.138) 6.148 3.701 ( -3.053 -4.586 -3.426) 6.488 3.927 ( -1.996 0.564 -0.924) 2.271 4.056 ( -0.570 2.035 0.016) 2.113 4.281 ( 1.127 -1.246 -1.039) 1.976 5.549 ( -1.706 1.734 -2.450) 3.452 5.633 ( 0.322 -1.070 -2.527) 2.762 5.703 ( -1.673 0.786 -4.806) 5.149 5.800 ( 0.517 -1.748 -1.914) 2.643 5.867 ( 1.909 -1.098 -3.435) 4.080 6.018 ( 1.137 -0.553 -1.609) 2.047 6.085 ( 1.204 5.424 -2.461) 6.076 6.179 ( 5.440 -0.391 -0.202) 5.458 6.358 ( 7.249 5.134 6.135) 10.796 6.742 ( -4.185 -0.898 0.596) 4.322 6.795 ( -1.689 -2.217 -0.202) 2.794 7.052 ( -3.204 -0.833 -6.451) 7.251 7.500 ( 6.643 2.070 4.280) 8.169 7.704 ( -1.431 0.618 4.379) 4.648 7.826 ( 2.090 6.255 0.333) 6.603 8.024 ( 2.616 4.097 3.133) 5.783 8.091 ( 5.993 -3.079 -1.401) 6.882 8.183 ( 0.664 -2.185 -0.166) 2.290 8.369 ( -1.435 2.215 3.289) 4.217 8.639 ( 2.459 -0.150 -5.960) 6.449 8.775 ( -9.737 -2.351 6.884) 12.154 8.830 ( -4.842 -2.916 -0.058) 5.653 9.071 ( 0.271 -1.265 -2.811) 3.095 9.148 ( -2.029 -1.907 -3.442) 4.427======================= Grid point 48 (22/58) =======================q-point: ( 0.08 -0.58 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 114Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.709 ( 0.000 2.250 0.000) 2.250 1.736 ( -0.000 2.664 -0.000) 2.664 1.898 ( 0.000 5.707 0.000) 5.707 2.041 ( -0.000 4.103 -0.000) 4.103 2.366 ( -0.000 -1.091 0.000) 1.091 2.401 ( 0.000 -2.356 0.000) 2.356 2.573 ( -0.000 -0.774 0.000) 0.774 2.688 ( 0.000 5.175 0.000) 5.175 2.783 ( 0.000 -2.417 0.000) 2.417 2.928 ( 0.000 -5.670 0.000) 5.670 3.042 ( 0.000 4.839 0.000) 4.839 3.096 ( 0.000 -4.135 0.000) 4.135 3.266 ( 0.000 0.840 0.000) 0.840 3.532 ( -0.000 0.577 -0.000) 0.577 3.657 ( -0.000 -2.736 -0.000) 2.736 3.682 ( 0.000 5.551 0.000) 5.551 4.075 ( 0.000 -1.285 0.000) 1.285 4.267 ( 0.000 -1.978 0.000) 1.978 5.497 ( 0.000 0.410 0.000) 0.410 5.582 ( 0.000 -0.267 0.000) 0.267 5.643 ( 0.000 1.431 0.000) 1.431 5.778 ( 0.000 -1.359 0.000) 1.359 5.879 ( 0.000 0.119 0.000) 0.119 6.000 ( 0.000 -1.901 0.000) 1.901 6.079 ( 0.000 5.557 0.000) 5.557 6.242 ( 0.000 -1.501 0.000) 1.501 6.573 ( -0.000 2.727 -0.000) 2.727 6.688 ( 0.000 0.657 0.000) 0.657 6.823 ( -0.000 -3.738 -0.000) 3.738 6.845 ( 0.000 -0.254 0.000) 0.254 7.668 ( 0.000 4.415 0.000) 4.415 7.715 ( 0.000 0.866 0.000) 0.866 7.822 ( 0.000 1.107 0.000) 1.107 7.983 ( 0.000 -0.393 0.000) 0.393 8.172 ( 0.000 4.475 0.000) 4.475 8.274 ( 0.000 -0.809 0.000) 0.809 8.470 ( 0.000 1.821 0.000) 1.821 8.558 ( -0.000 -0.035 0.000) 0.035 8.735 ( -0.000 -2.188 -0.000) 2.188 8.744 ( 0.000 -1.030 0.000) 1.030 9.057 ( 0.000 -2.775 0.000) 2.775 9.068 ( -0.000 -2.571 0.000) 2.571======================= Grid point 52 (23/58) =======================q-point: ( 0.08 -0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( 9.473 19.041 -0.000) 21.268 1.186 ( 18.070 17.192 -0.000) 24.942 1.918 ( 11.135 21.130 -0.000) 23.885 2.069 ( 0.879 10.586 -0.000) 10.623 2.386 ( -0.171 0.847 -0.000) 0.864 2.440 ( -0.163 -0.747 0.000) 0.765 2.483 ( 0.889 1.327 -0.000) 1.597 2.582 ( 1.813 0.899 0.000) 2.024 2.702 ( -2.227 -5.324 0.000) 5.771 2.806 ( -2.108 -1.344 -0.000) 2.500 2.887 ( -1.076 -3.667 0.000) 3.821 3.065 ( 0.823 4.660 -0.000) 4.732 3.100 ( -3.264 -9.184 0.000) 9.747 3.431 ( -7.870 -10.206 0.000) 12.888 3.798 ( -2.421 -4.933 0.000) 5.495 3.877 ( 0.436 2.601 -0.000) 2.637 4.034 ( 3.660 -0.388 0.000) 3.680 4.277 ( -1.962 1.568 -0.000) 2.512 5.587 ( 1.131 0.381 0.000) 1.194 5.692 ( -1.601 -0.764 -0.000) 1.774 5.842 ( -0.694 4.045 -0.000) 4.104 5.924 ( 0.373 -1.525 0.000) 1.570 5.989 ( -1.032 2.900 -0.000) 3.078 6.052 ( -0.554 0.985 -0.000) 1.130 6.179 ( 0.941 4.199 -0.000) 4.303 6.277 ( 5.534 1.643 0.000) 5.773 6.397 ( 5.687 5.823 -0.000) 8.139 6.694 ( 0.140 -5.122 0.000) 5.124 6.777 ( -3.493 -1.713 -0.000) 3.890 7.167 ( 0.702 -2.433 0.000) 2.532 7.406 ( 0.478 6.938 -0.000) 6.954 7.646 ( 0.854 -2.200 0.000) 2.360 7.729 ( 6.326 6.106 -0.000) 8.792 7.857 ( 3.541 9.573 -0.000) 10.207 8.118 ( -2.744 0.846 -0.000) 2.872 8.255 ( -0.810 -2.630 0.000) 2.752 8.261 ( -1.900 -3.779 0.000) 4.230 8.398 ( -0.141 -8.234 0.000) 8.235 8.815 ( -1.749 -1.500 0.000) 2.304 8.840 ( -4.131 -4.084 0.000) 5.809 9.198 ( 0.662 -1.927 0.000) 2.037 9.252 ( -1.397 -0.572 -0.000) 1.510======================= Grid point 53 (24/58) =======================q-point: ( 0.08 0.08 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 12.110 12.110 5.614) 18.023 1.570 ( 12.729 12.729 5.001) 18.683 1.994 ( 0.284 0.284 -3.065) 3.091 2.273 ( 6.400 6.400 0.389) 9.059 2.395 ( -0.942 -0.942 -0.688) 1.499 2.467 ( -0.522 -0.522 -2.979) 3.069 2.483 ( 0.934 0.934 6.977) 7.101 2.627 ( -4.231 -4.231 2.013) 6.313 2.685 ( 9.395 9.395 -0.216) 13.288 2.849 ( 2.727 2.727 6.361) 7.438 2.863 ( -2.783 -2.783 0.971) 4.054 3.052 ( -2.269 -2.269 2.776) 4.242 3.125 ( 3.653 3.653 1.169) 5.296 3.268 ( -7.069 -7.069 0.858) 10.033 3.683 ( -5.675 -5.675 -3.417) 8.723 3.865 ( -3.479 -3.479 2.194) 5.388 4.110 ( 1.965 1.965 0.724) 2.872 4.252 ( -1.320 -1.320 0.327) 1.895 5.603 ( -0.085 -0.085 0.205) 0.238 5.658 ( -1.177 -1.177 -0.780) 1.838 5.791 ( 1.698 1.698 -4.732) 5.306 5.868 ( -0.309 -0.309 -4.803) 4.823 5.947 ( -0.298 -0.298 -3.888) 3.911 6.028 ( -0.837 -0.837 -1.190) 1.679 6.192 ( 3.406 3.406 -1.940) 5.192 6.304 ( 3.388 3.388 -6.213) 7.846 6.477 ( 7.177 7.177 -2.379) 10.425 6.664 ( -3.737 -3.737 2.307) 5.767 6.781 ( 1.158 1.158 0.015) 1.638 7.132 ( -2.080 -2.080 -4.335) 5.239 7.479 ( 3.837 3.837 3.265) 6.333 7.625 ( -1.867 -1.867 2.528) 3.656 7.951 ( 8.254 8.254 2.979) 12.048 8.028 ( 5.423 5.423 5.321) 9.335 8.054 ( -0.726 -0.726 -0.253) 1.057 8.127 ( -4.852 -4.852 -1.337) 6.991 8.346 ( 3.489 3.489 2.689) 5.620 8.492 ( -5.369 -5.369 10.831) 13.227 8.714 ( -6.576 -6.576 0.669) 9.324 8.764 ( -0.721 -0.721 -3.359) 3.511 9.136 ( -0.852 -0.852 -5.206) 5.344 9.188 ( -1.543 -1.543 -3.318) 3.971======================= Grid point 54 (25/58) =======================q-point: ( 0.08 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 6.615 5.223 4.616) 9.610 1.810 ( 1.805 0.599 1.020) 2.158 2.007 ( 6.180 8.578 1.057) 10.625 2.237 ( -4.512 3.006 -4.918) 7.320 2.304 ( -5.526 -2.607 -0.375) 6.122 2.378 ( 0.465 -2.093 -2.172) 3.052 2.548 ( 0.482 -0.553 0.939) 1.192 2.666 ( 0.408 -4.373 4.608) 6.366 2.787 ( -1.207 1.375 -0.615) 1.930 2.848 ( 1.006 0.231 0.235) 1.058 2.990 ( 0.414 1.005 4.476) 4.606 3.136 ( -4.918 1.787 1.246) 5.378 3.244 ( 3.390 0.389 1.864) 3.888 3.383 ( 7.533 -0.063 5.146) 9.123 3.564 ( 3.457 0.403 4.825) 5.950 3.845 ( -5.341 -4.452 3.710) 7.881 4.061 ( -4.508 3.388 -4.059) 6.948 4.229 ( 0.832 -3.350 -1.446) 3.743 5.540 ( -1.684 0.907 -2.609) 3.235 5.619 ( 1.358 -2.146 -4.718) 5.358 5.744 ( 0.851 3.534 -2.664) 4.506 5.780 ( -0.644 0.473 -2.086) 2.233 5.880 ( 1.471 -1.788 -2.867) 3.685 5.974 ( 0.873 -4.308 -3.499) 5.618 6.210 ( 0.601 3.176 -2.051) 3.828 6.244 ( 1.273 0.191 -2.537) 2.845 6.604 ( 5.001 4.429 2.382) 7.092 6.673 ( -1.050 -0.340 3.077) 3.269 6.770 ( 0.583 1.899 -2.259) 3.008 6.919 ( -5.282 -3.576 -7.208) 9.625 7.646 ( 1.473 2.709 6.036) 6.778 7.709 ( 1.523 0.617 5.477) 5.718 7.899 ( -4.603 2.807 -3.324) 6.334 7.973 ( -2.118 -3.211 -3.181) 4.992 8.245 ( 4.890 6.313 4.593) 9.212 8.280 ( 2.563 5.554 4.895) 7.834 8.476 ( -1.573 2.086 3.883) 4.680 8.525 ( -5.370 -0.516 4.370) 6.943 8.632 ( 0.007 -4.507 1.595) 4.781 8.720 ( 2.536 -4.867 -2.002) 5.842 9.023 ( 0.233 -1.877 -4.079) 4.496 9.062 ( -1.648 -2.551 -4.680) 5.579======================= Grid point 55 (26/58) =======================q-point: ( 0.08 -0.58 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.696 ( -4.592 4.592 -8.843) 10.972 1.785 ( -0.701 0.701 1.720) 1.985 1.936 ( -8.387 8.387 -7.624) 14.100 2.186 ( -0.365 0.365 4.791) 4.818 2.296 ( 1.614 -1.614 4.663) 5.191 2.367 ( 0.304 -0.304 -0.038) 0.431 2.591 ( 1.769 -1.769 0.031) 2.501 2.706 ( -0.185 0.185 -0.221) 0.342 2.783 ( -4.817 4.817 -3.190) 7.523 2.860 ( 5.502 -5.502 1.936) 8.019 3.051 ( 1.622 -1.622 0.623) 2.377 3.065 ( -2.901 2.901 2.101) 4.609 3.386 ( 3.197 -3.197 -2.310) 5.077 3.414 ( 2.098 -2.098 -3.033) 4.243 3.593 ( -5.668 5.668 -7.765) 11.160 3.905 ( 0.798 -0.798 5.435) 5.551 3.990 ( -0.362 0.362 6.072) 6.093 4.231 ( 2.331 -2.331 -0.851) 3.405 5.507 ( 0.098 -0.098 1.354) 1.361 5.574 ( 1.667 -1.667 -1.360) 2.722 5.706 ( -1.252 1.252 0.471) 1.832 5.762 ( -1.367 1.367 -0.133) 1.938 5.835 ( 1.107 -1.107 -1.747) 2.346 5.979 ( 2.563 -2.563 -0.839) 3.720 6.167 ( -2.618 2.618 -0.180) 3.706 6.196 ( -1.595 1.595 -1.566) 2.746 6.590 ( -4.188 4.188 -6.410) 8.727 6.735 ( 1.090 -1.090 -0.822) 1.747 6.748 ( 0.798 -0.798 0.787) 1.376 6.860 ( 3.107 -3.107 6.783) 8.082 7.667 ( -4.409 4.409 -4.027) 7.423 7.790 ( -0.654 0.654 -1.850) 2.069 7.820 ( -2.572 2.572 7.612) 8.436 7.958 ( 2.752 -2.752 1.967) 4.361 8.226 ( -7.381 7.381 -1.452) 10.538 8.271 ( -2.680 2.680 -5.553) 6.723 8.478 ( -1.558 1.558 -1.370) 2.594 8.506 ( -2.073 2.073 7.017) 7.605 8.750 ( 5.222 -5.222 -1.019) 7.454 8.788 ( 5.045 -5.045 -0.705) 7.170 9.007 ( 2.040 -2.040 -0.635) 2.954 9.027 ( 2.448 -2.448 2.204) 4.103======================= Grid point 58 (27/58) =======================q-point: ( 0.08 -0.08 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.566 ( 8.145 12.119 -0.000) 14.601 1.730 ( 5.729 6.548 -0.000) 8.701 2.028 ( 3.715 1.793 0.000) 4.125 2.285 ( -5.294 -6.873 0.000) 8.676 2.396 ( 1.519 0.373 0.000) 1.564 2.464 ( 3.037 4.035 -0.000) 5.050 2.486 ( -2.145 -3.880 0.000) 4.433 2.523 ( -1.303 -0.662 -0.000) 1.462 2.792 ( 1.618 -1.267 0.000) 2.055 2.822 ( 0.459 0.441 -0.000) 0.637 2.834 ( 0.161 0.215 -0.000) 0.268 3.038 ( -7.899 -6.175 -0.000) 10.026 3.102 ( 12.785 11.843 -0.000) 17.428 3.336 ( 3.140 11.885 -0.000) 12.293 3.548 ( -4.884 -9.789 0.000) 10.940 3.754 ( -11.881 -4.525 -0.000) 12.713 4.129 ( 3.914 0.876 0.000) 4.011 4.216 ( -1.793 -2.292 0.000) 2.910 5.609 ( -0.015 1.040 -0.000) 1.040 5.642 ( -2.060 -0.264 -0.000) 2.077 5.892 ( 1.177 0.668 0.000) 1.353 5.914 ( -0.458 0.121 -0.000) 0.474 5.983 ( -1.867 2.109 -0.000) 2.816 6.026 ( -2.666 -0.119 -0.000) 2.668 6.334 ( 3.431 5.633 -0.000) 6.596 6.451 ( 6.548 2.009 0.000) 6.849 6.514 ( -2.604 -4.488 0.000) 5.189 6.567 ( -1.384 -1.606 0.000) 2.120 6.873 ( 8.370 5.797 0.000) 10.181 7.118 ( -1.349 -5.090 0.000) 5.266 7.509 ( 0.529 2.012 -0.000) 2.081 7.556 ( -2.715 -0.987 -0.000) 2.889 7.954 ( 5.044 -1.560 0.000) 5.280 8.029 ( -0.901 -4.094 0.000) 4.192 8.053 ( 4.590 0.774 0.000) 4.655 8.155 ( 0.777 3.920 -0.000) 3.996 8.244 ( 1.523 -3.156 0.000) 3.504 8.416 ( -0.590 2.388 -0.000) 2.460 8.606 ( -3.249 0.463 -0.000) 3.282 8.764 ( -5.982 -1.258 -0.000) 6.113 9.171 ( 0.751 -1.203 0.000) 1.418 9.198 ( -1.093 -1.612 0.000) 1.948======================= Grid point 59 (28/58) =======================q-point: ( 0.08 0.08 -0.58)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( -5.175 -5.175 1.674) 7.508 1.733 ( 5.175 5.175 1.674) 7.508 2.155 ( -7.383 -7.383 0.450) 10.451 2.155 ( 7.383 7.383 0.450) 10.451 2.407 ( -1.608 -1.608 -2.836) 3.635 2.407 ( 1.608 1.608 -2.836) 3.635 2.526 ( -1.501 -1.501 1.757) 2.755 2.526 ( 1.501 1.501 1.757) 2.755 2.815 ( -0.800 -0.800 0.193) 1.148 2.815 ( 0.800 0.800 0.193) 1.148 2.960 ( -5.455 -5.455 6.003) 9.774 2.960 ( 5.455 5.455 6.003) 9.774 3.367 ( -1.559 -1.559 -2.066) 3.021 3.367 ( 1.559 1.559 -2.066) 3.021 3.529 ( -8.955 -8.955 5.000) 13.616 3.529 ( 8.955 8.955 5.000) 13.616 4.187 ( -1.635 -1.635 -0.298) 2.331 4.187 ( 1.635 1.635 -0.298) 2.331 5.610 ( -0.543 -0.543 -0.470) 0.900 5.610 ( 0.543 0.543 -0.470) 0.900 5.853 ( -0.774 -0.774 -4.359) 4.494 5.853 ( 0.774 0.774 -4.359) 4.494 5.967 ( -1.451 -1.451 -2.354) 3.123 5.967 ( 1.451 1.451 -2.354) 3.123 6.323 ( -2.516 -2.516 -5.865) 6.859 6.323 ( 2.516 2.516 -5.865) 6.859 6.603 ( -0.001 -0.001 3.290) 3.290 6.603 ( 0.001 0.001 3.290) 3.290 6.961 ( -6.223 -6.223 -5.986) 10.644 6.961 ( 6.223 6.223 -5.986) 10.644 7.576 ( -0.887 -0.887 4.867) 5.026 7.576 ( 0.887 0.887 4.867) 5.026 7.984 ( -0.113 -0.113 -1.546) 1.554 7.984 ( 0.113 0.113 -1.546) 1.554 8.239 ( -1.472 -1.472 6.335) 6.669 8.239 ( 1.472 1.472 6.335) 6.669 8.368 ( -4.217 -4.217 4.780) 7.643 8.368 ( 4.217 4.217 4.780) 7.643 8.633 ( -5.015 -5.015 -0.536) 7.113 8.633 ( 5.015 5.015 -0.536) 7.113 9.131 ( -0.921 -0.921 -4.784) 4.958 9.131 ( 0.921 0.921 -4.784) 4.958======================= Grid point 65 (29/58) =======================q-point: ( 0.08 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.468 ( 4.945 14.406 -4.368) 15.845 1.580 ( 10.426 14.508 -5.303) 18.636 1.981 ( 0.382 0.415 1.715) 1.805 2.286 ( 1.001 -1.878 3.156) 3.806 2.363 ( 0.184 -4.215 3.690) 5.605 2.434 ( -1.339 -1.832 0.186) 2.277 2.526 ( -0.279 1.868 -3.738) 4.188 2.632 ( -2.478 -2.656 -4.000) 5.403 2.722 ( 3.546 5.540 1.646) 6.780 2.830 ( 1.955 3.607 -2.438) 4.773 2.885 ( -1.146 -1.418 -5.817) 6.096 2.982 ( 3.290 -0.355 -4.082) 5.254 3.229 ( -5.033 -1.992 -1.880) 5.731 3.290 ( 0.397 8.600 0.326) 8.615 3.640 ( -4.490 -6.663 0.124) 8.036 3.896 ( -2.375 -1.798 -0.274) 2.992 4.030 ( 4.552 -1.466 1.016) 4.889 4.285 ( -3.142 -1.466 -0.700) 3.537 5.578 ( 0.584 0.499 1.881) 2.032 5.678 ( 0.176 -0.660 0.228) 0.720 5.809 ( 0.355 -0.955 5.139) 5.239 5.879 ( -1.791 2.101 6.238) 6.822 5.991 ( -2.452 1.596 3.456) 4.528 6.110 ( -3.244 3.306 0.481) 4.657 6.199 ( 3.945 1.512 5.768) 7.150 6.282 ( 1.473 4.871 1.862) 5.418 6.480 ( 5.962 6.034 0.961) 8.537 6.627 ( 0.007 -3.547 -1.963) 4.054 6.750 ( 0.833 -1.676 -0.730) 2.009 7.078 ( 0.009 -4.056 3.119) 5.117 7.531 ( -0.330 1.059 -1.482) 1.851 7.621 ( -0.294 1.382 -1.959) 2.416 7.839 ( 4.772 -0.291 -0.139) 4.783 7.958 ( 5.920 -1.161 -4.090) 7.289 8.120 ( -3.813 -4.585 -0.495) 5.984 8.211 ( -2.319 3.219 -2.231) 4.551 8.316 ( 1.618 -7.983 -7.812) 11.286 8.425 ( 1.042 8.030 -3.875) 8.976 8.700 ( -3.839 -4.148 -0.050) 5.652 8.825 ( -1.352 1.832 2.037) 3.055 9.121 ( 0.006 -1.868 2.699) 3.283 9.185 ( -1.516 -1.820 3.577) 4.290======================= Grid point 70 (30/58) =======================q-point: ( 0.08 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 1.830 3.857 -1.580) 4.552 1.822 ( 1.428 0.328 6.652) 6.811 1.966 ( 4.693 -0.100 6.158) 7.743 2.076 ( 2.543 0.926 1.666) 3.178 2.239 ( 0.001 -2.647 -3.135) 4.103 2.387 ( -2.823 -4.253 -0.717) 5.154 2.571 ( 1.794 -1.047 -0.772) 2.216 2.675 ( 0.116 -2.924 -2.510) 3.855 2.785 ( 1.003 3.725 0.601) 3.904 2.891 ( -2.116 1.486 -5.953) 6.490 2.992 ( -2.388 -1.395 -6.854) 7.391 3.021 ( 0.657 -2.467 0.692) 2.645 3.327 ( 2.665 6.778 -3.395) 8.035 3.526 ( -5.001 2.397 -4.275) 7.003 3.653 ( 1.728 -0.667 3.513) 3.972 3.775 ( 1.642 3.006 3.389) 4.818 3.964 ( -0.808 -3.791 -2.183) 4.448 4.261 ( -1.361 -1.823 -0.713) 2.384 5.552 ( -1.307 1.750 2.336) 3.198 5.645 ( 0.734 0.353 2.146) 2.295 5.703 ( 1.593 0.367 3.826) 4.161 5.776 ( -0.800 0.126 4.618) 4.689 5.943 ( -2.941 1.374 4.127) 5.251 6.083 ( -1.225 0.993 5.220) 5.453 6.124 ( 4.761 0.935 4.014) 6.297 6.250 ( -0.466 -2.429 4.092) 4.781 6.596 ( 2.347 -0.450 0.076) 2.391 6.688 ( 1.282 5.650 -3.767) 6.911 6.779 ( -0.805 1.330 -3.987) 4.280 6.879 ( -3.089 -4.327 5.903) 7.944 7.555 ( 2.708 -4.535 -6.400) 8.298 7.672 ( 5.023 -2.282 2.018) 5.874 7.777 ( -0.320 -2.821 -1.494) 3.208 7.960 ( 0.999 -1.709 -2.056) 2.855 8.113 ( 1.337 -3.311 -2.001) 4.093 8.247 ( 3.272 -8.776 -4.455) 10.372 8.364 ( 0.550 6.938 -0.891) 7.017 8.533 ( -4.206 -2.065 -1.363) 4.880 8.804 ( -1.404 8.034 -1.435) 8.281 8.848 ( -1.010 4.359 0.557) 4.509 9.041 ( 0.320 -1.361 1.325) 1.926 9.095 ( -3.019 -0.593 1.268) 3.328======================= Grid point 71 (31/58) =======================q-point: ( 0.08 -0.25 0.58)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( -1.012 1.012 0.536) 1.529 1.821 ( -3.098 3.098 -2.965) 5.291 2.116 ( 1.631 -1.631 1.478) 2.740 2.127 ( 0.351 -0.351 -0.588) 0.770 2.324 ( 3.368 -3.368 7.134) 8.578 2.367 ( 1.836 -1.836 0.855) 2.733 2.555 ( -0.320 0.320 -6.015) 6.032 2.566 ( -0.701 0.701 -1.858) 2.106 2.774 ( 0.723 -0.723 -1.477) 1.796 2.826 ( 1.766 -1.766 -4.312) 4.983 2.898 ( 0.701 -0.701 -0.602) 1.160 2.992 ( -0.694 0.694 -2.919) 3.080 3.331 ( -1.926 1.926 -1.420) 3.072 3.339 ( 1.077 -1.077 -2.684) 3.086 3.681 ( -3.979 3.979 -1.191) 5.752 3.682 ( -5.853 5.853 -1.420) 8.398 4.069 ( 3.434 -3.434 4.422) 6.569 4.208 ( 0.837 -0.837 -2.975) 3.202 5.588 ( -0.514 0.514 2.655) 2.753 5.669 ( 0.240 -0.240 -0.987) 1.044 5.835 ( 0.552 -0.552 5.444) 5.499 5.858 ( -0.839 0.839 4.734) 4.880 5.975 ( -2.022 2.022 3.958) 4.883 6.099 ( -4.490 4.490 0.457) 6.367 6.277 ( 1.770 -1.770 6.216) 6.701 6.359 ( -0.386 0.386 6.505) 6.528 6.564 ( 1.548 -1.548 -5.070) 5.522 6.587 ( -0.668 0.668 -4.127) 4.234 6.889 ( 2.866 -2.866 5.002) 6.438 6.942 ( 1.223 -1.223 4.777) 5.080 7.527 ( 1.660 -1.660 -1.767) 2.938 7.639 ( -1.630 1.630 -5.736) 6.182 7.873 ( 4.526 -4.526 3.330) 7.215 7.956 ( 2.194 -2.194 -0.663) 3.173 8.098 ( 4.477 -4.477 -5.603) 8.454 8.164 ( 4.258 -4.258 -9.104) 10.916 8.354 ( -2.314 2.314 -0.309) 3.287 8.409 ( -0.938 0.938 -2.870) 3.162 8.756 ( -4.167 4.167 -0.557) 5.919 8.756 ( -5.032 5.032 -0.414) 7.128 9.115 ( 0.877 -0.877 3.663) 3.867 9.119 ( 0.813 -0.813 3.276) 3.472======================= Grid point 76 (32/58) =======================q-point: ( 0.08 0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( 4.613 -4.613 16.613) 17.848 1.562 ( 7.664 -7.664 16.063) 19.378 1.799 ( 0.170 -0.170 -3.271) 3.280 2.190 ( 0.858 -0.858 1.376) 1.835 2.305 ( 2.126 -2.126 -1.025) 3.177 2.362 ( -1.142 1.142 -3.979) 4.294 2.477 ( 4.726 -4.726 1.977) 6.970 2.747 ( -2.668 2.668 -4.606) 5.954 2.781 ( -3.202 3.202 4.458) 6.355 2.917 ( 1.462 -1.462 1.580) 2.603 3.134 ( -1.142 1.142 -1.617) 2.285 3.143 ( -4.446 4.446 -6.451) 9.008 3.237 ( 4.673 -4.673 12.716) 14.330 3.430 ( 0.398 -0.398 1.189) 1.316 3.694 ( -5.209 5.209 -3.957) 8.362 3.931 ( -0.057 0.057 -4.086) 4.087 3.974 ( 0.943 -0.943 -4.832) 5.013 4.248 ( 0.704 -0.704 0.373) 1.063 5.568 ( -2.708 2.708 0.815) 3.915 5.648 ( -1.349 1.349 -1.039) 2.173 5.689 ( -0.295 0.295 -1.318) 1.382 5.696 ( 1.162 -1.162 1.865) 2.485 5.897 ( -1.866 1.866 3.556) 4.429 6.009 ( 0.695 -0.695 2.048) 2.271 6.054 ( 2.358 -2.358 1.380) 3.609 6.097 ( 2.959 -2.959 3.519) 5.468 6.421 ( 3.943 -3.943 10.112) 11.547 6.810 ( -2.280 2.280 -1.053) 3.393 6.814 ( -2.319 2.319 -1.015) 3.434 6.956 ( -1.008 1.008 -7.107) 7.248 7.478 ( 4.758 -4.758 4.445) 8.065 7.668 ( 3.237 -3.237 -10.422) 11.383 7.767 ( 0.501 -0.501 0.317) 0.777 7.979 ( 1.610 -1.610 1.239) 2.592 8.048 ( 0.944 -0.944 0.034) 1.335 8.112 ( 5.503 -5.503 2.167) 8.078 8.472 ( -0.972 0.972 2.261) 2.646 8.560 ( -4.185 4.185 -2.160) 6.300 8.892 ( -1.875 1.875 -0.622) 2.724 8.938 ( -1.419 1.419 -1.550) 2.536 9.065 ( -1.316 1.316 -0.210) 1.873 9.122 ( -2.045 2.045 -2.658) 3.928======================= Grid point 79 (33/58) =======================q-point: ( 0.17 -0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.949 ( -22.351 0.000 -0.000) 22.351 0.966 ( -22.141 0.000 -0.000) 22.141 1.801 ( -30.693 0.000 -0.000) 30.693 2.067 ( -6.519 0.000 -0.000) 6.519 2.388 ( -1.411 0.000 -0.000) 1.411 2.439 ( 0.110 -0.000 0.000) 0.110 2.470 ( -1.631 0.000 -0.000) 1.631 2.571 ( 1.972 -0.000 0.000) 1.972 2.712 ( 2.961 -0.000 0.000) 2.961 2.847 ( 3.468 -0.000 0.000) 3.468 2.892 ( 3.851 -0.000 0.000) 3.851 3.061 ( -3.203 0.000 -0.000) 3.203 3.135 ( 11.189 -0.000 0.000) 11.189 3.522 ( 11.163 -0.000 0.000) 11.163 3.828 ( 1.349 -0.000 0.000) 1.349 3.863 ( -3.293 0.000 -0.000) 3.293 3.982 ( 1.858 -0.000 0.000) 1.858 4.301 ( -2.982 0.000 -0.000) 2.982 5.570 ( -0.732 0.000 -0.000) 0.732 5.711 ( 1.647 -0.000 0.000) 1.647 5.855 ( -6.828 0.000 -0.000) 6.828 5.916 ( 2.704 -0.000 0.000) 2.704 6.002 ( -6.769 0.000 -0.000) 6.769 6.056 ( -0.554 0.000 -0.000) 0.554 6.197 ( -0.894 0.000 -0.000) 0.894 6.199 ( -3.642 0.000 -0.000) 3.642 6.326 ( -4.484 0.000 -0.000) 4.484 6.686 ( 5.397 -0.000 0.000) 5.397 6.826 ( 3.703 -0.000 0.000) 3.703 7.162 ( 3.474 -0.000 0.000) 3.474 7.411 ( -8.638 0.000 -0.000) 8.638 7.603 ( -2.778 0.000 -0.000) 2.778 7.680 ( -2.372 0.000 -0.000) 2.372 7.824 ( -9.239 0.000 -0.000) 9.239 8.152 ( -3.519 0.000 -0.000) 3.519 8.232 ( 1.803 -0.000 0.000) 1.803 8.309 ( 8.253 -0.000 0.000) 8.253 8.395 ( 9.070 -0.000 0.000) 9.070 8.827 ( -1.567 0.000 -0.000) 1.567 8.892 ( 6.918 -0.000 0.000) 6.918 9.187 ( 1.737 -0.000 0.000) 1.737 9.267 ( 0.464 -0.000 0.000) 0.464======================= Grid point 81 (34/58) =======================q-point: ( 0.17 0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( -0.000 -0.000 22.616) 22.616 0.958 ( -0.000 -0.000 22.616) 22.616 1.663 ( -0.000 -0.000 32.424) 32.424 1.889 ( 0.000 0.000 -5.554) 5.554 2.323 ( 0.000 0.000 -2.323) 2.323 2.422 ( 0.000 0.000 -1.464) 1.464 2.422 ( 0.000 0.000 -1.464) 1.464 2.801 ( -0.000 -0.000 9.375) 9.375 2.811 ( -0.000 -0.000 2.404) 2.404 2.811 ( -0.000 -0.000 2.404) 2.404 3.046 ( 0.000 0.000 -6.910) 6.910 3.282 ( -0.000 -0.000 5.431) 5.431 3.379 ( 0.000 0.000 -6.580) 6.580 3.379 ( 0.000 0.000 -6.580) 6.580 3.819 ( -0.000 -0.000 0.853) 0.853 4.051 ( 0.000 0.000 -4.273) 4.273 4.051 ( 0.000 0.000 -4.273) 4.273 4.125 ( -0.000 -0.000 6.693) 6.693 5.613 ( -0.000 -0.000 2.497) 2.497 5.613 ( -0.000 -0.000 2.497) 2.497 5.796 ( 0.000 0.000 -7.697) 7.697 5.796 ( 0.000 0.000 -7.697) 7.697 5.848 ( -0.000 -0.000 4.767) 4.767 5.977 ( 0.000 0.000 -1.375) 1.375 5.997 ( 0.000 0.000 -1.467) 1.467 5.997 ( 0.000 0.000 -1.467) 1.467 6.091 ( -0.000 -0.000 10.403) 10.403 6.904 ( 0.000 0.000 -0.824) 0.824 6.904 ( 0.000 0.000 -0.824) 0.824 7.082 ( 0.000 0.000 -6.787) 6.787 7.264 ( -0.000 -0.000 4.762) 4.762 7.744 ( -0.000 -0.000 1.625) 1.625 7.788 ( -0.000 -0.000 10.252) 10.252 7.788 ( -0.000 -0.000 10.252) 10.252 7.969 ( 0.000 0.000 -19.267) 19.267 8.096 ( 0.000 0.000 -3.339) 3.339 8.429 ( -0.000 -0.000 4.568) 4.568 8.694 ( 0.000 0.000 -0.247) 0.247 8.978 ( 0.000 0.000 -2.765) 2.765 8.978 ( 0.000 0.000 -2.765) 2.765 9.102 ( -0.000 -0.000 2.752) 2.752 9.212 ( 0.000 0.000 -2.172) 2.172======================= Grid point 82 (35/58) =======================q-point: ( 0.17 0.33 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 6.274 -0.000 18.638) 19.666 1.461 ( 6.389 -0.000 17.677) 18.796 1.798 ( -0.069 0.000 -3.228) 3.229 2.179 ( 5.234 -0.000 7.213) 8.911 2.265 ( -3.080 0.000 -3.489) 4.654 2.397 ( 1.654 0.000 -2.308) 2.840 2.416 ( 4.154 -0.000 0.395) 4.173 2.770 ( -5.819 0.000 -3.627) 6.856 2.843 ( -2.357 0.000 0.441) 2.398 2.889 ( 0.938 -0.000 3.173) 3.308 3.124 ( 0.312 -0.000 5.841) 5.850 3.184 ( 1.817 -0.000 3.689) 4.112 3.229 ( 1.063 0.000 -10.216) 10.271 3.403 ( -3.717 -0.000 4.523) 5.855 3.773 ( -4.377 0.000 -2.005) 4.815 3.894 ( -2.446 0.000 -5.920) 6.406 3.981 ( 4.137 0.000 -5.399) 6.801 4.240 ( 0.913 -0.000 1.736) 1.962 5.615 ( -2.577 0.000 -0.337) 2.599 5.633 ( -1.506 0.000 0.489) 1.584 5.671 ( -2.336 0.000 -0.106) 2.338 5.720 ( 0.936 -0.000 0.191) 0.955 5.929 ( -1.861 -0.000 4.957) 5.294 5.998 ( 0.615 -0.000 2.142) 2.228 6.001 ( 0.542 -0.000 1.844) 1.922 6.083 ( 5.695 -0.000 2.934) 6.406 6.377 ( 4.641 -0.000 11.014) 11.952 6.825 ( -4.013 0.000 -1.781) 4.390 6.857 ( -1.723 0.000 -0.905) 1.947 6.958 ( -0.379 0.000 -6.700) 6.711 7.424 ( 5.981 -0.000 3.745) 7.057 7.634 ( 2.083 0.000 -10.910) 11.107 7.763 ( 0.744 -0.000 -0.139) 0.757 7.977 ( 0.359 0.000 -0.436) 0.564 8.013 ( 4.623 -0.000 5.299) 7.032 8.064 ( 5.069 -0.000 -0.485) 5.093 8.476 ( -3.222 0.000 2.055) 3.822 8.621 ( -3.994 0.000 -0.878) 4.090 8.893 ( -2.736 0.000 -1.893) 3.327 8.968 ( 2.939 -0.000 -1.293) 3.211 9.059 ( -5.574 0.000 -1.347) 5.735 9.156 ( -0.577 0.000 -2.053) 2.132======================= Grid point 83 (36/58) =======================q-point: ( 0.17 0.50 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 134Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.692 ( -4.733 0.000 -1.623) 5.003 1.799 ( -2.844 -0.000 5.323) 6.035 1.923 ( 3.272 -0.000 10.188) 10.701 2.045 ( -4.079 0.000 0.299) 4.090 2.237 ( 4.104 -0.000 -3.294) 5.262 2.424 ( 3.215 -0.000 -0.292) 3.228 2.546 ( 4.138 -0.000 -0.409) 4.158 2.669 ( 1.048 -0.000 -0.673) 1.246 2.783 ( -2.896 0.000 -2.901) 4.100 2.907 ( -0.587 0.000 -7.814) 7.836 3.007 ( 0.435 -0.000 3.192) 3.221 3.034 ( 1.439 0.000 -9.442) 9.551 3.297 ( -6.174 0.000 -1.662) 6.394 3.564 ( -6.653 0.000 -3.520) 7.526 3.642 ( 5.534 -0.000 5.989) 8.154 3.772 ( -4.928 0.000 3.660) 6.139 3.957 ( 4.539 0.000 -4.986) 6.742 4.282 ( 2.188 -0.000 0.304) 2.209 5.568 ( -1.890 0.000 1.007) 2.142 5.630 ( -1.672 -0.000 2.943) 3.385 5.689 ( 0.700 -0.000 3.185) 3.261 5.788 ( -0.469 -0.000 5.710) 5.729 5.998 ( -1.896 -0.000 5.832) 6.132 6.038 ( -1.551 -0.000 2.941) 3.325 6.099 ( -0.531 -0.000 6.384) 6.406 6.258 ( 3.312 -0.000 4.004) 5.196 6.567 ( -0.317 -0.000 0.834) 0.892 6.675 ( -5.517 0.000 -5.158) 7.552 6.788 ( -1.079 0.000 -5.044) 5.158 6.917 ( 3.416 -0.000 5.785) 6.718 7.527 ( 5.800 0.000 -5.704) 8.135 7.616 ( 2.589 -0.000 1.366) 2.927 7.781 ( 3.040 -0.000 -0.905) 3.172 7.934 ( 0.597 0.000 -3.171) 3.227 8.122 ( 2.862 -0.000 -0.900) 3.000 8.204 ( 10.752 -0.000 -4.413) 11.622 8.360 ( -6.622 0.000 -0.596) 6.649 8.582 ( -0.210 0.000 -1.063) 1.084 8.818 ( -5.027 0.000 -0.250) 5.033 8.852 ( -8.034 0.000 -0.936) 8.088 9.035 ( 3.532 -0.000 0.930) 3.652 9.130 ( 0.092 -0.000 0.740) 0.745======================= Grid point 84 (37/58) =======================q-point: ( 0.17 -0.33 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( -15.472 0.000 -5.316) 16.360 1.456 ( -18.096 0.000 -6.473) 19.218 1.978 ( -0.849 -0.000 1.329) 1.577 2.272 ( 1.147 -0.000 3.711) 3.884 2.359 ( 5.017 -0.000 3.910) 6.361 2.452 ( 0.421 -0.000 0.055) 0.424 2.529 ( -1.324 0.000 -4.858) 5.035 2.646 ( -2.849 0.000 -0.883) 2.982 2.702 ( -0.224 0.000 -0.055) 0.230 2.793 ( -9.268 0.000 -4.084) 10.128 2.906 ( 3.582 0.000 -5.304) 6.400 2.954 ( 5.478 -0.000 -3.821) 6.679 3.265 ( -12.195 0.000 -1.003) 12.236 3.310 ( 6.491 -0.000 1.163) 6.594 3.694 ( 5.775 -0.000 -0.052) 5.775 3.915 ( 2.430 -0.000 -1.530) 2.872 3.969 ( 0.560 -0.000 1.823) 1.907 4.323 ( 1.002 -0.000 -0.140) 1.012 5.569 ( -1.063 -0.000 1.574) 1.899 5.673 ( 1.160 -0.000 1.146) 1.630 5.806 ( 2.276 -0.000 4.577) 5.112 5.907 ( -3.305 -0.000 7.764) 8.438 6.028 ( -2.752 0.000 1.586) 3.177 6.098 ( -1.253 -0.000 5.689) 5.826 6.192 ( -2.877 -0.000 5.142) 5.892 6.280 ( -6.155 0.000 -2.011) 6.475 6.394 ( -7.778 0.000 1.288) 7.884 6.617 ( 4.506 -0.000 -2.270) 5.046 6.755 ( 3.597 -0.000 -1.436) 3.873 7.076 ( 3.301 -0.000 1.860) 3.789 7.543 ( -1.181 0.000 0.145) 1.190 7.615 ( -0.870 0.000 -0.960) 1.296 7.788 ( -2.397 0.000 -1.723) 2.952 7.895 ( 2.615 0.000 -3.302) 4.213 8.164 ( 5.833 -0.000 -1.173) 5.949 8.242 ( -0.928 0.000 -1.776) 2.004 8.296 ( 6.704 0.000 -6.886) 9.611 8.413 ( -9.001 0.000 -5.060) 10.326 8.743 ( 4.320 -0.000 0.723) 4.380 8.830 ( -1.650 -0.000 2.361) 2.880 9.120 ( 2.304 -0.000 1.690) 2.857 9.203 ( 1.529 -0.000 3.499) 3.819======================= Grid point 93 (38/58) =======================q-point: ( 0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 131Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( 8.830 8.830 8.942) 15.359 1.704 ( 9.332 9.332 7.720) 15.289 1.918 ( 2.121 2.121 -3.794) 4.837 2.261 ( 1.775 1.775 -2.111) 3.279 2.374 ( -1.491 -1.491 -0.938) 2.308 2.390 ( -1.648 -1.648 -4.513) 5.080 2.579 ( -2.476 -2.476 1.838) 3.955 2.675 ( -1.827 -1.827 2.428) 3.545 2.714 ( 9.009 9.009 3.225) 13.143 2.877 ( -4.057 -4.057 0.170) 5.740 3.014 ( -1.546 -1.546 5.603) 6.015 3.114 ( 3.160 3.160 -2.198) 4.980 3.175 ( 6.530 6.530 12.487) 15.531 3.320 ( -5.121 -5.121 3.736) 8.149 3.602 ( -4.418 -4.418 -4.080) 7.462 3.922 ( -1.906 -1.906 2.610) 3.752 4.093 ( 1.172 1.172 -3.023) 3.448 4.243 ( -2.139 -2.139 -1.281) 3.285 5.586 ( 0.311 0.311 -5.558) 5.576 5.590 ( -1.163 -1.163 -1.669) 2.343 5.733 ( 0.485 0.485 -1.399) 1.558 5.780 ( 0.807 0.807 -2.681) 2.914 5.846 ( -0.117 -0.117 -3.767) 3.771 5.993 ( -1.551 -1.551 -1.811) 2.845 6.181 ( 2.391 2.391 0.184) 3.386 6.200 ( 2.880 2.880 -3.526) 5.388 6.480 ( 6.655 6.655 3.285) 9.968 6.705 ( -2.204 -2.204 1.819) 3.609 6.771 ( -0.352 -0.352 -0.991) 1.109 7.010 ( -3.471 -3.471 -7.374) 8.859 7.568 ( 4.485 4.485 5.126) 8.155 7.708 ( -0.269 -0.269 5.087) 5.101 7.957 ( 2.450 2.450 -4.251) 5.484 8.011 ( -2.489 -2.489 -2.604) 4.379 8.150 ( 1.352 1.352 4.994) 5.347 8.156 ( 7.712 7.712 5.270) 12.112 8.418 ( 2.372 2.372 3.986) 5.210 8.645 ( 0.224 0.224 -5.083) 5.093 8.708 ( -4.744 -4.744 6.099) 9.067 8.731 ( -5.882 -5.882 0.902) 8.368 9.037 ( -1.578 -1.578 -3.674) 4.299 9.103 ( -2.331 -2.331 -4.649) 5.699======================= Grid point 94 (39/58) =======================q-point: ( 0.17 -0.67 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 114Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( 0.000 2.348 0.000) 2.348 1.782 ( -0.000 1.556 -0.000) 1.556 2.058 ( 0.000 9.390 0.000) 9.390 2.141 ( -0.000 5.447 -0.000) 5.447 2.326 ( -0.000 -2.994 0.000) 2.994 2.340 ( 0.000 -3.784 -0.000) 3.784 2.558 ( 0.000 -0.179 0.000) 0.179 2.728 ( 0.000 -5.539 0.000) 5.539 2.769 ( 0.000 1.226 0.000) 1.226 2.849 ( 0.000 0.752 0.000) 0.752 3.041 ( 0.000 0.688 0.000) 0.688 3.131 ( 0.000 3.599 0.000) 3.599 3.267 ( 0.000 -0.583 0.000) 0.583 3.422 ( 0.000 -9.277 0.000) 9.277 3.718 ( -0.000 6.668 -0.000) 6.668 3.818 ( 0.000 6.786 0.000) 6.786 4.034 ( 0.000 -2.242 0.000) 2.242 4.194 ( 0.000 -5.326 0.000) 5.326 5.509 ( 0.000 0.767 0.000) 0.767 5.555 ( 0.000 -1.643 0.000) 1.643 5.714 ( 0.000 4.845 0.000) 4.845 5.764 ( 0.000 0.264 0.000) 0.264 5.856 ( 0.000 -2.376 0.000) 2.376 5.932 ( 0.000 -4.524 0.000) 4.524 6.186 ( 0.000 3.874 0.000) 3.874 6.222 ( 0.000 -0.251 0.000) 0.251 6.647 ( -0.000 4.387 -0.000) 4.387 6.710 ( 0.000 1.252 0.000) 1.252 6.755 ( 0.000 -2.340 0.000) 2.340 6.814 ( 0.000 -2.861 0.000) 2.861 7.752 ( -0.000 3.461 -0.000) 3.461 7.756 ( 0.000 3.130 0.000) 3.130 7.855 ( 0.000 1.038 0.000) 1.038 7.918 ( 0.000 -4.827 0.000) 4.827 8.303 ( 0.000 4.994 0.000) 4.994 8.330 ( 0.000 9.471 0.000) 9.471 8.515 ( 0.000 2.455 0.000) 2.455 8.556 ( -0.000 -0.232 0.000) 0.232 8.665 ( 0.000 -5.138 0.000) 5.138 8.696 ( 0.000 -4.079 0.000) 4.079 8.985 ( 0.000 -3.557 0.000) 3.557 9.002 ( 0.000 -3.552 0.000) 3.552======================= Grid point 98 (40/58) =======================q-point: ( 0.17 -0.17 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( 5.573 16.306 -0.000) 17.232 1.523 ( 11.797 16.080 -0.000) 19.943 1.992 ( 0.891 -0.156 0.000) 0.904 2.335 ( 0.743 0.857 -0.000) 1.134 2.387 ( -1.343 -2.902 0.000) 3.197 2.431 ( -0.040 3.011 -0.000) 3.012 2.485 ( 1.011 -1.493 0.000) 1.803 2.592 ( -3.858 -4.980 0.000) 6.299 2.761 ( 1.440 -2.589 0.000) 2.962 2.784 ( 4.024 14.101 -0.000) 14.664 2.828 ( -0.013 -0.463 0.000) 0.463 2.935 ( 2.569 -4.143 0.000) 4.875 3.211 ( -6.654 -1.712 -0.000) 6.871 3.294 ( 0.547 7.577 -0.000) 7.596 3.643 ( -4.256 -8.594 0.000) 9.590 3.891 ( -2.055 -0.985 -0.000) 2.279 4.039 ( 4.383 -0.166 0.000) 4.386 4.276 ( -3.633 -1.853 -0.000) 4.078 5.599 ( 0.968 0.719 0.000) 1.206 5.675 ( -0.860 -0.940 0.000) 1.274 5.872 ( 0.805 -1.242 0.000) 1.480 5.948 ( -2.939 3.621 -0.000) 4.663 6.041 ( -2.510 1.716 -0.000) 3.040 6.082 ( -3.382 3.050 -0.000) 4.554 6.275 ( 3.132 4.300 -0.000) 5.320 6.323 ( 4.461 3.826 -0.000) 5.877 6.487 ( 3.499 1.444 0.000) 3.785 6.610 ( 0.185 -2.516 0.000) 2.523 6.743 ( 2.717 -0.936 0.000) 2.874 7.106 ( 1.409 -3.870 0.000) 4.119 7.521 ( -1.921 3.246 -0.000) 3.772 7.608 ( -1.305 -0.429 -0.000) 1.373 7.831 ( 5.738 2.394 0.000) 6.217 7.907 ( 5.187 -2.305 0.000) 5.676 8.116 ( -2.826 -7.178 0.000) 7.714 8.176 ( -1.666 -3.995 0.000) 4.329 8.221 ( 0.131 -1.101 0.000) 1.109 8.391 ( 1.802 11.187 -0.000) 11.331 8.699 ( -4.390 -5.039 0.000) 6.683 8.845 ( -1.867 1.103 -0.000) 2.169 9.152 ( 0.969 -2.494 0.000) 2.676 9.226 ( -1.460 -2.063 0.000) 2.527======================= Grid point 100 (41/58) =======================q-point: ( 0.17 0.17 -0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.771 ( -3.459 -3.459 1.774) 5.203 1.771 ( 3.459 3.459 1.774) 5.203 2.179 ( -7.213 -7.213 2.021) 10.398 2.179 ( 7.213 7.213 2.021) 10.398 2.329 ( -0.991 -0.991 -4.503) 4.716 2.329 ( 0.991 0.991 -4.503) 4.716 2.572 ( -2.518 -2.518 2.306) 4.242 2.572 ( 2.518 2.518 2.306) 4.242 2.819 ( -1.475 -1.475 0.076) 2.087 2.819 ( 1.475 1.475 0.076) 2.087 3.081 ( -5.625 -5.625 5.180) 9.492 3.081 ( 5.625 5.625 5.180) 9.492 3.310 ( -4.323 -4.323 -3.179) 6.891 3.310 ( 4.323 4.323 -3.179) 6.891 3.691 ( -9.207 -9.207 10.371) 16.646 3.691 ( 9.207 9.207 10.371) 16.646 4.150 ( -1.410 -1.410 -3.943) 4.419 4.150 ( 1.410 1.410 -3.943) 4.419 5.572 ( -0.150 -0.150 -3.292) 3.299 5.572 ( 0.150 0.150 -3.292) 3.299 5.789 ( -0.710 -0.710 -1.232) 1.590 5.789 ( 0.710 0.710 -1.232) 1.590 5.889 ( -2.655 -2.655 -4.406) 5.788 5.889 ( 2.655 2.655 -4.406) 5.788 6.243 ( -0.610 -0.610 -2.201) 2.364 6.243 ( 0.610 0.610 -2.201) 2.364 6.662 ( -1.246 -1.246 2.958) 3.443 6.662 ( 1.246 1.246 2.958) 3.443 6.836 ( -4.242 -4.242 -5.881) 8.401 6.836 ( 4.242 4.242 -5.881) 8.401 7.696 ( -1.178 -1.178 6.615) 6.822 7.696 ( 1.178 1.178 6.615) 6.822 7.928 ( -0.160 -0.160 -4.063) 4.069 7.928 ( 0.160 0.160 -4.063) 4.069 8.363 ( -2.524 -2.524 5.678) 6.706 8.363 ( 2.524 2.524 5.678) 6.706 8.495 ( -1.159 -1.159 6.477) 6.681 8.495 ( 1.159 1.159 6.477) 6.681 8.608 ( -3.861 -3.861 -2.008) 5.819 8.608 ( 3.861 3.861 -2.008) 5.819 9.018 ( -1.328 -1.328 -5.579) 5.887 9.018 ( 1.328 1.328 -5.579) 5.887======================= Grid point 106 (42/58) =======================q-point: ( 0.17 -0.17 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 79Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -6.193 -1.614 0.000) 6.400 1.761 ( 1.614 6.193 0.000) 6.400 2.127 ( -7.005 -8.303 0.000) 10.863 2.127 ( 8.303 7.005 0.000) 10.863 2.405 ( -0.155 -3.160 0.000) 3.163 2.405 ( 3.160 0.155 0.000) 3.163 2.500 ( 0.532 -1.206 0.000) 1.318 2.500 ( 1.206 -0.532 0.000) 1.318 2.762 ( 1.468 -3.689 0.000) 3.970 2.762 ( 3.689 -1.468 0.000) 3.970 2.930 ( -6.778 -3.296 -0.000) 7.537 2.930 ( 3.296 6.778 -0.000) 7.537 3.314 ( -8.733 -9.182 0.000) 12.672 3.314 ( 9.182 8.733 -0.000) 12.672 3.672 ( -14.406 -3.343 -0.000) 14.789 3.672 ( 3.343 14.406 -0.000) 14.789 4.142 ( -0.155 -4.099 0.000) 4.102 4.142 ( 4.099 0.155 0.000) 4.102 5.635 ( -0.610 -0.258 0.000) 0.662 5.635 ( 0.258 0.610 0.000) 0.662 5.907 ( -1.702 -1.302 0.000) 2.143 5.907 ( 1.302 1.702 -0.000) 2.143 6.051 ( -3.721 3.377 0.000) 5.025 6.051 ( -3.377 3.721 0.000) 5.025 6.429 ( -0.664 -2.240 0.000) 2.336 6.429 ( 2.240 0.664 0.000) 2.336 6.494 ( -1.767 -2.969 0.000) 3.455 6.494 ( 2.969 1.767 0.000) 3.455 6.973 ( -3.054 -8.753 0.000) 9.270 6.973 ( 8.753 3.054 0.000) 9.270 7.546 ( -1.794 0.035 0.000) 1.794 7.546 ( -0.035 1.794 0.000) 1.794 7.928 ( 1.762 -5.928 0.000) 6.184 7.928 ( 5.928 -1.762 0.000) 6.184 8.042 ( 1.719 -6.154 0.000) 6.390 8.042 ( 6.154 -1.719 0.000) 6.390 8.364 ( -7.384 -3.396 -0.000) 8.127 8.364 ( 3.396 7.384 -0.000) 8.127 8.751 ( -9.012 -0.038 -0.000) 9.012 8.751 ( 0.038 9.012 -0.000) 9.012 9.155 ( 0.226 -2.578 0.000) 2.588 9.155 ( 2.578 -0.226 0.000) 2.588======================= Grid point 112 (43/58) =======================q-point: ( 0.17 -0.33 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 216Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.700 ( 2.322 8.360 0.030) 8.677 1.839 ( 2.721 10.261 -2.661) 10.944 2.009 ( 1.776 3.176 0.374) 3.658 2.201 ( -1.134 -5.050 3.905) 6.483 2.261 ( 2.391 -4.574 7.896) 9.433 2.373 ( -2.480 -4.738 -0.597) 5.381 2.542 ( 0.889 -0.762 -2.785) 3.021 2.581 ( -0.401 -2.469 -5.910) 6.417 2.741 ( 3.468 -1.964 -4.408) 5.942 2.786 ( 0.516 -4.054 -4.991) 6.451 2.884 ( -0.119 3.268 -1.093) 3.448 3.054 ( -2.497 -1.426 1.719) 3.350 3.238 ( 1.753 8.256 -4.700) 9.661 3.467 ( -4.424 -1.090 -1.524) 4.804 3.647 ( -0.669 10.857 -0.907) 10.915 3.841 ( -2.478 -3.190 1.011) 4.164 3.989 ( 4.472 -1.735 3.167) 5.748 4.230 ( -3.064 -3.699 -2.014) 5.208 5.591 ( 0.336 0.497 1.479) 1.596 5.655 ( 0.802 -1.783 -0.508) 2.020 5.808 ( 1.475 1.455 5.356) 5.743 5.900 ( -2.523 -0.511 5.843) 6.385 6.034 ( -3.551 2.994 4.733) 6.631 6.178 ( -1.006 2.705 1.818) 3.411 6.227 ( 1.067 1.745 6.879) 7.177 6.349 ( 0.417 0.884 5.451) 5.538 6.540 ( 0.568 0.188 -4.736) 4.774 6.610 ( 0.060 2.152 -3.388) 4.014 6.753 ( 6.002 2.112 0.972) 6.436 6.979 ( -1.695 -5.794 2.927) 6.709 7.499 ( 0.689 -2.692 1.103) 2.990 7.659 ( 0.356 0.831 -2.718) 2.864 7.774 ( 3.462 -5.250 0.805) 6.340 7.901 ( 4.143 -4.458 -3.510) 7.026 8.039 ( 0.301 -3.328 -4.796) 5.845 8.113 ( 1.296 -6.789 -6.831) 9.718 8.342 ( 0.404 7.040 -1.230) 7.158 8.505 ( -4.695 -1.453 -1.216) 5.063 8.773 ( -1.171 9.634 -1.187) 9.777 8.866 ( -1.916 2.346 0.729) 3.115 9.079 ( 1.646 -2.056 1.981) 3.296 9.139 ( -1.748 -2.895 2.457) 4.180======================= Grid point 117 (44/58) =======================q-point: ( 0.17 0.50 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 129Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( -0.511 0.511 0.950) 1.194 1.794 ( 1.524 -1.524 13.460) 13.631 1.883 ( 4.902 -4.902 13.720) 15.372 2.139 ( -2.492 2.492 -4.398) 5.636 2.276 ( -1.902 1.902 -4.343) 5.109 2.289 ( 2.013 -2.013 -1.057) 3.037 2.500 ( 5.024 -5.024 0.404) 7.116 2.638 ( 0.430 -0.430 -5.739) 5.772 2.854 ( -1.975 1.975 0.422) 2.825 2.916 ( -0.328 0.328 -7.044) 7.060 2.976 ( -0.811 0.811 -7.664) 7.750 3.007 ( -0.554 0.554 -1.401) 1.605 3.433 ( -2.580 2.580 -1.519) 3.952 3.555 ( 4.699 -4.699 12.023) 13.737 3.589 ( -4.748 4.748 -5.206) 8.496 3.842 ( 1.251 -1.251 -3.456) 3.882 3.927 ( -0.275 0.275 1.060) 1.129 4.239 ( -0.297 0.297 -1.623) 1.677 5.583 ( -1.039 1.039 0.452) 1.537 5.630 ( 1.196 -1.196 -0.669) 1.818 5.735 ( -1.664 1.664 5.244) 5.747 5.779 ( -0.565 0.565 5.440) 5.498 5.986 ( -2.881 2.881 5.311) 6.694 6.081 ( 0.724 -0.724 5.000) 5.104 6.132 ( 0.930 -0.930 6.271) 6.407 6.193 ( 2.165 -2.165 6.012) 6.746 6.572 ( 1.375 -1.375 3.122) 3.678 6.786 ( -1.267 1.267 -1.533) 2.358 6.811 ( -1.518 1.518 -6.865) 7.193 6.821 ( -0.669 0.669 2.593) 2.760 7.450 ( 5.027 -5.027 -5.398) 8.926 7.597 ( 4.084 -4.084 3.248) 6.627 7.737 ( 1.015 -1.015 -3.086) 3.404 7.933 ( 0.972 -0.972 -4.269) 4.485 8.057 ( 1.451 -1.451 -1.118) 2.337 8.118 ( 4.411 -4.411 -2.776) 6.828 8.489 ( -1.449 1.449 -0.338) 2.077 8.528 ( -4.853 4.853 -1.293) 6.984 8.899 ( -1.157 1.157 1.194) 2.026 8.909 ( -1.681 1.681 -0.901) 2.543 9.052 ( 0.291 -0.291 -0.471) 0.625 9.082 ( -1.640 1.640 -1.170) 2.598======================= Grid point 119 (45/58) =======================q-point: ( 0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -18.099 0.000 -0.000) 18.099 1.387 ( -19.860 0.000 -0.000) 19.860 1.982 ( -0.721 0.000 -0.000) 0.721 2.322 ( -3.605 0.000 -0.000) 3.605 2.400 ( 0.944 -0.000 0.000) 0.944 2.449 ( -1.261 0.000 -0.000) 1.261 2.465 ( 3.946 -0.000 0.000) 3.946 2.638 ( 4.617 -0.000 0.000) 4.617 2.731 ( -19.791 0.000 -0.000) 19.791 2.745 ( 3.879 -0.000 0.000) 3.879 2.829 ( 1.418 -0.000 0.000) 1.418 2.919 ( 10.163 -0.000 0.000) 10.163 3.258 ( -14.463 0.000 -0.000) 14.463 3.318 ( 8.919 -0.000 0.000) 8.919 3.696 ( 7.813 -0.000 0.000) 7.813 3.891 ( 0.533 -0.000 0.000) 0.533 3.992 ( 0.034 -0.000 0.000) 0.034 4.319 ( 1.170 -0.000 0.000) 1.170 5.585 ( -0.679 0.000 -0.000) 0.679 5.680 ( 1.519 -0.000 0.000) 1.519 5.863 ( 2.170 -0.000 0.000) 2.170 5.999 ( -7.208 0.000 -0.000) 7.208 6.047 ( 1.411 -0.000 0.000) 1.411 6.142 ( -6.415 0.000 -0.000) 6.415 6.227 ( -2.302 0.000 -0.000) 2.302 6.290 ( -5.612 0.000 -0.000) 5.612 6.430 ( -5.425 0.000 -0.000) 5.425 6.586 ( 4.222 -0.000 0.000) 4.222 6.738 ( 4.789 -0.000 0.000) 4.789 7.091 ( 3.719 -0.000 0.000) 3.719 7.561 ( -5.678 0.000 -0.000) 5.678 7.601 ( 1.348 -0.000 0.000) 1.348 7.764 ( -3.532 0.000 -0.000) 3.532 7.862 ( 3.578 -0.000 0.000) 3.578 8.127 ( 10.616 -0.000 0.000) 10.616 8.206 ( 7.827 -0.000 0.000) 7.827 8.230 ( -1.740 0.000 -0.000) 1.740 8.368 ( -14.731 0.000 -0.000) 14.731 8.750 ( 5.900 -0.000 0.000) 5.900 8.855 ( -1.373 0.000 -0.000) 1.373 9.141 ( 2.800 -0.000 0.000) 2.800 9.243 ( 2.007 -0.000 0.000) 2.007======================= Grid point 122 (46/58) =======================q-point: ( 0.25 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.388 ( -0.000 -0.000 20.167) 20.167 1.388 ( -0.000 -0.000 20.167) 20.167 1.798 ( 0.000 0.000 -3.020) 3.020 2.119 ( -0.000 -0.000 12.533) 12.533 2.288 ( 0.000 0.000 -1.122) 1.122 2.379 ( 0.000 0.000 -2.696) 2.696 2.379 ( 0.000 0.000 -2.696) 2.696 2.852 ( 0.000 0.000 -10.711) 10.711 2.875 ( -0.000 -0.000 3.729) 3.729 2.875 ( -0.000 -0.000 3.729) 3.729 3.075 ( -0.000 -0.000 17.765) 17.765 3.208 ( 0.000 0.000 -10.473) 10.473 3.208 ( 0.000 0.000 -10.473) 10.473 3.437 ( -0.000 -0.000 8.175) 8.175 3.852 ( -0.000 -0.000 2.539) 2.539 3.911 ( 0.000 0.000 -9.283) 9.283 3.911 ( 0.000 0.000 -9.283) 9.283 4.233 ( -0.000 -0.000 3.639) 3.639 5.637 ( 0.000 0.000 -1.878) 1.878 5.637 ( 0.000 0.000 -1.878) 1.878 5.716 ( -0.000 -0.000 1.957) 1.957 5.716 ( -0.000 -0.000 1.957) 1.957 5.967 ( -0.000 -0.000 7.005) 7.005 5.981 ( -0.000 -0.000 2.481) 2.481 6.003 ( -0.000 -0.000 1.922) 1.922 6.003 ( -0.000 -0.000 1.922) 1.922 6.323 ( -0.000 -0.000 12.241) 12.241 6.879 ( 0.000 0.000 -1.687) 1.687 6.879 ( 0.000 0.000 -1.687) 1.687 6.949 ( 0.000 0.000 -6.499) 6.499 7.354 ( -0.000 -0.000 3.185) 3.185 7.617 ( 0.000 0.000 -14.146) 14.146 7.757 ( 0.000 0.000 -0.626) 0.626 7.963 ( -0.000 -0.000 6.402) 6.402 7.963 ( -0.000 -0.000 6.402) 6.402 8.019 ( 0.000 0.000 -4.278) 4.278 8.503 ( -0.000 -0.000 2.583) 2.583 8.686 ( 0.000 0.000 -0.652) 0.652 8.924 ( 0.000 0.000 -2.194) 2.194 8.924 ( 0.000 0.000 -2.194) 2.194 9.108 ( 0.000 0.000 -1.745) 1.745 9.167 ( 0.000 0.000 -2.195) 2.195======================= Grid point 123 (47/58) =======================q-point: ( 0.25 0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.751 ( -1.478 -0.000 4.039) 4.301 1.788 ( 2.111 -0.000 14.554) 14.707 1.822 ( 4.244 -0.000 12.836) 13.519 2.189 ( -4.946 0.000 -3.346) 5.972 2.204 ( -2.050 0.000 -3.292) 3.879 2.354 ( 3.140 -0.000 -1.734) 3.587 2.425 ( 6.874 -0.000 0.095) 6.875 2.640 ( 0.436 0.000 -6.973) 6.987 2.868 ( -3.427 0.000 -3.400) 4.828 2.909 ( 0.486 0.000 -7.182) 7.199 3.005 ( -0.196 0.000 -3.769) 3.774 3.012 ( -0.019 0.000 -4.032) 4.032 3.454 ( -8.214 0.000 0.053) 8.215 3.500 ( 5.957 -0.000 14.196) 15.395 3.660 ( -3.855 0.000 -7.664) 8.579 3.822 ( 6.212 -0.000 -3.107) 6.945 3.912 ( -2.651 0.000 1.223) 2.920 4.253 ( 0.013 0.000 -0.798) 0.798 5.592 ( -0.624 0.000 -0.759) 0.983 5.617 ( 1.759 -0.000 -1.167) 2.111 5.745 ( -4.336 -0.000 5.374) 6.905 5.796 ( -0.106 -0.000 5.432) 5.433 6.037 ( -2.188 -0.000 6.022) 6.407 6.064 ( -0.930 -0.000 4.506) 4.601 6.103 ( 0.174 -0.000 8.091) 8.093 6.177 ( 4.038 -0.000 6.378) 7.549 6.555 ( 0.800 -0.000 5.172) 5.233 6.781 ( -3.922 0.000 -2.421) 4.609 6.817 ( -1.480 0.000 -6.954) 7.110 6.861 ( 2.016 -0.000 1.181) 2.336 7.392 ( 6.585 -0.000 -4.641) 8.056 7.551 ( 3.278 -0.000 2.214) 3.956 7.728 ( 1.564 0.000 -2.982) 3.367 7.923 ( 0.406 0.000 -4.755) 4.772 8.058 ( 3.854 -0.000 -2.026) 4.354 8.060 ( 3.081 -0.000 -0.688) 3.157 8.492 ( -4.746 0.000 -0.162) 4.749 8.602 ( -3.010 0.000 -1.304) 3.281 8.879 ( -2.298 0.000 0.607) 2.376 8.959 ( 3.883 -0.000 0.619) 3.932 9.017 ( -5.542 0.000 -2.340) 6.016 9.120 ( 0.487 0.000 -1.386) 1.469======================= Grid point 124 (48/58) =======================q-point: ( 0.25 -0.42 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.672 ( -9.980 0.000 -0.352) 9.986 1.792 ( -14.791 0.000 -3.014) 15.095 2.005 ( -2.174 0.000 -0.224) 2.185 2.201 ( 4.455 -0.000 7.969) 9.130 2.238 ( 5.787 -0.000 6.459) 8.672 2.413 ( 3.426 -0.000 -1.311) 3.668 2.528 ( 2.880 -0.000 -1.486) 3.241 2.588 ( 3.457 0.000 -7.016) 7.822 2.693 ( 2.593 0.000 -4.557) 5.243 2.785 ( 4.667 0.000 -5.618) 7.304 2.888 ( -2.477 0.000 -2.747) 3.699 3.070 ( -4.756 0.000 2.825) 5.532 3.237 ( -3.922 0.000 -3.907) 5.536 3.504 ( -3.852 0.000 -1.319) 4.072 3.677 ( -7.166 0.000 -0.545) 7.187 3.852 ( 2.860 -0.000 0.275) 2.873 3.927 ( 2.965 -0.000 2.768) 4.057 4.273 ( 3.562 -0.000 -0.873) 3.667 5.584 ( -0.269 -0.000 0.575) 0.635 5.645 ( 1.960 -0.000 -0.144) 1.965 5.792 ( -1.313 -0.000 5.055) 5.223 5.929 ( 0.862 -0.000 6.540) 6.597 6.098 ( -3.857 0.000 2.893) 4.822 6.131 ( -2.099 -0.000 7.018) 7.325 6.248 ( -2.513 -0.000 6.750) 7.203 6.351 ( -0.697 -0.000 4.599) 4.651 6.552 ( -1.250 0.000 -1.582) 2.017 6.565 ( -5.683 0.000 -4.579) 7.298 6.705 ( 0.968 0.000 -3.390) 3.525 6.998 ( 4.715 -0.000 1.383) 4.914 7.498 ( 3.853 -0.000 3.231) 5.028 7.631 ( 0.774 -0.000 0.108) 0.781 7.762 ( 4.898 -0.000 -0.995) 4.998 7.842 ( 2.472 0.000 -5.569) 6.093 8.040 ( 5.872 0.000 -7.206) 9.295 8.105 ( 6.409 -0.000 -3.506) 7.305 8.341 ( -6.746 0.000 -1.187) 6.850 8.557 ( -0.703 0.000 -1.161) 1.358 8.792 ( -9.688 0.000 -1.351) 9.781 8.870 ( -2.318 0.000 1.402) 2.709 9.061 ( 3.513 -0.000 1.362) 3.768 9.162 ( 2.605 -0.000 1.966) 3.264======================= Grid point 140 (49/58) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( -0.461 -0.461 0.000) 0.652 1.791 ( 0.461 0.461 0.000) 0.652 2.228 ( -2.908 -2.908 0.000) 4.112 2.228 ( 2.908 2.908 0.000) 4.112 2.252 ( -1.283 -1.283 -0.000) 1.814 2.252 ( 1.283 1.283 -0.000) 1.814 2.599 ( -3.251 -3.251 0.000) 4.597 2.599 ( 3.251 3.251 0.000) 4.597 2.819 ( -2.112 -2.112 0.000) 2.987 2.819 ( 2.112 2.112 0.000) 2.987 3.142 ( -3.308 -3.308 0.000) 4.678 3.142 ( 3.308 3.308 0.000) 4.678 3.267 ( -1.897 -1.897 0.000) 2.683 3.267 ( 1.897 1.897 0.000) 2.683 3.848 ( -3.196 -3.196 -0.000) 4.519 3.848 ( 3.196 3.196 -0.000) 4.519 4.068 ( -4.134 -4.134 0.000) 5.847 4.068 ( 4.134 4.134 0.000) 5.847 5.527 ( -0.724 -0.724 0.000) 1.024 5.527 ( 0.724 0.724 0.000) 1.024 5.788 ( -0.703 -0.703 0.000) 0.994 5.788 ( 0.703 0.703 0.000) 0.994 5.834 ( -2.730 -2.730 0.000) 3.860 5.834 ( 2.730 2.730 0.000) 3.860 6.223 ( -0.192 -0.192 0.000) 0.271 6.223 ( 0.192 0.192 0.000) 0.271 6.728 ( -0.071 -0.071 -0.000) 0.101 6.728 ( 0.071 0.071 -0.000) 0.101 6.740 ( -2.544 -2.544 0.000) 3.597 6.740 ( 2.544 2.544 0.000) 3.597 7.822 ( -1.447 -1.447 -0.000) 2.046 7.822 ( 1.447 1.447 -0.000) 2.046 7.829 ( -0.894 -0.894 0.000) 1.264 7.829 ( 0.894 0.894 0.000) 1.264 8.440 ( -2.528 -2.528 -0.000) 3.575 8.440 ( 2.528 2.528 -0.000) 3.575 8.552 ( -0.566 -0.566 0.000) 0.800 8.552 ( 0.566 0.566 0.000) 0.800 8.589 ( -3.073 -3.073 -0.000) 4.346 8.589 ( 3.073 3.073 -0.000) 4.346 8.952 ( -0.469 -0.469 0.000) 0.663 8.952 ( 0.469 0.469 0.000) 0.663======================= Grid point 146 (50/58) =======================q-point: ( 0.25 -0.25 0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( 2.828 11.577 -0.000) 11.917 1.804 ( 2.616 10.496 -0.000) 10.817 2.002 ( 2.649 2.548 -0.000) 3.676 2.257 ( -5.155 -5.462 0.000) 7.510 2.354 ( 1.306 -1.349 0.000) 1.878 2.415 ( 0.545 -4.128 0.000) 4.164 2.466 ( 0.804 -0.894 0.000) 1.203 2.496 ( -0.393 -4.245 0.000) 4.263 2.682 ( 4.057 -4.569 0.000) 6.110 2.740 ( 0.985 -7.301 0.000) 7.368 2.882 ( 1.191 6.037 -0.000) 6.154 3.080 ( -6.058 -2.501 -0.000) 6.554 3.178 ( 3.682 11.044 -0.000) 11.642 3.453 ( -4.656 -3.725 -0.000) 5.962 3.639 ( -0.548 13.151 -0.000) 13.162 3.848 ( -2.770 -2.973 0.000) 4.063 4.026 ( 5.722 -0.212 0.000) 5.726 4.204 ( -4.566 -5.007 0.000) 6.776 5.608 ( 1.507 0.060 0.000) 1.508 5.646 ( 0.026 -2.011 0.000) 2.011 5.868 ( 1.922 1.223 0.000) 2.278 5.963 ( -3.093 -2.024 -0.000) 3.697 6.109 ( -2.345 5.278 -0.000) 5.775 6.159 ( -5.968 3.907 -0.000) 7.133 6.339 ( 4.000 2.997 0.000) 4.998 6.430 ( 1.750 5.489 -0.000) 5.761 6.456 ( -1.420 -2.686 0.000) 3.038 6.561 ( -1.878 -3.029 0.000) 3.564 6.778 ( 9.493 3.637 0.000) 10.165 7.002 ( -0.176 -6.632 0.000) 6.635 7.540 ( -1.028 0.564 -0.000) 1.173 7.616 ( -3.479 -0.819 -0.000) 3.574 7.778 ( 6.822 -5.048 0.000) 8.486 7.858 ( 5.412 -5.629 0.000) 7.809 7.967 ( 2.092 -4.256 0.000) 4.742 8.043 ( -1.720 -5.240 0.000) 5.515 8.328 ( 0.432 7.260 -0.000) 7.273 8.492 ( -4.858 -1.350 -0.000) 5.042 8.762 ( -1.015 10.034 -0.000) 10.085 8.873 ( -2.625 1.742 -0.000) 3.150 9.102 ( 2.349 -2.345 0.000) 3.319 9.168 ( -1.292 -3.756 0.000) 3.972======================= Grid point 158 (51/58) =======================q-point: ( 0.25 0.58 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( -2.069 2.069 3.637) 4.668 1.970 ( -4.076 4.076 0.184) 5.768 2.086 ( -0.481 0.481 2.711) 2.795 2.125 ( 1.198 -1.198 7.695) 7.879 2.219 ( 0.078 -0.078 1.397) 1.401 2.274 ( 2.312 -2.312 0.432) 3.298 2.505 ( 4.305 -4.305 0.069) 6.089 2.519 ( 1.590 -1.590 -6.452) 6.833 2.684 ( 2.942 -2.942 -11.220) 11.967 2.716 ( 2.603 -2.603 -9.328) 10.028 2.980 ( -3.305 3.305 3.045) 5.579 3.031 ( -1.349 1.349 1.159) 2.233 3.389 ( -3.576 3.576 -1.915) 5.408 3.462 ( -3.525 3.525 -5.332) 7.300 3.732 ( 2.172 -2.172 4.785) 5.686 3.804 ( 1.286 -1.286 -0.814) 1.992 4.000 ( -0.696 0.696 4.946) 5.043 4.182 ( -0.681 0.681 -3.874) 3.992 5.591 ( 0.469 -0.469 0.434) 0.793 5.616 ( 1.640 -1.640 -0.753) 2.439 5.848 ( -0.851 0.851 4.926) 5.071 5.877 ( 0.171 -0.171 3.554) 3.562 6.107 ( -3.889 3.889 6.500) 8.515 6.197 ( 0.335 -0.335 5.255) 5.276 6.274 ( -2.103 2.103 7.213) 7.802 6.334 ( 1.058 -1.058 7.783) 7.925 6.549 ( -1.037 1.037 -4.028) 4.287 6.657 ( -1.514 1.514 -7.476) 7.777 6.790 ( 1.035 -1.035 1.442) 2.055 6.874 ( 2.083 -2.083 0.851) 3.066 7.441 ( 2.680 -2.680 4.608) 5.967 7.653 ( 5.225 -5.225 1.996) 7.655 7.660 ( 0.677 -0.677 -4.090) 4.201 7.821 ( 2.686 -2.686 -6.754) 7.749 8.001 ( 1.212 -1.212 -3.633) 4.016 8.019 ( 2.433 -2.433 -5.575) 6.551 8.474 ( -2.221 2.221 -0.717) 3.221 8.497 ( -4.078 4.078 -1.711) 6.015 8.904 ( -2.608 2.608 0.268) 3.698 8.920 ( -2.136 2.136 0.455) 3.055 9.061 ( 1.818 -1.818 1.151) 2.818 9.076 ( 0.421 -0.421 0.336) 0.684======================= Grid point 159 (52/58) =======================q-point: ( 0.33 -0.33 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 91Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( -13.016 0.000 -0.000) 13.016 1.755 ( -16.759 0.000 -0.000) 16.759 1.988 ( -0.128 0.000 -0.000) 0.128 2.310 ( 2.104 -0.000 0.000) 2.104 2.357 ( 3.136 -0.000 0.000) 3.136 2.387 ( 3.382 -0.000 0.000) 3.382 2.457 ( 1.041 -0.000 0.000) 1.041 2.524 ( 6.380 -0.000 0.000) 6.380 2.624 ( 6.914 -0.000 0.000) 6.914 2.728 ( 8.970 -0.000 0.000) 8.970 2.872 ( -5.624 0.000 -0.000) 5.624 3.116 ( -15.313 0.000 -0.000) 15.313 3.176 ( 5.047 -0.000 0.000) 5.047 3.494 ( -1.274 0.000 -0.000) 1.274 3.669 ( -10.639 0.000 -0.000) 10.639 3.846 ( 3.666 -0.000 0.000) 3.666 3.963 ( 1.781 -0.000 0.000) 1.781 4.261 ( 4.206 -0.000 0.000) 4.206 5.590 ( 0.252 -0.000 0.000) 0.252 5.643 ( 2.328 -0.000 0.000) 2.328 5.847 ( -0.672 0.000 -0.000) 0.672 6.000 ( 3.220 -0.000 0.000) 3.220 6.132 ( -5.833 0.000 -0.000) 5.833 6.235 ( -2.776 0.000 -0.000) 2.776 6.297 ( -4.796 0.000 -0.000) 4.796 6.413 ( -5.724 0.000 -0.000) 5.724 6.519 ( -2.202 0.000 -0.000) 2.202 6.528 ( 1.379 -0.000 0.000) 1.379 6.667 ( 0.638 -0.000 0.000) 0.638 7.003 ( 5.308 -0.000 0.000) 5.308 7.576 ( 0.952 -0.000 0.000) 0.952 7.622 ( -0.515 0.000 -0.000) 0.515 7.755 ( 6.466 -0.000 0.000) 6.466 7.756 ( 5.409 -0.000 0.000) 5.409 7.943 ( 4.758 -0.000 0.000) 4.758 8.069 ( 5.920 -0.000 0.000) 5.920 8.326 ( -6.935 0.000 -0.000) 6.935 8.544 ( -0.760 0.000 -0.000) 0.760 8.778 ( -10.000 0.000 -0.000) 10.000 8.885 ( -1.641 0.000 -0.000) 1.641 9.077 ( 3.557 -0.000 0.000) 3.557 9.186 ( 3.666 -0.000 0.000) 3.666======================= Grid point 163 (53/58) =======================q-point: ( 0.33 0.33 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -0.000 -0.000 17.038) 17.038 1.761 ( -0.000 -0.000 17.038) 17.038 1.782 ( -0.000 -0.000 1.503) 1.503 2.213 ( 0.000 0.000 -1.153) 1.153 2.284 ( -0.000 -0.000 0.707) 0.707 2.319 ( 0.000 0.000 -3.153) 3.153 2.319 ( 0.000 0.000 -3.153) 3.153 2.645 ( 0.000 0.000 -9.579) 9.579 2.896 ( 0.000 0.000 -7.986) 7.986 2.896 ( 0.000 0.000 -7.986) 7.986 3.018 ( 0.000 0.000 -1.965) 1.965 3.018 ( 0.000 0.000 -1.965) 1.965 3.430 ( -0.000 -0.000 15.347) 15.347 3.580 ( -0.000 -0.000 5.876) 5.876 3.712 ( 0.000 0.000 -9.699) 9.699 3.712 ( 0.000 0.000 -9.699) 9.699 3.925 ( -0.000 -0.000 4.717) 4.717 4.263 ( 0.000 0.000 -0.561) 0.561 5.597 ( 0.000 0.000 -1.427) 1.427 5.597 ( 0.000 0.000 -1.427) 1.427 5.796 ( -0.000 -0.000 4.442) 4.442 5.796 ( -0.000 -0.000 4.442) 4.442 6.076 ( -0.000 -0.000 5.382) 5.382 6.076 ( -0.000 -0.000 5.382) 5.382 6.092 ( -0.000 -0.000 8.576) 8.576 6.123 ( -0.000 -0.000 8.552) 8.552 6.545 ( -0.000 -0.000 8.560) 8.560 6.817 ( 0.000 0.000 -6.859) 6.859 6.839 ( 0.000 0.000 -2.159) 2.159 6.839 ( 0.000 0.000 -2.159) 2.159 7.315 ( 0.000 0.000 -3.873) 3.873 7.513 ( -0.000 -0.000 1.661) 1.661 7.716 ( 0.000 0.000 -3.363) 3.363 7.921 ( 0.000 0.000 -5.775) 5.775 8.023 ( 0.000 0.000 -0.419) 0.419 8.023 ( 0.000 0.000 -0.419) 0.419 8.532 ( -0.000 -0.000 0.508) 0.508 8.660 ( 0.000 0.000 -2.108) 2.108 8.906 ( -0.000 -0.000 0.554) 0.554 8.906 ( -0.000 -0.000 0.554) 0.554 9.056 ( 0.000 0.000 -2.610) 2.610 9.126 ( 0.000 0.000 -1.946) 1.946======================= Grid point 164 (54/58) =======================q-point: ( 0.33 0.50 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.815 ( -4.316 -0.000 4.187) 6.013 2.011 ( -6.293 0.000 4.952) 8.008 2.077 ( -2.642 -0.000 3.434) 4.332 2.130 ( 1.251 -0.000 3.464) 3.684 2.165 ( -0.762 -0.000 4.287) 4.354 2.326 ( 4.686 -0.000 -1.218) 4.842 2.428 ( 6.503 -0.000 0.555) 6.526 2.510 ( 3.432 0.000 -6.205) 7.091 2.644 ( 1.392 0.000 -12.491) 12.568 2.692 ( 4.702 0.000 -11.832) 12.732 2.995 ( -6.171 0.000 1.910) 6.460 3.074 ( 0.735 -0.000 3.396) 3.474 3.408 ( -9.500 0.000 -3.446) 10.106 3.529 ( -1.269 0.000 -4.727) 4.894 3.698 ( 3.917 -0.000 5.752) 6.959 3.782 ( 6.338 -0.000 -0.842) 6.393 3.985 ( -6.001 0.000 4.326) 7.398 4.213 ( 1.206 0.000 -2.726) 2.981 5.582 ( 0.342 -0.000 -0.277) 0.440 5.600 ( 2.077 -0.000 -0.566) 2.153 5.839 ( -2.521 -0.000 3.492) 4.307 5.893 ( 2.158 -0.000 3.575) 4.176 6.167 ( -2.837 -0.000 5.476) 6.167 6.177 ( -2.183 -0.000 6.911) 7.247 6.289 ( -1.483 -0.000 9.441) 9.557 6.331 ( 1.859 -0.000 8.574) 8.773 6.569 ( -2.552 0.000 -2.634) 3.667 6.667 ( -1.071 0.000 -7.807) 7.880 6.739 ( -4.617 0.000 -1.486) 4.850 6.885 ( 6.219 -0.000 -0.019) 6.219 7.410 ( 4.437 -0.000 6.454) 7.833 7.589 ( 3.076 -0.000 1.161) 3.288 7.660 ( 3.231 0.000 -3.407) 4.695 7.795 ( 1.743 0.000 -7.960) 8.148 7.976 ( 0.972 0.000 -4.851) 4.947 8.009 ( 3.553 0.000 -3.391) 4.911 8.481 ( -5.925 0.000 -0.707) 5.967 8.567 ( -1.505 0.000 -1.890) 2.416 8.905 ( -2.296 0.000 1.477) 2.730 8.982 ( -4.638 0.000 -0.578) 4.673 8.985 ( 2.216 -0.000 1.111) 2.479 9.103 ( 2.707 -0.000 -0.283) 2.722======================= Grid point 192 (55/58) =======================q-point: ( 0.33 -0.33 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.890 ( -5.801 1.738 0.000) 6.056 1.890 ( -1.738 5.801 0.000) 6.056 2.143 ( -9.093 -5.707 -0.000) 10.736 2.143 ( 5.707 9.093 -0.000) 10.736 2.334 ( 0.805 -2.445 0.000) 2.575 2.334 ( 2.445 -0.805 0.000) 2.575 2.428 ( 2.371 -2.414 0.000) 3.384 2.428 ( 2.414 -2.371 0.000) 3.384 2.592 ( 4.695 -6.607 0.000) 8.105 2.592 ( 6.607 -4.695 0.000) 8.105 3.028 ( -7.000 -1.199 -0.000) 7.102 3.028 ( 1.199 7.000 -0.000) 7.102 3.386 ( -7.980 -1.796 -0.000) 8.179 3.386 ( 1.796 7.980 -0.000) 8.179 3.787 ( -0.129 -2.260 0.000) 2.264 3.787 ( 2.260 0.129 0.000) 2.264 4.096 ( -5.259 -3.800 0.000) 6.488 4.096 ( 3.800 5.259 0.000) 6.488 5.602 ( 0.711 -1.853 0.000) 1.985 5.602 ( 1.853 -0.711 0.000) 1.985 5.907 ( -1.882 -2.720 0.000) 3.307 5.907 ( 2.720 1.882 0.000) 3.307 6.217 ( -3.694 2.456 -0.000) 4.435 6.217 ( -2.456 3.694 0.000) 4.435 6.417 ( -3.530 0.932 0.000) 3.651 6.417 ( -0.932 3.530 -0.000) 3.651 6.510 ( -0.621 -0.441 0.000) 0.761 6.510 ( 0.441 0.621 0.000) 0.761 6.845 ( -2.013 -7.794 0.000) 8.050 6.845 ( 7.794 2.013 0.000) 8.050 7.570 ( -0.835 -0.752 0.000) 1.124 7.570 ( 0.752 0.835 0.000) 1.124 7.697 ( 4.438 -6.590 0.000) 7.945 7.697 ( 6.590 -4.438 0.000) 7.945 7.955 ( -0.885 -3.425 0.000) 3.537 7.955 ( 3.425 0.885 0.000) 3.537 8.472 ( -6.301 -0.135 -0.000) 6.302 8.472 ( 0.135 6.301 -0.000) 6.302 8.915 ( -3.616 2.288 -0.000) 4.279 8.915 ( -2.288 3.616 -0.000) 4.279 9.079 ( -0.805 -4.726 0.000) 4.794 9.079 ( 4.726 0.805 0.000) 4.794======================= Grid point 199 (56/58) =======================q-point: ( 0.42 -0.42 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( -8.648 0.000 -0.000) 8.648 1.990 ( -0.064 0.000 -0.000) 0.064 2.053 ( -12.789 0.000 -0.000) 12.789 2.281 ( 4.222 -0.000 0.000) 4.222 2.285 ( -0.214 0.000 -0.000) 0.214 2.332 ( 2.006 -0.000 0.000) 2.006 2.397 ( 4.253 -0.000 0.000) 4.253 2.427 ( 2.502 -0.000 0.000) 2.502 2.474 ( 7.406 -0.000 0.000) 7.406 2.549 ( 8.985 -0.000 0.000) 8.985 3.016 ( -7.331 0.000 -0.000) 7.331 3.114 ( 1.420 -0.000 0.000) 1.420 3.364 ( -9.799 0.000 -0.000) 9.799 3.481 ( 0.169 -0.000 0.000) 0.169 3.758 ( 4.508 -0.000 0.000) 4.508 3.770 ( 3.271 -0.000 0.000) 3.271 4.038 ( -8.350 0.000 -0.000) 8.350 4.175 ( 3.726 -0.000 0.000) 3.726 5.579 ( 0.670 -0.000 0.000) 0.670 5.594 ( 2.143 -0.000 0.000) 2.143 5.875 ( -1.554 0.000 -0.000) 1.554 5.929 ( 3.282 -0.000 0.000) 3.282 6.229 ( -3.799 0.000 -0.000) 3.799 6.266 ( -0.702 0.000 -0.000) 0.702 6.418 ( -6.821 0.000 -0.000) 6.821 6.488 ( -1.714 0.000 -0.000) 1.714 6.510 ( 1.361 -0.000 0.000) 1.361 6.518 ( 0.349 -0.000 0.000) 0.349 6.725 ( -4.347 0.000 -0.000) 4.347 6.876 ( 7.007 -0.000 0.000) 7.007 7.557 ( 1.291 -0.000 0.000) 1.291 7.597 ( 3.539 -0.000 0.000) 3.539 7.631 ( 3.807 -0.000 0.000) 3.807 7.634 ( 3.888 -0.000 0.000) 3.888 7.918 ( -0.391 0.000 -0.000) 0.391 7.968 ( 3.939 -0.000 0.000) 3.939 8.473 ( -6.748 0.000 -0.000) 6.748 8.545 ( -0.410 0.000 -0.000) 0.410 8.923 ( -2.155 0.000 -0.000) 2.155 8.972 ( -7.328 0.000 -0.000) 7.328 9.002 ( 3.680 -0.000 0.000) 3.680 9.103 ( 4.217 -0.000 0.000) 4.217======================= Grid point 204 (57/58) =======================q-point: ( 0.42 0.42 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( -0.000 -0.000 5.606) 5.606 2.069 ( -0.000 -0.000 13.751) 13.751 2.069 ( -0.000 -0.000 13.751) 13.751 2.132 ( 0.000 0.000 -6.183) 6.183 2.262 ( 0.000 0.000 -2.165) 2.165 2.262 ( 0.000 0.000 -2.165) 2.165 2.311 ( -0.000 -0.000 2.075) 2.075 2.480 ( 0.000 0.000 -6.850) 6.850 2.632 ( 0.000 0.000 -14.199) 14.199 2.632 ( 0.000 0.000 -14.199) 14.199 3.068 ( -0.000 -0.000 3.088) 3.088 3.068 ( -0.000 -0.000 3.088) 3.088 3.549 ( 0.000 0.000 -6.164) 6.164 3.549 ( 0.000 0.000 -6.164) 6.164 3.645 ( -0.000 -0.000 6.278) 6.278 3.670 ( -0.000 -0.000 3.176) 3.176 4.031 ( -0.000 -0.000 5.508) 5.508 4.219 ( 0.000 0.000 -3.508) 3.508 5.577 ( 0.000 0.000 -0.633) 0.633 5.577 ( 0.000 0.000 -0.633) 0.633 5.867 ( -0.000 -0.000 2.482) 2.482 5.867 ( -0.000 -0.000 2.482) 2.482 6.201 ( -0.000 -0.000 6.128) 6.128 6.201 ( -0.000 -0.000 6.128) 6.128 6.303 ( -0.000 -0.000 11.602) 11.602 6.305 ( -0.000 -0.000 9.505) 9.505 6.618 ( 0.000 0.000 -1.355) 1.355 6.669 ( 0.000 0.000 -8.016) 8.016 6.798 ( 0.000 0.000 -1.790) 1.790 6.798 ( 0.000 0.000 -1.790) 1.790 7.356 ( -0.000 -0.000 7.644) 7.644 7.551 ( -0.000 -0.000 1.592) 1.592 7.634 ( 0.000 0.000 -4.366) 4.366 7.779 ( 0.000 0.000 -8.502) 8.502 7.971 ( 0.000 0.000 -3.672) 3.672 7.971 ( 0.000 0.000 -3.672) 3.672 8.535 ( -0.000 -0.000 0.193) 0.193 8.604 ( 0.000 0.000 -3.151) 3.151 8.935 ( -0.000 -0.000 1.745) 1.745 8.935 ( -0.000 -0.000 1.745) 1.745 9.027 ( 0.000 0.000 -0.073) 0.073 9.087 ( 0.000 0.000 -2.010) 2.010======================= Grid point 240 (58/58) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.990 ( 0.000 0.000 -7.427) 7.427 1.990 ( -0.000 -0.000 7.427) 7.427 2.220 ( 0.000 0.000 -0.000) 0.000 2.220 ( 0.000 0.000 -0.000) 0.000 2.311 ( -0.000 -0.000 0.000) 0.000 2.311 ( -0.000 -0.000 0.000) 0.000 2.371 ( 0.000 0.000 -4.089) 4.089 2.371 ( -0.000 -0.000 4.089) 4.089 2.400 ( -0.000 -0.000 0.000) 0.000 2.400 ( -0.000 -0.000 0.000) 0.000 3.103 ( -0.000 -0.000 0.000) 0.000 3.103 ( -0.000 -0.000 0.000) 0.000 3.483 ( -0.000 -0.000 0.000) 0.000 3.483 ( -0.000 -0.000 0.000) 0.000 3.703 ( 0.000 0.000 -0.144) 0.144 3.703 ( -0.000 -0.000 0.144) 0.144 4.134 ( 0.000 0.000 -4.755) 4.755 4.134 ( -0.000 -0.000 4.755) 4.755 5.571 ( -0.000 -0.000 0.000) 0.000 5.571 ( -0.000 -0.000 0.000) 0.000 5.892 ( -0.000 -0.000 0.000) 0.000 5.892 ( -0.000 -0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.496 ( 0.000 0.000 -9.243) 9.243 6.496 ( -0.000 -0.000 9.243) 9.243 6.514 ( 0.000 0.000 -8.481) 8.481 6.514 ( -0.000 -0.000 8.481) 8.481 6.778 ( -0.000 -0.000 0.000) 0.000 6.778 ( -0.000 -0.000 0.000) 0.000 7.537 ( 0.000 0.000 -7.285) 7.285 7.537 ( -0.000 -0.000 7.285) 7.285 7.606 ( 0.000 0.000 -6.129) 6.129 7.606 ( -0.000 -0.000 6.129) 6.129 7.925 ( -0.000 -0.000 0.000) 0.000 7.925 ( -0.000 -0.000 0.000) 0.000 8.552 ( 0.000 0.000 -1.723) 1.723 8.552 ( -0.000 -0.000 1.723) 1.723 8.956 ( -0.000 -0.000 0.000) 0.000 8.956 ( -0.000 -0.000 0.000) 0.000 9.047 ( 0.000 0.000 -1.756) 1.756 9.047 ( -0.000 -0.000 1.756) 1.756=================== 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 3/18144 10.0 719.465 719.465 827.926 -0.000 -0.000 -0.000 3/18144 20.0 133.712 133.712 132.621 -0.000 0.000 -0.000 3/18144 30.0 56.869 56.869 55.911 -0.000 0.000 -0.000 3/18144 40.0 32.737 32.737 32.441 -0.000 0.000 -0.000 3/18144 50.0 21.826 21.826 21.726 -0.000 0.000 -0.000 3/18144 60.0 15.818 15.818 15.780 -0.000 0.000 -0.000 3/18144 70.0 12.145 12.145 12.131 -0.000 0.000 -0.000 3/18144 80.0 9.742 9.742 9.741 -0.000 0.000 -0.000 3/18144 90.0 8.085 8.085 8.091 -0.000 0.000 -0.000 3/18144 100.0 6.890 6.890 6.902 -0.000 0.000 -0.000 3/18144 110.0 5.997 5.997 6.012 -0.000 0.000 -0.000 3/18144 120.0 5.309 5.309 5.326 -0.000 0.000 -0.000 3/18144 130.0 4.763 4.763 4.782 -0.000 0.000 -0.000 3/18144 140.0 4.321 4.321 4.341 -0.000 0.000 -0.000 3/18144 150.0 3.957 3.957 3.977 -0.000 0.000 -0.000 3/18144 160.0 3.650 3.650 3.671 -0.000 0.000 -0.000 3/18144 170.0 3.390 3.390 3.410 -0.000 0.000 -0.000 3/18144 180.0 3.165 3.165 3.185 -0.000 0.000 -0.000 3/18144 190.0 2.970 2.970 2.990 -0.000 0.000 -0.000 3/18144 200.0 2.798 2.798 2.817 -0.000 0.000 -0.000 3/18144 210.0 2.645 2.645 2.665 -0.000 0.000 -0.000 3/18144 220.0 2.509 2.509 2.528 -0.000 0.000 -0.000 3/18144 230.0 2.387 2.387 2.406 -0.000 0.000 -0.000 3/18144 240.0 2.277 2.277 2.295 -0.000 0.000 -0.000 3/18144 250.0 2.176 2.176 2.194 -0.000 0.000 -0.000 3/18144 260.0 2.085 2.085 2.102 -0.000 0.000 -0.000 3/18144 270.0 2.001 2.001 2.018 -0.000 0.000 -0.000 3/18144 280.0 1.924 1.924 1.940 -0.000 0.000 -0.000 3/18144 290.0 1.852 1.852 1.869 -0.000 0.000 -0.000 3/18144 300.0 1.786 1.786 1.802 -0.000 0.000 -0.000 3/18144 310.0 1.725 1.725 1.740 -0.000 0.000 -0.000 3/18144 320.0 1.668 1.668 1.683 -0.000 0.000 -0.000 3/18144 330.0 1.614 1.614 1.629 -0.000 0.000 -0.000 3/18144 340.0 1.564 1.564 1.579 -0.000 0.000 -0.000 3/18144 350.0 1.517 1.517 1.532 -0.000 0.000 -0.000 3/18144 360.0 1.473 1.473 1.487 -0.000 0.000 -0.000 3/18144 370.0 1.432 1.432 1.445 -0.000 0.000 -0.000 3/18144 380.0 1.392 1.392 1.406 -0.000 0.000 -0.000 3/18144 390.0 1.355 1.355 1.368 -0.000 0.000 -0.000 3/18144 400.0 1.320 1.320 1.333 -0.000 0.000 -0.000 3/18144 410.0 1.287 1.287 1.299 -0.000 0.000 -0.000 3/18144 420.0 1.255 1.255 1.267 -0.000 0.000 -0.000 3/18144 430.0 1.225 1.225 1.237 -0.000 0.000 -0.000 3/18144 440.0 1.196 1.196 1.208 -0.000 0.000 -0.000 3/18144 450.0 1.169 1.169 1.180 -0.000 0.000 -0.000 3/18144 460.0 1.143 1.143 1.154 -0.000 0.000 -0.000 3/18144 470.0 1.118 1.118 1.129 -0.000 0.000 -0.000 3/18144 480.0 1.094 1.094 1.105 -0.000 0.000 -0.000 3/18144 490.0 1.071 1.071 1.082 -0.000 0.000 -0.000 3/18144 500.0 1.049 1.049 1.060 -0.000 0.000 -0.000 3/18144 510.0 1.028 1.028 1.039 -0.000 0.000 -0.000 3/18144 520.0 1.008 1.008 1.018 -0.000 0.000 -0.000 3/18144 530.0 0.989 0.989 0.999 -0.000 0.000 -0.000 3/18144 540.0 0.970 0.970 0.980 -0.000 0.000 -0.000 3/18144 550.0 0.952 0.952 0.962 -0.000 0.000 -0.000 3/18144 560.0 0.935 0.935 0.944 -0.000 0.000 -0.000 3/18144 570.0 0.918 0.918 0.927 -0.000 0.000 -0.000 3/18144 580.0 0.902 0.902 0.911 -0.000 0.000 -0.000 3/18144 590.0 0.886 0.886 0.895 -0.000 0.000 -0.000 3/18144 600.0 0.871 0.871 0.880 -0.000 0.000 -0.000 3/18144 610.0 0.857 0.857 0.866 -0.000 0.000 -0.000 3/18144 620.0 0.843 0.843 0.852 -0.000 0.000 -0.000 3/18144 630.0 0.829 0.829 0.838 -0.000 0.000 -0.000 3/18144 640.0 0.816 0.816 0.825 -0.000 0.000 -0.000 3/18144 650.0 0.803 0.803 0.812 -0.000 0.000 -0.000 3/18144 660.0 0.791 0.791 0.799 -0.000 0.000 -0.000 3/18144 670.0 0.779 0.779 0.787 -0.000 0.000 -0.000 3/18144 680.0 0.768 0.768 0.776 -0.000 0.000 -0.000 3/18144 690.0 0.756 0.756 0.764 -0.000 0.000 -0.000 3/18144 700.0 0.745 0.745 0.753 -0.000 0.000 -0.000 3/18144 710.0 0.735 0.735 0.743 -0.000 0.000 -0.000 3/18144 720.0 0.725 0.725 0.732 -0.000 0.000 -0.000 3/18144 730.0 0.715 0.715 0.722 -0.000 0.000 -0.000 3/18144 740.0 0.705 0.705 0.712 -0.000 0.000 -0.000 3/18144 750.0 0.695 0.695 0.703 -0.000 0.000 -0.000 3/18144 760.0 0.686 0.686 0.693 -0.000 0.000 -0.000 3/18144 770.0 0.677 0.677 0.684 -0.000 0.000 -0.000 3/18144 780.0 0.668 0.668 0.675 -0.000 0.000 -0.000 3/18144 790.0 0.660 0.660 0.667 -0.000 0.000 -0.000 3/18144 800.0 0.652 0.652 0.658 -0.000 0.000 -0.000 3/18144 810.0 0.643 0.643 0.650 -0.000 0.000 -0.000 3/18144 820.0 0.636 0.636 0.642 -0.000 0.000 -0.000 3/18144 830.0 0.628 0.628 0.634 -0.000 0.000 -0.000 3/18144 840.0 0.620 0.620 0.627 -0.000 0.000 -0.000 3/18144 850.0 0.613 0.613 0.619 -0.000 0.000 -0.000 3/18144 860.0 0.606 0.606 0.612 -0.000 0.000 -0.000 3/18144 870.0 0.599 0.599 0.605 -0.000 0.000 -0.000 3/18144 880.0 0.592 0.592 0.598 -0.000 0.000 -0.000 3/18144 890.0 0.585 0.585 0.591 -0.000 0.000 -0.000 3/18144 900.0 0.579 0.579 0.585 -0.000 0.000 -0.000 3/18144 910.0 0.572 0.572 0.578 -0.000 0.000 -0.000 3/18144 920.0 0.566 0.566 0.572 -0.000 0.000 -0.000 3/18144 930.0 0.560 0.560 0.566 -0.000 0.000 -0.000 3/18144 940.0 0.554 0.554 0.560 -0.000 0.000 -0.000 3/18144 950.0 0.548 0.548 0.554 -0.000 0.000 -0.000 3/18144 960.0 0.542 0.542 0.548 -0.000 0.000 -0.000 3/18144 970.0 0.537 0.537 0.542 -0.000 0.000 -0.000 3/18144 980.0 0.531 0.531 0.537 -0.000 0.000 -0.000 3/18144 990.0 0.526 0.526 0.531 -0.000 0.000 -0.000 3/18144 1000.0 0.521 0.521 0.526 -0.000 0.000 -0.000 3/18144Thermal conductivity related properties were written into "kappa-m6612.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:40:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|