# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/32823ab9-5d2c-40ae-82a4-b245219d2e16/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 CsGeCl3 / R3m (160) / materials id 22988](https://mdr.nims.go.jp/datasets/fb0e5d32-c2a6-4701-ba8a-53bdd2a2f83a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 05:15:18]-------------------------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 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 3.739298463066371 2.158884974231719 3.064720313333330 b -3.739298463066364 2.158884974231719 3.064720313333330 c 0.000000000000004 -4.317769948463444 3.064720313333330Atomic positions (fractional): *1 Cl 0.49416093201404 0.96450050586302 0.49416093201404 35.453 2 Cl 0.49416093201404 0.49416093201404 0.96450050586302 35.453 3 Cl 0.96450050586302 0.49416093201404 0.49416093201404 35.453 *4 Ge 0.50784587289199 0.50784587289199 0.50784587289199 72.640 *5 Cs 0.99533173721690 0.99533173721690 0.99533173721690 132.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.478596926132735 0.000000000000000 0.000000000000000 b -3.739298463066368 6.476654922695164 0.000000000000000 c 0.000000000000000 0.000000000000000 9.194160940000000Atomic positions (fractional): *1 Cl 0.17655347538367 0.82344652461632 0.31760745663037 35.453 > 1 2 Cl 0.17655347538368 0.35310695076735 0.31760745663037 35.453 > 2 3 Cl 0.64689304923265 0.82344652461632 0.31760745663037 35.453 > 3 4 Cl 0.84322014205034 0.15677985794966 0.65094078996370 35.453 > 1 5 Cl 0.84322014205034 0.68644028410068 0.65094078996370 35.453 > 2 6 Cl 0.31355971589931 0.15677985794966 0.65094078996370 35.453 > 3 7 Cl 0.50988680871701 0.49011319128299 0.98427412329703 35.453 > 1 8 Cl 0.50988680871701 0.01977361743402 0.98427412329703 35.453 > 2 9 Cl 0.98022638256598 0.49011319128299 0.98427412329703 35.453 > 3 *10 Ge 0.33333333333333 0.66666666666667 0.17451253955866 72.640 > 4 11 Ge 0.00000000000000 0.00000000000000 0.50784587289199 72.640 > 4 12 Ge 0.66666666666667 0.33333333333333 0.84117920622532 72.640 > 4 *13 Cs 0.33333333333333 0.66666666666667 0.66199840388357 132.905 > 5 14 Cs 0.00000000000000 0.00000000000000 0.99533173721690 132.905 > 5 15 Cs 0.66666666666667 0.33333333333333 0.32866507055023 132.905 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 14.957193852265471 0.000000000000000 0.000000000000000 b -7.478596926132736 12.953309845390327 0.000000000000000 c 0.000000000000000 0.000000000000000 18.388321879999999Atomic positions (fractional): *1 Cl 0.08827673769184 0.41172326230816 0.15880372831518 35.453 > 1 2 Cl 0.58827673769184 0.41172326230816 0.15880372831518 35.453 > 1 3 Cl 0.08827673769184 0.91172326230816 0.15880372831518 35.453 > 1 4 Cl 0.58827673769184 0.91172326230816 0.15880372831518 35.453 > 1 5 Cl 0.08827673769184 0.41172326230816 0.65880372831518 35.453 > 1 6 Cl 0.58827673769184 0.41172326230816 0.65880372831518 35.453 > 1 7 Cl 0.08827673769184 0.91172326230816 0.65880372831518 35.453 > 1 8 Cl 0.58827673769184 0.91172326230816 0.65880372831518 35.453 > 1 9 Cl 0.08827673769184 0.17655347538368 0.15880372831518 35.453 > 2 10 Cl 0.58827673769184 0.17655347538368 0.15880372831518 35.453 > 2 11 Cl 0.08827673769184 0.67655347538368 0.15880372831518 35.453 > 2 12 Cl 0.58827673769184 0.67655347538368 0.15880372831518 35.453 > 2 13 Cl 0.08827673769184 0.17655347538368 0.65880372831518 35.453 > 2 14 Cl 0.58827673769184 0.17655347538368 0.65880372831518 35.453 > 2 15 Cl 0.08827673769184 0.67655347538368 0.65880372831518 35.453 > 2 16 Cl 0.58827673769184 0.67655347538368 0.65880372831518 35.453 > 2 17 Cl 0.32344652461632 0.41172326230816 0.15880372831518 35.453 > 3 18 Cl 0.82344652461632 0.41172326230816 0.15880372831518 35.453 > 3 19 Cl 0.32344652461632 0.91172326230816 0.15880372831518 35.453 > 3 20 Cl 0.82344652461632 0.91172326230816 0.15880372831518 35.453 > 3 21 Cl 0.32344652461632 0.41172326230816 0.65880372831518 35.453 > 3 22 Cl 0.82344652461632 0.41172326230816 0.65880372831518 35.453 > 3 23 Cl 0.32344652461632 0.91172326230816 0.65880372831518 35.453 > 3 24 Cl 0.82344652461632 0.91172326230816 0.65880372831518 35.453 > 3 25 Cl 0.42161007102517 0.07838992897483 0.32547039498185 35.453 > 1 26 Cl 0.92161007102517 0.07838992897483 0.32547039498185 35.453 > 1 27 Cl 0.42161007102517 0.57838992897483 0.32547039498185 35.453 > 1 28 Cl 0.92161007102517 0.57838992897483 0.32547039498185 35.453 > 1 29 Cl 0.42161007102517 0.07838992897483 0.82547039498185 35.453 > 1 30 Cl 0.92161007102517 0.07838992897483 0.82547039498185 35.453 > 1 31 Cl 0.42161007102517 0.57838992897483 0.82547039498185 35.453 > 1 32 Cl 0.92161007102517 0.57838992897483 0.82547039498185 35.453 > 1 33 Cl 0.42161007102517 0.34322014205034 0.32547039498185 35.453 > 2 34 Cl 0.92161007102517 0.34322014205034 0.32547039498185 35.453 > 2 35 Cl 0.42161007102517 0.84322014205034 0.32547039498185 35.453 > 2 36 Cl 0.92161007102517 0.84322014205034 0.32547039498185 35.453 > 2 37 Cl 0.42161007102517 0.34322014205034 0.82547039498185 35.453 > 2 38 Cl 0.92161007102517 0.34322014205034 0.82547039498185 35.453 > 2 39 Cl 0.42161007102517 0.84322014205034 0.82547039498185 35.453 > 2 40 Cl 0.92161007102517 0.84322014205034 0.82547039498185 35.453 > 2 41 Cl 0.15677985794966 0.07838992897483 0.32547039498185 35.453 > 3 42 Cl 0.65677985794966 0.07838992897483 0.32547039498185 35.453 > 3 43 Cl 0.15677985794966 0.57838992897483 0.32547039498185 35.453 > 3 44 Cl 0.65677985794966 0.57838992897483 0.32547039498185 35.453 > 3 45 Cl 0.15677985794966 0.07838992897483 0.82547039498185 35.453 > 3 46 Cl 0.65677985794966 0.07838992897483 0.82547039498185 35.453 > 3 47 Cl 0.15677985794966 0.57838992897483 0.82547039498185 35.453 > 3 48 Cl 0.65677985794966 0.57838992897483 0.82547039498185 35.453 > 3 49 Cl 0.25494340435850 0.24505659564150 0.49213706164852 35.453 > 1 50 Cl 0.75494340435850 0.24505659564150 0.49213706164852 35.453 > 1 51 Cl 0.25494340435850 0.74505659564150 0.49213706164852 35.453 > 1 52 Cl 0.75494340435850 0.74505659564150 0.49213706164852 35.453 > 1 53 Cl 0.25494340435850 0.24505659564150 0.99213706164852 35.453 > 1 54 Cl 0.75494340435850 0.24505659564150 0.99213706164852 35.453 > 1 55 Cl 0.25494340435850 0.74505659564150 0.99213706164852 35.453 > 1 56 Cl 0.75494340435850 0.74505659564150 0.99213706164852 35.453 > 1 57 Cl 0.25494340435850 0.00988680871701 0.49213706164852 35.453 > 2 58 Cl 0.75494340435850 0.00988680871701 0.49213706164852 35.453 > 2 59 Cl 0.25494340435850 0.50988680871701 0.49213706164852 35.453 > 2 60 Cl 0.75494340435850 0.50988680871701 0.49213706164852 35.453 > 2 61 Cl 0.25494340435850 0.00988680871701 0.99213706164852 35.453 > 2 62 Cl 0.75494340435850 0.00988680871701 0.99213706164852 35.453 > 2 63 Cl 0.25494340435850 0.50988680871701 0.99213706164852 35.453 > 2 64 Cl 0.75494340435850 0.50988680871701 0.99213706164852 35.453 > 2 65 Cl 0.49011319128299 0.24505659564150 0.49213706164852 35.453 > 3 66 Cl 0.99011319128299 0.24505659564150 0.49213706164852 35.453 > 3 67 Cl 0.49011319128299 0.74505659564150 0.49213706164852 35.453 > 3 68 Cl 0.99011319128299 0.74505659564150 0.49213706164852 35.453 > 3 69 Cl 0.49011319128299 0.24505659564150 0.99213706164852 35.453 > 3 70 Cl 0.99011319128299 0.24505659564150 0.99213706164852 35.453 > 3 71 Cl 0.49011319128299 0.74505659564150 0.99213706164852 35.453 > 3 72 Cl 0.99011319128299 0.74505659564150 0.99213706164852 35.453 > 3 *73 Ge 0.16666666666667 0.33333333333333 0.08725626977933 72.640 > 4 74 Ge 0.66666666666667 0.33333333333333 0.08725626977933 72.640 > 4 75 Ge 0.16666666666667 0.83333333333333 0.08725626977933 72.640 > 4 76 Ge 0.66666666666667 0.83333333333333 0.08725626977933 72.640 > 4 77 Ge 0.16666666666667 0.33333333333333 0.58725626977933 72.640 > 4 78 Ge 0.66666666666667 0.33333333333333 0.58725626977933 72.640 > 4 79 Ge 0.16666666666667 0.83333333333333 0.58725626977933 72.640 > 4 80 Ge 0.66666666666667 0.83333333333333 0.58725626977933 72.640 > 4 81 Ge 0.00000000000000 0.00000000000000 0.25392293644600 72.640 > 4 82 Ge 0.50000000000000 0.00000000000000 0.25392293644600 72.640 > 4 83 Ge 0.00000000000000 0.50000000000000 0.25392293644600 72.640 > 4 84 Ge 0.50000000000000 0.50000000000000 0.25392293644600 72.640 > 4 85 Ge 0.00000000000000 0.00000000000000 0.75392293644599 72.640 > 4 86 Ge 0.50000000000000 0.00000000000000 0.75392293644599 72.640 > 4 87 Ge 0.00000000000000 0.50000000000000 0.75392293644599 72.640 > 4 88 Ge 0.50000000000000 0.50000000000000 0.75392293644599 72.640 > 4 89 Ge 0.33333333333333 0.16666666666667 0.42058960311266 72.640 > 4 90 Ge 0.83333333333333 0.16666666666667 0.42058960311266 72.640 > 4 91 Ge 0.33333333333333 0.66666666666667 0.42058960311266 72.640 > 4 92 Ge 0.83333333333333 0.66666666666667 0.42058960311266 72.640 > 4 93 Ge 0.33333333333333 0.16666666666667 0.92058960311266 72.640 > 4 94 Ge 0.83333333333333 0.16666666666667 0.92058960311266 72.640 > 4 95 Ge 0.33333333333333 0.66666666666667 0.92058960311266 72.640 > 4 96 Ge 0.83333333333333 0.66666666666667 0.92058960311266 72.640 > 4 *97 Cs 0.16666666666667 0.33333333333333 0.33099920194178 132.905 > 5 98 Cs 0.66666666666667 0.33333333333333 0.33099920194178 132.905 > 5 99 Cs 0.16666666666667 0.83333333333333 0.33099920194178 132.905 > 5 100 Cs 0.66666666666667 0.83333333333333 0.33099920194178 132.905 > 5 101 Cs 0.16666666666667 0.33333333333333 0.83099920194178 132.905 > 5 102 Cs 0.66666666666667 0.33333333333333 0.83099920194178 132.905 > 5 103 Cs 0.16666666666667 0.83333333333333 0.83099920194178 132.905 > 5 104 Cs 0.66666666666667 0.83333333333333 0.83099920194178 132.905 > 5 105 Cs 0.00000000000000 0.00000000000000 0.49766586860845 132.905 > 5 106 Cs 0.50000000000000 0.00000000000000 0.49766586860845 132.905 > 5 107 Cs 0.00000000000000 0.50000000000000 0.49766586860845 132.905 > 5 108 Cs 0.50000000000000 0.50000000000000 0.49766586860845 132.905 > 5 109 Cs 0.00000000000000 0.00000000000000 0.99766586860845 132.905 > 5 110 Cs 0.50000000000000 0.00000000000000 0.99766586860845 132.905 > 5 111 Cs 0.00000000000000 0.50000000000000 0.99766586860845 132.905 > 5 112 Cs 0.50000000000000 0.50000000000000 0.99766586860845 132.905 > 5 113 Cs 0.33333333333333 0.16666666666667 0.16433253527512 132.905 > 5 114 Cs 0.83333333333333 0.16666666666667 0.16433253527512 132.905 > 5 115 Cs 0.33333333333333 0.66666666666667 0.16433253527512 132.905 > 5 116 Cs 0.83333333333333 0.66666666666667 0.16433253527512 132.905 > 5 117 Cs 0.33333333333333 0.16666666666667 0.66433253527512 132.905 > 5 118 Cs 0.83333333333333 0.16666666666667 0.66433253527512 132.905 > 5 119 Cs 0.33333333333333 0.66666666666667 0.66433253527512 132.905 > 5 120 Cs 0.83333333333333 0.66666666666667 0.66433253527512 132.905 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0842427 0.0000000 0.0000000 0.0000000 5.0842427 0.0000000 0.0000000 0.0000000 4.8803388-------------------------- Born effective charges -------------------------- 1 Cl -2.2502698 0.9350650 1.3252965 0.9350650 -1.1705497 -0.7651603 1.1960538 -0.6905420 -1.6318893 2 Cl -0.6306896 0.0000000 -0.0000000 0.0000000 -2.7901298 1.5303206 0.0000000 1.3810840 -1.6318893 3 Cl -2.2502698 -0.9350650 -1.3252965 -0.9350650 -1.1705497 -0.7651603 -1.1960538 -0.6905420 -1.6318893 4 Ge 3.7747766 -0.0000000 0.0000000 0.0000000 3.7747766 0.0000000 0.0000000 -0.0000000 3.5371602 5 Cs 1.3564526 0.0000000 0.0000000 0.0000000 1.3564526 0.0000000 0.0000000 -0.0000000 1.3585077----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 360/360Permutation basis: 3642/3642Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 502Number of blocks in projector: 342Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 90Use standard eigh solver.Tree of FC basis block matrices:- (502, 493), data: False|-- (90, 87), data: True|-- (192, 190), data: True|-- (220, 216), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 160 - Time: 0.429Solver_block: 160 / 160 - Time: 0.301Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.746--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360Permutation basis: 3642/3642Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 502Number of blocks in projector: 342Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 220Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 90Use standard eigh solver.Tree of FC basis block matrices:- (502, 493), data: False|-- (90, 87), data: True|-- (192, 190), data: True|-- (220, 216), 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 05:15:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:28]-------------------------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 2]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.739298463066371 2.158884974231719 3.064720313333330 b -3.739298463066364 2.158884974231719 3.064720313333330 c 0.000000000000004 -4.317769948463444 3.064720313333330Atomic positions (fractional): 1 Cl 0.49416093201404 0.96450050586302 0.49416093201404 35.453 2 Cl 0.49416093201404 0.49416093201404 0.96450050586302 35.453 3 Cl 0.96450050586302 0.49416093201404 0.49416093201404 35.453 4 Ge 0.50784587289199 0.50784587289199 0.50784587289199 72.640 5 Cs 0.99533173721690 0.99533173721690 0.99533173721690 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.957193852265471 0.000000000000000 0.000000000000000 b -7.478596926132736 12.953309845390327 0.000000000000000 c 0.000000000000000 0.000000000000000 18.388321879999999Atomic positions (fractional): 1 Cl 0.08827673769184 0.41172326230816 0.15880372831518 35.453 > 1 2 Cl 0.58827673769184 0.41172326230816 0.15880372831518 35.453 > 1 3 Cl 0.08827673769184 0.91172326230816 0.15880372831518 35.453 > 1 4 Cl 0.58827673769184 0.91172326230816 0.15880372831518 35.453 > 1 5 Cl 0.08827673769184 0.41172326230816 0.65880372831518 35.453 > 1 6 Cl 0.58827673769184 0.41172326230816 0.65880372831518 35.453 > 1 7 Cl 0.08827673769184 0.91172326230816 0.65880372831518 35.453 > 1 8 Cl 0.58827673769184 0.91172326230816 0.65880372831518 35.453 > 1 9 Cl 0.08827673769184 0.17655347538368 0.15880372831518 35.453 > 9 10 Cl 0.58827673769184 0.17655347538368 0.15880372831518 35.453 > 9 11 Cl 0.08827673769184 0.67655347538368 0.15880372831518 35.453 > 9 12 Cl 0.58827673769184 0.67655347538368 0.15880372831518 35.453 > 9 13 Cl 0.08827673769184 0.17655347538368 0.65880372831518 35.453 > 9 14 Cl 0.58827673769184 0.17655347538368 0.65880372831518 35.453 > 9 15 Cl 0.08827673769184 0.67655347538368 0.65880372831518 35.453 > 9 16 Cl 0.58827673769184 0.67655347538368 0.65880372831518 35.453 > 9 17 Cl 0.32344652461632 0.41172326230816 0.15880372831518 35.453 > 17 18 Cl 0.82344652461632 0.41172326230816 0.15880372831518 35.453 > 17 19 Cl 0.32344652461632 0.91172326230816 0.15880372831518 35.453 > 17 20 Cl 0.82344652461632 0.91172326230816 0.15880372831518 35.453 > 17 21 Cl 0.32344652461632 0.41172326230816 0.65880372831518 35.453 > 17 22 Cl 0.82344652461632 0.41172326230816 0.65880372831518 35.453 > 17 23 Cl 0.32344652461632 0.91172326230816 0.65880372831518 35.453 > 17 24 Cl 0.82344652461632 0.91172326230816 0.65880372831518 35.453 > 17 25 Cl 0.42161007102517 0.07838992897483 0.32547039498185 35.453 > 1 26 Cl 0.92161007102517 0.07838992897483 0.32547039498185 35.453 > 1 27 Cl 0.42161007102517 0.57838992897483 0.32547039498185 35.453 > 1 28 Cl 0.92161007102517 0.57838992897483 0.32547039498185 35.453 > 1 29 Cl 0.42161007102517 0.07838992897483 0.82547039498185 35.453 > 1 30 Cl 0.92161007102517 0.07838992897483 0.82547039498185 35.453 > 1 31 Cl 0.42161007102517 0.57838992897483 0.82547039498185 35.453 > 1 32 Cl 0.92161007102517 0.57838992897483 0.82547039498185 35.453 > 1 33 Cl 0.42161007102517 0.34322014205034 0.32547039498185 35.453 > 9 34 Cl 0.92161007102517 0.34322014205034 0.32547039498185 35.453 > 9 35 Cl 0.42161007102517 0.84322014205034 0.32547039498185 35.453 > 9 36 Cl 0.92161007102517 0.84322014205034 0.32547039498185 35.453 > 9 37 Cl 0.42161007102517 0.34322014205034 0.82547039498185 35.453 > 9 38 Cl 0.92161007102517 0.34322014205034 0.82547039498185 35.453 > 9 39 Cl 0.42161007102517 0.84322014205034 0.82547039498185 35.453 > 9 40 Cl 0.92161007102517 0.84322014205034 0.82547039498185 35.453 > 9 41 Cl 0.15677985794966 0.07838992897483 0.32547039498185 35.453 > 17 42 Cl 0.65677985794966 0.07838992897483 0.32547039498185 35.453 > 17 43 Cl 0.15677985794966 0.57838992897483 0.32547039498185 35.453 > 17 44 Cl 0.65677985794966 0.57838992897483 0.32547039498185 35.453 > 17 45 Cl 0.15677985794966 0.07838992897483 0.82547039498185 35.453 > 17 46 Cl 0.65677985794966 0.07838992897483 0.82547039498185 35.453 > 17 47 Cl 0.15677985794966 0.57838992897483 0.82547039498185 35.453 > 17 48 Cl 0.65677985794966 0.57838992897483 0.82547039498185 35.453 > 17 49 Cl 0.25494340435850 0.24505659564150 0.49213706164852 35.453 > 1 50 Cl 0.75494340435850 0.24505659564150 0.49213706164852 35.453 > 1 51 Cl 0.25494340435850 0.74505659564150 0.49213706164852 35.453 > 1 52 Cl 0.75494340435850 0.74505659564150 0.49213706164852 35.453 > 1 53 Cl 0.25494340435850 0.24505659564150 0.99213706164852 35.453 > 1 54 Cl 0.75494340435850 0.24505659564150 0.99213706164852 35.453 > 1 55 Cl 0.25494340435850 0.74505659564150 0.99213706164852 35.453 > 1 56 Cl 0.75494340435850 0.74505659564150 0.99213706164852 35.453 > 1 57 Cl 0.25494340435850 0.00988680871701 0.49213706164852 35.453 > 9 58 Cl 0.75494340435850 0.00988680871701 0.49213706164852 35.453 > 9 59 Cl 0.25494340435850 0.50988680871701 0.49213706164852 35.453 > 9 60 Cl 0.75494340435850 0.50988680871701 0.49213706164852 35.453 > 9 61 Cl 0.25494340435850 0.00988680871701 0.99213706164852 35.453 > 9 62 Cl 0.75494340435850 0.00988680871701 0.99213706164852 35.453 > 9 63 Cl 0.25494340435850 0.50988680871701 0.99213706164852 35.453 > 9 64 Cl 0.75494340435850 0.50988680871701 0.99213706164852 35.453 > 9 65 Cl 0.49011319128299 0.24505659564150 0.49213706164852 35.453 > 17 66 Cl 0.99011319128299 0.24505659564150 0.49213706164852 35.453 > 17 67 Cl 0.49011319128299 0.74505659564150 0.49213706164852 35.453 > 17 68 Cl 0.99011319128299 0.74505659564150 0.49213706164852 35.453 > 17 69 Cl 0.49011319128299 0.24505659564150 0.99213706164852 35.453 > 17 70 Cl 0.99011319128299 0.24505659564150 0.99213706164852 35.453 > 17 71 Cl 0.49011319128299 0.74505659564150 0.99213706164852 35.453 > 17 72 Cl 0.99011319128299 0.74505659564150 0.99213706164852 35.453 > 17 73 Ge 0.16666666666667 0.33333333333333 0.08725626977933 72.640 > 73 74 Ge 0.66666666666667 0.33333333333333 0.08725626977933 72.640 > 73 75 Ge 0.16666666666667 0.83333333333333 0.08725626977933 72.640 > 73 76 Ge 0.66666666666667 0.83333333333333 0.08725626977933 72.640 > 73 77 Ge 0.16666666666667 0.33333333333333 0.58725626977933 72.640 > 73 78 Ge 0.66666666666667 0.33333333333333 0.58725626977933 72.640 > 73 79 Ge 0.16666666666667 0.83333333333333 0.58725626977933 72.640 > 73 80 Ge 0.66666666666667 0.83333333333333 0.58725626977933 72.640 > 73 81 Ge 0.00000000000000 0.00000000000000 0.25392293644600 72.640 > 73 82 Ge 0.50000000000000 0.00000000000000 0.25392293644600 72.640 > 73 83 Ge 0.00000000000000 0.50000000000000 0.25392293644600 72.640 > 73 84 Ge 0.50000000000000 0.50000000000000 0.25392293644600 72.640 > 73 85 Ge 0.00000000000000 0.00000000000000 0.75392293644599 72.640 > 73 86 Ge 0.50000000000000 0.00000000000000 0.75392293644599 72.640 > 73 87 Ge 0.00000000000000 0.50000000000000 0.75392293644599 72.640 > 73 88 Ge 0.50000000000000 0.50000000000000 0.75392293644599 72.640 > 73 89 Ge 0.33333333333333 0.16666666666667 0.42058960311266 72.640 > 73 90 Ge 0.83333333333333 0.16666666666667 0.42058960311266 72.640 > 73 91 Ge 0.33333333333333 0.66666666666667 0.42058960311266 72.640 > 73 92 Ge 0.83333333333333 0.66666666666667 0.42058960311266 72.640 > 73 93 Ge 0.33333333333333 0.16666666666667 0.92058960311266 72.640 > 73 94 Ge 0.83333333333333 0.16666666666667 0.92058960311266 72.640 > 73 95 Ge 0.33333333333333 0.66666666666667 0.92058960311266 72.640 > 73 96 Ge 0.83333333333333 0.66666666666667 0.92058960311266 72.640 > 73 97 Cs 0.16666666666667 0.33333333333333 0.33099920194178 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.33099920194178 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.33099920194178 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.33099920194178 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.83099920194178 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.83099920194178 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.83099920194178 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.83099920194178 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.49766586860845 132.905 > 97 106 Cs 0.50000000000000 0.00000000000000 0.49766586860845 132.905 > 97 107 Cs 0.00000000000000 0.50000000000000 0.49766586860845 132.905 > 97 108 Cs 0.50000000000000 0.50000000000000 0.49766586860845 132.905 > 97 109 Cs 0.00000000000000 0.00000000000000 0.99766586860845 132.905 > 97 110 Cs 0.50000000000000 0.00000000000000 0.99766586860845 132.905 > 97 111 Cs 0.00000000000000 0.50000000000000 0.99766586860845 132.905 > 97 112 Cs 0.50000000000000 0.50000000000000 0.99766586860845 132.905 > 97 113 Cs 0.33333333333333 0.16666666666667 0.16433253527512 132.905 > 97 114 Cs 0.83333333333333 0.16666666666667 0.16433253527512 132.905 > 97 115 Cs 0.33333333333333 0.66666666666667 0.16433253527512 132.905 > 97 116 Cs 0.83333333333333 0.66666666666667 0.16433253527512 132.905 > 97 117 Cs 0.33333333333333 0.16666666666667 0.66433253527512 132.905 > 97 118 Cs 0.83333333333333 0.16666666666667 0.66433253527512 132.905 > 97 119 Cs 0.33333333333333 0.66666666666667 0.66433253527512 132.905 > 97 120 Cs 0.83333333333333 0.66666666666667 0.66433253527512 132.905 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.0842427 0.0000000 0.0000000 0.0000000 5.0842427 0.0000000 0.0000000 0.0000000 4.8803388-------------------------- Born effective charges -------------------------- 1 Cl -2.2502698 0.9350650 1.3252965 0.9350650 -1.1705497 -0.7651603 1.1960538 -0.6905420 -1.6318893 2 Cl -0.6306896 0.0000000 -0.0000000 0.0000000 -2.7901298 1.5303206 0.0000000 1.3810840 -1.6318893 3 Cl -2.2502698 -0.9350650 -1.3252965 -0.9350650 -1.1705497 -0.7651603 -1.1960538 -0.6905420 -1.6318893 4 Ge 3.7747766 -0.0000000 0.0000000 0.0000000 3.7747766 0.0000000 0.0000000 -0.0000000 3.5371602 5 Cs 1.3564526 0.0000000 0.0000000 0.0000000 1.3564526 0.0000000 0.0000000 -0.0000000 1.3585077----------------------------------------------------------------------------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[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000460 (xzx) 0.00000460 (xzx) 0.00000460 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000068 (yz) -0.00000068 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:15:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 05:15:36]-------------------------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 2]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R3m (160)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.739298463066371 2.158884974231719 3.064720313333330 b -3.739298463066364 2.158884974231719 3.064720313333330 c 0.000000000000004 -4.317769948463444 3.064720313333330Atomic positions (fractional): 1 Cl 0.49416093201404 0.96450050586302 0.49416093201404 35.453 2 Cl 0.49416093201404 0.49416093201404 0.96450050586302 35.453 3 Cl 0.96450050586302 0.49416093201404 0.49416093201404 35.453 4 Ge 0.50784587289199 0.50784587289199 0.50784587289199 72.640 5 Cs 0.99533173721690 0.99533173721690 0.99533173721690 132.905-------------------------------- supercell ---------------------------------Lattice vectors: a 14.957193852265471 0.000000000000000 0.000000000000000 b -7.478596926132736 12.953309845390327 0.000000000000000 c 0.000000000000000 0.000000000000000 18.388321879999999Atomic positions (fractional): 1 Cl 0.08827673769184 0.41172326230816 0.15880372831518 35.453 > 1 2 Cl 0.58827673769184 0.41172326230816 0.15880372831518 35.453 > 1 3 Cl 0.08827673769184 0.91172326230816 0.15880372831518 35.453 > 1 4 Cl 0.58827673769184 0.91172326230816 0.15880372831518 35.453 > 1 5 Cl 0.08827673769184 0.41172326230816 0.65880372831518 35.453 > 1 6 Cl 0.58827673769184 0.41172326230816 0.65880372831518 35.453 > 1 7 Cl 0.08827673769184 0.91172326230816 0.65880372831518 35.453 > 1 8 Cl 0.58827673769184 0.91172326230816 0.65880372831518 35.453 > 1 9 Cl 0.08827673769184 0.17655347538368 0.15880372831518 35.453 > 9 10 Cl 0.58827673769184 0.17655347538368 0.15880372831518 35.453 > 9 11 Cl 0.08827673769184 0.67655347538368 0.15880372831518 35.453 > 9 12 Cl 0.58827673769184 0.67655347538368 0.15880372831518 35.453 > 9 13 Cl 0.08827673769184 0.17655347538368 0.65880372831518 35.453 > 9 14 Cl 0.58827673769184 0.17655347538368 0.65880372831518 35.453 > 9 15 Cl 0.08827673769184 0.67655347538368 0.65880372831518 35.453 > 9 16 Cl 0.58827673769184 0.67655347538368 0.65880372831518 35.453 > 9 17 Cl 0.32344652461632 0.41172326230816 0.15880372831518 35.453 > 17 18 Cl 0.82344652461632 0.41172326230816 0.15880372831518 35.453 > 17 19 Cl 0.32344652461632 0.91172326230816 0.15880372831518 35.453 > 17 20 Cl 0.82344652461632 0.91172326230816 0.15880372831518 35.453 > 17 21 Cl 0.32344652461632 0.41172326230816 0.65880372831518 35.453 > 17 22 Cl 0.82344652461632 0.41172326230816 0.65880372831518 35.453 > 17 23 Cl 0.32344652461632 0.91172326230816 0.65880372831518 35.453 > 17 24 Cl 0.82344652461632 0.91172326230816 0.65880372831518 35.453 > 17 25 Cl 0.42161007102517 0.07838992897483 0.32547039498185 35.453 > 1 26 Cl 0.92161007102517 0.07838992897483 0.32547039498185 35.453 > 1 27 Cl 0.42161007102517 0.57838992897483 0.32547039498185 35.453 > 1 28 Cl 0.92161007102517 0.57838992897483 0.32547039498185 35.453 > 1 29 Cl 0.42161007102517 0.07838992897483 0.82547039498185 35.453 > 1 30 Cl 0.92161007102517 0.07838992897483 0.82547039498185 35.453 > 1 31 Cl 0.42161007102517 0.57838992897483 0.82547039498185 35.453 > 1 32 Cl 0.92161007102517 0.57838992897483 0.82547039498185 35.453 > 1 33 Cl 0.42161007102517 0.34322014205034 0.32547039498185 35.453 > 9 34 Cl 0.92161007102517 0.34322014205034 0.32547039498185 35.453 > 9 35 Cl 0.42161007102517 0.84322014205034 0.32547039498185 35.453 > 9 36 Cl 0.92161007102517 0.84322014205034 0.32547039498185 35.453 > 9 37 Cl 0.42161007102517 0.34322014205034 0.82547039498185 35.453 > 9 38 Cl 0.92161007102517 0.34322014205034 0.82547039498185 35.453 > 9 39 Cl 0.42161007102517 0.84322014205034 0.82547039498185 35.453 > 9 40 Cl 0.92161007102517 0.84322014205034 0.82547039498185 35.453 > 9 41 Cl 0.15677985794966 0.07838992897483 0.32547039498185 35.453 > 17 42 Cl 0.65677985794966 0.07838992897483 0.32547039498185 35.453 > 17 43 Cl 0.15677985794966 0.57838992897483 0.32547039498185 35.453 > 17 44 Cl 0.65677985794966 0.57838992897483 0.32547039498185 35.453 > 17 45 Cl 0.15677985794966 0.07838992897483 0.82547039498185 35.453 > 17 46 Cl 0.65677985794966 0.07838992897483 0.82547039498185 35.453 > 17 47 Cl 0.15677985794966 0.57838992897483 0.82547039498185 35.453 > 17 48 Cl 0.65677985794966 0.57838992897483 0.82547039498185 35.453 > 17 49 Cl 0.25494340435850 0.24505659564150 0.49213706164852 35.453 > 1 50 Cl 0.75494340435850 0.24505659564150 0.49213706164852 35.453 > 1 51 Cl 0.25494340435850 0.74505659564150 0.49213706164852 35.453 > 1 52 Cl 0.75494340435850 0.74505659564150 0.49213706164852 35.453 > 1 53 Cl 0.25494340435850 0.24505659564150 0.99213706164852 35.453 > 1 54 Cl 0.75494340435850 0.24505659564150 0.99213706164852 35.453 > 1 55 Cl 0.25494340435850 0.74505659564150 0.99213706164852 35.453 > 1 56 Cl 0.75494340435850 0.74505659564150 0.99213706164852 35.453 > 1 57 Cl 0.25494340435850 0.00988680871701 0.49213706164852 35.453 > 9 58 Cl 0.75494340435850 0.00988680871701 0.49213706164852 35.453 > 9 59 Cl 0.25494340435850 0.50988680871701 0.49213706164852 35.453 > 9 60 Cl 0.75494340435850 0.50988680871701 0.49213706164852 35.453 > 9 61 Cl 0.25494340435850 0.00988680871701 0.99213706164852 35.453 > 9 62 Cl 0.75494340435850 0.00988680871701 0.99213706164852 35.453 > 9 63 Cl 0.25494340435850 0.50988680871701 0.99213706164852 35.453 > 9 64 Cl 0.75494340435850 0.50988680871701 0.99213706164852 35.453 > 9 65 Cl 0.49011319128299 0.24505659564150 0.49213706164852 35.453 > 17 66 Cl 0.99011319128299 0.24505659564150 0.49213706164852 35.453 > 17 67 Cl 0.49011319128299 0.74505659564150 0.49213706164852 35.453 > 17 68 Cl 0.99011319128299 0.74505659564150 0.49213706164852 35.453 > 17 69 Cl 0.49011319128299 0.24505659564150 0.99213706164852 35.453 > 17 70 Cl 0.99011319128299 0.24505659564150 0.99213706164852 35.453 > 17 71 Cl 0.49011319128299 0.74505659564150 0.99213706164852 35.453 > 17 72 Cl 0.99011319128299 0.74505659564150 0.99213706164852 35.453 > 17 73 Ge 0.16666666666667 0.33333333333333 0.08725626977933 72.640 > 73 74 Ge 0.66666666666667 0.33333333333333 0.08725626977933 72.640 > 73 75 Ge 0.16666666666667 0.83333333333333 0.08725626977933 72.640 > 73 76 Ge 0.66666666666667 0.83333333333333 0.08725626977933 72.640 > 73 77 Ge 0.16666666666667 0.33333333333333 0.58725626977933 72.640 > 73 78 Ge 0.66666666666667 0.33333333333333 0.58725626977933 72.640 > 73 79 Ge 0.16666666666667 0.83333333333333 0.58725626977933 72.640 > 73 80 Ge 0.66666666666667 0.83333333333333 0.58725626977933 72.640 > 73 81 Ge 0.00000000000000 0.00000000000000 0.25392293644600 72.640 > 73 82 Ge 0.50000000000000 0.00000000000000 0.25392293644600 72.640 > 73 83 Ge 0.00000000000000 0.50000000000000 0.25392293644600 72.640 > 73 84 Ge 0.50000000000000 0.50000000000000 0.25392293644600 72.640 > 73 85 Ge 0.00000000000000 0.00000000000000 0.75392293644599 72.640 > 73 86 Ge 0.50000000000000 0.00000000000000 0.75392293644599 72.640 > 73 87 Ge 0.00000000000000 0.50000000000000 0.75392293644599 72.640 > 73 88 Ge 0.50000000000000 0.50000000000000 0.75392293644599 72.640 > 73 89 Ge 0.33333333333333 0.16666666666667 0.42058960311266 72.640 > 73 90 Ge 0.83333333333333 0.16666666666667 0.42058960311266 72.640 > 73 91 Ge 0.33333333333333 0.66666666666667 0.42058960311266 72.640 > 73 92 Ge 0.83333333333333 0.66666666666667 0.42058960311266 72.640 > 73 93 Ge 0.33333333333333 0.16666666666667 0.92058960311266 72.640 > 73 94 Ge 0.83333333333333 0.16666666666667 0.92058960311266 72.640 > 73 95 Ge 0.33333333333333 0.66666666666667 0.92058960311266 72.640 > 73 96 Ge 0.83333333333333 0.66666666666667 0.92058960311266 72.640 > 73 97 Cs 0.16666666666667 0.33333333333333 0.33099920194178 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.33099920194178 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.33099920194178 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.33099920194178 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.83099920194178 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.83099920194178 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.83099920194178 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.83099920194178 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.49766586860845 132.905 > 97 106 Cs 0.50000000000000 0.00000000000000 0.49766586860845 132.905 > 97 107 Cs 0.00000000000000 0.50000000000000 0.49766586860845 132.905 > 97 108 Cs 0.50000000000000 0.50000000000000 0.49766586860845 132.905 > 97 109 Cs 0.00000000000000 0.00000000000000 0.99766586860845 132.905 > 97 110 Cs 0.50000000000000 0.00000000000000 0.99766586860845 132.905 > 97 111 Cs 0.00000000000000 0.50000000000000 0.99766586860845 132.905 > 97 112 Cs 0.50000000000000 0.50000000000000 0.99766586860845 132.905 > 97 113 Cs 0.33333333333333 0.16666666666667 0.16433253527512 132.905 > 97 114 Cs 0.83333333333333 0.16666666666667 0.16433253527512 132.905 > 97 115 Cs 0.33333333333333 0.66666666666667 0.16433253527512 132.905 > 97 116 Cs 0.83333333333333 0.66666666666667 0.16433253527512 132.905 > 97 117 Cs 0.33333333333333 0.16666666666667 0.66433253527512 132.905 > 97 118 Cs 0.83333333333333 0.16666666666667 0.66433253527512 132.905 > 97 119 Cs 0.33333333333333 0.66666666666667 0.66433253527512 132.905 > 97 120 Cs 0.83333333333333 0.66666666666667 0.66433253527512 132.905 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.0842427 0.0000000 0.0000000 0.0000000 5.0842427 0.0000000 0.0000000 0.0000000 4.8803388-------------------------- Born effective charges -------------------------- 1 Cl -2.2502698 0.9350650 1.3252965 0.9350650 -1.1705497 -0.7651603 1.1960538 -0.6905420 -1.6318893 2 Cl -0.6306896 0.0000000 -0.0000000 0.0000000 -2.7901298 1.5303206 0.0000000 1.3810840 -1.6318893 3 Cl -2.2502698 -0.9350650 -1.3252965 -0.9350650 -1.1705497 -0.7651603 -1.1960538 -0.6905420 -1.6318893 4 Ge 3.7747766 -0.0000000 0.0000000 0.0000000 3.7747766 0.0000000 0.0000000 -0.0000000 3.5371602 5 Cs 1.3564526 0.0000000 0.0000000 0.0000000 1.3564526 0.0000000 0.0000000 -0.0000000 1.3585077----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000460 (xzx) 0.00000460 (xzx) 0.00000460 (xxz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 9 9 9 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 305, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/85) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 85Calculating 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 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 4.429 ( -0.000 0.000 -0.000) 0.000 4.429 ( 0.000 0.000 -0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/85) =======================q-point: ( 0.11 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.347 ( 9.868 5.698 10.002) 15.162 0.350 ( 10.472 6.046 9.462) 15.354 0.646 ( 18.798 10.853 16.934) 27.530 1.350 ( 0.455 0.263 0.318) 0.615 1.360 ( 0.166 0.096 1.488) 1.500 1.615 ( 4.421 2.552 6.863) 8.553 2.136 ( -1.256 -0.725 -1.318) 1.959 2.430 ( 0.772 0.445 1.010) 1.347 2.458 ( 2.249 1.298 2.042) 3.304 3.182 ( 0.866 0.500 2.073) 2.302 3.257 ( 5.417 3.128 3.344) 7.093 3.777 ( 2.717 1.569 5.653) 6.465 4.532 ( 5.452 3.148 5.191) 8.160 5.184 ( 25.930 14.971 -29.804) 42.247 7.845 ( -1.852 -1.069 19.907) 20.022======================= Grid point 2 (3/85) =======================q-point: ( 0.22 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 7.064 4.079 7.329) 10.966 0.625 ( 8.019 4.630 6.063) 11.068 1.115 ( 11.611 6.703 10.432) 16.987 1.358 ( -0.177 -0.102 0.145) 0.251 1.379 ( -0.286 -0.165 1.434) 1.471 1.830 ( 7.156 4.132 7.002) 10.831 2.094 ( -1.185 -0.684 -1.335) 1.912 2.495 ( 3.367 1.944 3.461) 5.205 2.532 ( 2.105 1.216 2.138) 3.237 3.231 ( 0.949 0.548 2.458) 2.691 3.393 ( 3.371 1.946 2.171) 4.457 3.981 ( 8.348 4.819 10.127) 13.981 4.673 ( 2.076 1.199 2.299) 3.322 5.295 ( 10.653 6.150 -15.339) 19.662 8.061 ( 2.272 1.312 11.888) 12.174======================= Grid point 3 (4/85) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( 5.058 2.920 4.794) 7.556 0.823 ( 6.190 3.574 3.777) 8.084 1.336 ( -0.164 -0.094 1.754) 1.764 1.337 ( -1.742 -1.006 -0.562) 2.089 1.412 ( 4.063 2.346 4.191) 6.291 2.003 ( 3.558 2.054 3.016) 5.097 2.061 ( -0.807 -0.466 -0.886) 1.285 2.578 ( 0.605 0.349 1.003) 1.223 2.642 ( 5.600 3.233 4.731) 8.012 3.271 ( 0.521 0.301 1.655) 1.761 3.431 ( -0.382 -0.221 0.083) 0.449 4.311 ( 10.487 6.054 10.507) 16.032 4.639 ( -4.069 -2.349 -3.424) 5.814 5.212 ( 0.760 0.439 -15.220) 15.245 8.171 ( -1.691 -0.976 5.043) 5.408======================= Grid point 4 (5/85) =======================q-point: ( 0.44 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 2.548 1.471 2.022) 3.570 0.958 ( 3.340 1.929 1.831) 4.270 1.287 ( -1.742 -1.006 -0.755) 2.149 1.288 ( -2.263 -1.306 -0.910) 2.767 1.528 ( 1.920 1.109 2.123) 3.070 2.042 ( -0.317 -0.183 -0.315) 0.483 2.060 ( 0.666 0.384 0.545) 0.942 2.587 ( -0.121 -0.070 0.138) 0.196 2.777 ( 2.731 1.577 2.092) 3.784 3.291 ( 0.150 0.087 0.559) 0.585 3.409 ( -0.844 -0.487 -0.331) 1.029 4.506 ( -3.166 -1.828 -2.810) 4.611 4.562 ( 3.967 2.291 4.295) 6.280 5.057 ( -0.250 -0.144 -7.091) 7.097 8.152 ( -2.168 -1.252 0.810) 2.631======================= Grid point 10 (6/85) =======================q-point: ( 0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.487 ( -0.000 6.718 13.085) 14.708 0.533 ( -0.000 7.907 12.534) 14.820 0.805 ( -0.000 12.337 18.476) 22.217 1.369 ( -0.000 0.337 2.161) 2.187 1.450 ( -0.000 4.135 5.611) 6.971 1.626 ( -0.000 0.496 7.037) 7.054 2.103 ( 0.000 -1.752 -3.073) 3.537 2.428 ( -0.000 0.474 1.014) 1.119 2.502 ( -0.000 3.442 4.019) 5.292 3.224 ( -0.000 1.953 4.803) 5.185 3.243 ( -0.000 1.995 3.908) 4.388 3.850 ( -0.000 1.833 8.135) 8.339 4.937 ( -0.000 26.388 -6.905) 27.277 4.974 ( -0.000 17.438 26.410) 31.647 7.977 ( -0.000 -3.086 10.171) 10.629======================= Grid point 11 (7/85) =======================q-point: ( 0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.691 ( 1.762 4.837 9.427) 10.741 0.726 ( 1.057 5.893 8.224) 10.173 1.133 ( 7.975 5.514 8.640) 12.987 1.401 ( -1.258 0.957 3.033) 3.420 1.495 ( -6.100 3.549 6.586) 9.653 1.822 ( 6.874 3.045 7.326) 10.498 2.052 ( 0.730 -1.802 -3.243) 3.781 2.492 ( 3.900 1.699 3.044) 5.231 2.588 ( -0.661 4.023 5.378) 6.749 3.287 ( -1.286 2.040 4.400) 5.018 3.367 ( 3.965 1.663 4.440) 6.181 4.023 ( 5.781 3.351 10.130) 12.135 5.001 ( -10.498 17.954 2.029) 20.897 5.378 ( -10.489 13.950 20.577) 26.982 8.117 ( 4.973 -0.307 6.860) 8.479======================= Grid point 12 (8/85) =======================q-point: ( 0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( 2.166 3.406 6.207) 7.404 0.866 ( 1.766 3.846 4.800) 6.399 1.320 ( 5.548 -0.290 1.835) 5.851 1.407 ( -3.765 1.093 2.465) 4.631 1.517 ( -5.906 3.418 7.265) 9.967 1.953 ( 3.726 -1.133 -1.139) 4.057 2.034 ( 1.102 0.190 -0.149) 1.129 2.591 ( 0.981 1.554 1.798) 2.571 2.705 ( 1.207 4.811 8.049) 9.454 3.326 ( -2.004 1.709 3.436) 4.330 3.442 ( -1.149 0.425 2.903) 3.151 4.308 ( 10.056 3.956 9.935) 14.679 4.938 ( -15.232 12.463 -1.489) 19.737 5.434 ( -25.102 11.082 18.842) 33.286 8.217 ( 0.705 -1.583 2.507) 3.048======================= Grid point 13 (9/85) =======================q-point: ( 0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( 0.962 1.218 2.483) 2.928 0.968 ( 1.771 2.182 2.675) 3.880 1.343 ( -2.932 -1.456 1.784) 3.728 1.380 ( -3.654 1.422 1.519) 4.205 1.552 ( -3.491 2.187 5.052) 6.519 1.948 ( 4.364 -3.030 -4.416) 6.908 2.050 ( 0.306 0.238 -0.010) 0.388 2.605 ( -1.565 0.914 0.821) 1.990 2.841 ( -0.950 3.253 5.964) 6.860 3.341 ( -2.637 1.575 2.468) 3.940 3.436 ( -3.547 0.503 2.718) 4.496 4.545 ( 4.120 1.274 5.195) 6.752 4.799 ( -13.390 10.469 0.504) 17.004 5.399 ( -25.678 13.333 24.690) 38.036 8.186 ( -3.112 -1.477 -0.403) 3.468======================= Grid point 14 (10/85) =======================q-point: (-0.44 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.947 ( -2.899 -1.409 -0.645) 3.287 0.986 ( -2.686 -0.558 -0.009) 2.744 1.321 ( -1.407 -0.210 1.889) 2.364 1.367 ( -2.394 2.077 1.327) 3.436 1.554 ( -6.027 1.867 4.106) 7.528 1.943 ( 5.536 -2.970 -4.264) 7.593 2.050 ( -0.058 -0.069 -0.526) 0.534 2.599 ( -1.399 0.990 0.624) 1.824 2.847 ( -6.659 0.218 1.617) 6.856 3.334 ( -3.238 1.473 1.455) 3.843 3.435 ( -2.749 1.319 3.740) 4.826 4.557 ( -5.095 -3.244 -2.866) 6.686 4.768 ( -8.174 11.525 7.620) 16.053 5.524 ( -20.964 14.041 32.239) 40.938 8.139 ( -1.120 1.239 -1.467) 2.223======================= Grid point 15 (11/85) =======================q-point: (-0.33 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( -6.762 -2.596 -1.794) 7.462 0.896 ( -7.431 -1.169 -0.580) 7.544 1.292 ( -0.654 -2.435 -4.326) 5.007 1.381 ( -1.298 2.066 2.030) 3.173 1.513 ( -9.706 3.031 5.670) 11.642 1.934 ( 2.152 -3.436 -4.797) 6.281 2.037 ( 0.649 -0.462 -0.931) 1.225 2.584 ( -1.996 0.228 -0.635) 2.107 2.705 ( -10.137 -1.492 -1.470) 10.351 3.306 ( -3.818 1.384 0.569) 4.101 3.450 ( -2.852 0.396 3.118) 4.244 4.292 ( -11.631 -7.044 -9.033) 16.325 4.891 ( -6.945 12.224 9.375) 16.899 5.734 ( -19.909 9.997 32.708) 39.574 8.102 ( -1.453 1.049 -5.552) 5.834======================= Grid point 16 (12/85) =======================q-point: (-0.22 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( -9.938 -1.853 -1.342) 10.198 0.742 ( -11.314 -0.525 -0.148) 11.327 1.130 ( -10.329 -3.623 -6.017) 12.490 1.389 ( -1.725 0.775 0.702) 2.017 1.465 ( -9.165 3.079 5.286) 11.019 1.778 ( -5.655 -5.843 -8.468) 11.740 2.060 ( 3.439 -0.250 -0.344) 3.466 2.507 ( -4.185 -1.351 -2.340) 4.982 2.561 ( -5.985 -0.069 -0.457) 6.003 3.259 ( -4.241 1.130 -0.084) 4.390 3.402 ( -5.525 -2.388 -0.056) 6.019 3.968 ( -9.993 -4.259 -6.602) 12.712 4.911 ( -13.473 7.617 3.561) 15.882 5.836 ( -21.855 4.065 24.457) 33.050 7.942 ( -6.025 -1.981 -10.744) 12.476======================= Grid point 17 (13/85) =======================q-point: (-0.11 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.477 ( -13.926 -0.000 0.000) 13.926 0.560 ( -14.229 -0.000 0.000) 14.229 0.773 ( -25.123 -0.000 0.000) 25.123 1.368 ( -1.562 -0.000 0.000) 1.562 1.408 ( -5.265 -0.000 0.000) 5.265 1.590 ( -4.889 -0.000 0.000) 4.889 2.110 ( 3.175 0.000 -0.000) 3.175 2.443 ( -1.858 -0.000 0.000) 1.858 2.480 ( -4.124 -0.000 0.000) 4.124 3.204 ( -3.477 -0.000 0.000) 3.477 3.278 ( -6.441 -0.000 0.000) 6.441 3.796 ( -5.803 -0.000 0.000) 5.803 4.728 ( -16.395 -0.000 0.000) 16.395 5.726 ( -18.211 -0.000 0.000) 18.211 7.716 ( -8.337 -0.000 0.000) 8.337======================= Grid point 20 (14/85) =======================q-point: ( 0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -0.000 4.082 6.623) 7.780 0.849 ( -0.000 4.088 5.909) 7.185 1.185 ( -0.000 1.928 3.941) 4.387 1.470 ( -0.000 1.417 4.250) 4.480 1.614 ( -0.000 0.227 0.003) 0.227 1.945 ( -0.000 5.612 11.862) 13.122 1.993 ( 0.000 -1.163 -2.308) 2.584 2.536 ( -0.000 4.030 5.479) 6.801 2.714 ( -0.000 4.859 7.545) 8.974 3.368 ( -0.000 1.489 3.410) 3.721 3.460 ( -0.000 5.562 9.016) 10.594 4.128 ( -0.000 3.481 9.878) 10.474 5.169 ( -0.000 10.190 -2.929) 10.603 5.994 ( -0.000 18.488 27.961) 33.520 8.136 ( -0.000 -0.500 4.410) 4.438======================= Grid point 21 (15/85) =======================q-point: ( 0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( 0.785 2.789 3.797) 4.776 0.936 ( 0.011 2.733 4.023) 4.864 1.249 ( 4.076 -0.792 0.387) 4.170 1.507 ( -2.822 0.707 3.316) 4.411 1.580 ( 2.599 -3.218 -4.324) 5.984 1.962 ( -1.846 0.514 0.801) 2.077 2.077 ( -2.956 2.862 5.575) 6.929 2.651 ( -0.551 4.181 5.139) 6.648 2.852 ( -0.493 4.753 9.085) 10.265 3.409 ( -1.486 1.826 3.119) 3.908 3.590 ( -4.984 5.641 8.677) 11.487 4.330 ( 6.927 3.906 8.931) 11.958 5.122 ( -6.698 5.752 -6.365) 10.884 6.274 ( -22.949 16.426 25.247) 37.867 8.198 ( 2.512 -1.469 2.042) 3.555======================= Grid point 22 (16/85) =======================q-point: ( 0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( 0.160 0.944 1.694) 1.946 1.000 ( 0.420 1.698 2.353) 2.932 1.288 ( 3.685 -1.977 -2.011) 4.640 1.484 ( -3.875 0.002 1.602) 4.193 1.552 ( 5.893 -4.187 -5.116) 8.856 1.956 ( -3.152 1.361 2.568) 4.288 2.081 ( -3.913 1.237 2.550) 4.832 2.693 ( -4.450 3.165 3.835) 6.673 2.972 ( -1.871 2.913 6.545) 7.404 3.429 ( -3.144 2.008 2.840) 4.688 3.625 ( -8.854 5.199 8.037) 13.039 4.545 ( 5.164 1.648 4.114) 6.805 4.992 ( -5.922 4.929 -3.673) 8.535 6.329 ( -28.237 16.756 27.483) 42.818 8.206 ( -1.464 -1.003 0.243) 1.791======================= Grid point 23 (17/85) =======================q-point: (-0.44 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -2.259 -0.895 -0.023) 2.430 1.020 ( -1.544 0.215 0.697) 1.708 1.274 ( 1.764 -2.275 -3.469) 4.508 1.453 ( -3.315 0.977 2.033) 4.009 1.568 ( 8.245 -3.506 -4.424) 9.992 1.950 ( -4.064 1.584 3.470) 5.574 2.068 ( -3.032 1.287 1.851) 3.779 2.688 ( -5.404 2.977 3.477) 7.082 2.980 ( -6.616 0.534 2.303) 7.026 3.415 ( -4.023 1.212 1.662) 4.518 3.636 ( -9.208 5.408 8.457) 13.622 4.554 ( -4.026 -3.376 -4.025) 6.618 4.990 ( -0.442 6.090 3.932) 7.263 6.423 ( -24.269 15.321 28.644) 40.549 8.173 ( -2.964 1.655 -0.135) 3.397======================= Grid point 24 (18/85) =======================q-point: (-0.33 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( -5.285 -1.216 -0.546) 5.451 0.975 ( -4.724 -0.564 -0.096) 4.758 1.232 ( 0.184 -1.540 -2.830) 3.227 1.448 ( -2.274 1.136 1.694) 3.055 1.617 ( 6.059 -1.461 -1.879) 6.510 1.949 ( -4.568 1.870 3.864) 6.269 2.033 ( -4.377 0.022 -0.515) 4.407 2.656 ( -6.299 1.541 1.593) 6.678 2.847 ( -11.228 -0.841 -0.624) 11.277 3.379 ( -3.612 0.624 0.560) 3.708 3.629 ( -9.976 3.596 6.242) 12.305 4.309 ( -11.163 -5.397 -7.190) 14.333 5.124 ( 0.166 5.562 5.721) 7.981 6.500 ( -21.828 8.901 20.544) 31.269 8.121 ( -5.347 1.617 -2.026) 5.943======================= Grid point 25 (19/85) =======================q-point: (-0.22 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -7.642 -0.000 0.000) 7.642 0.878 ( -7.646 -0.000 0.000) 7.646 1.186 ( -3.429 -0.000 0.000) 3.429 1.430 ( -2.261 -0.000 0.000) 2.261 1.665 ( 0.666 0.000 -0.000) 0.666 1.821 ( -16.572 -0.000 0.000) 16.572 2.007 ( 2.582 0.000 -0.000) 2.582 2.565 ( -6.568 -0.000 0.000) 6.568 2.676 ( -9.570 -0.000 0.000) 9.570 3.330 ( -3.988 -0.000 0.000) 3.988 3.527 ( -10.254 -0.000 0.000) 10.254 4.061 ( -11.286 -0.000 0.000) 11.286 5.138 ( -7.620 -0.000 0.000) 7.620 6.352 ( -22.005 -0.000 0.000) 22.005 7.994 ( -9.043 -0.000 0.000) 9.043======================= Grid point 30 (20/85) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.969 ( -0.000 1.956 2.121) 2.885 0.994 ( -0.000 1.571 2.259) 2.752 1.210 ( 0.000 -1.293 -0.381) 1.348 1.416 ( 0.000 -6.103 -8.651) 10.587 1.572 ( -0.000 -0.028 2.453) 2.453 1.973 ( -0.000 0.100 0.035) 0.106 2.178 ( -0.000 0.529 1.929) 2.000 2.775 ( -0.000 4.722 5.946) 7.593 2.995 ( -0.000 2.879 7.685) 8.206 3.485 ( -0.000 3.334 3.908) 5.137 3.822 ( -0.000 7.789 10.333) 12.939 4.400 ( -0.000 3.021 7.151) 7.763 5.088 ( 0.000 1.459 -10.874) 10.972 6.834 ( -0.000 12.434 18.344) 22.161 8.200 ( -0.000 -0.830 3.193) 3.299======================= Grid point 31 (21/85) =======================q-point: ( 0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -0.161 0.769 0.853) 1.160 1.027 ( 0.908 0.548 0.826) 1.344 1.205 ( 1.880 -1.647 -1.594) 2.964 1.305 ( 5.242 -5.152 -7.267) 10.336 1.570 ( -2.415 -0.528 1.045) 2.684 1.977 ( 0.422 0.000 0.061) 0.426 2.162 ( -1.663 -0.865 -0.059) 1.876 2.845 ( -3.434 3.416 4.324) 6.493 3.077 ( -0.837 0.918 4.206) 4.385 3.544 ( -3.193 3.442 3.845) 6.068 3.931 ( -8.554 6.838 9.234) 14.325 4.528 ( 3.706 1.061 2.996) 4.883 4.965 ( 1.195 0.622 -8.702) 8.806 7.015 ( -12.395 9.915 15.287) 22.037 8.233 ( -0.704 0.002 2.672) 2.763======================= Grid point 32 (22/85) =======================q-point: (-0.44 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( -1.383 -0.281 0.032) 1.412 1.045 ( -0.003 0.008 0.224) 0.224 1.193 ( 1.918 -1.435 -2.199) 3.252 1.319 ( 9.617 -2.457 -3.596) 10.558 1.535 ( -2.784 -0.156 0.677) 2.869 1.980 ( 0.112 -0.266 -0.135) 0.319 2.146 ( -0.778 0.204 0.863) 1.180 2.849 ( -5.293 2.428 3.018) 6.559 3.083 ( -3.598 -0.016 1.293) 3.823 3.526 ( -6.264 1.439 1.672) 6.641 3.949 ( -10.280 5.685 8.049) 14.241 4.533 ( -3.014 -2.463 -2.981) 4.903 4.972 ( 7.312 1.242 -1.758) 7.623 7.055 ( -14.217 6.750 11.853) 19.702 8.240 ( -2.574 1.272 1.497) 3.237======================= Grid point 33 (23/85) =======================q-point: (-0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -3.466 -0.000 0.000) 3.466 1.026 ( -2.542 -0.000 0.000) 2.542 1.197 ( 1.361 0.000 -0.000) 1.361 1.445 ( 10.771 0.000 -0.000) 10.771 1.502 ( -2.147 -0.000 0.000) 2.147 1.979 ( 0.122 0.000 -0.000) 0.122 2.132 ( -3.534 -0.000 0.000) 3.534 2.790 ( -7.077 -0.000 0.000) 7.077 2.996 ( -8.949 -0.000 0.000) 8.949 3.449 ( -5.305 -0.000 0.000) 5.305 3.871 ( -11.871 -0.000 0.000) 11.871 4.384 ( -9.064 -0.000 0.000) 9.064 5.108 ( 8.223 0.000 -0.000) 8.223 6.945 ( -16.643 -0.000 0.000) 16.643 8.202 ( -4.736 -0.000 0.000) 4.736======================= Grid point 40 (24/85) =======================q-point: ( 0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -1.790 -2.431) 3.019 1.014 ( -0.000 0.428 0.291) 0.518 1.175 ( 0.000 -0.729 -0.469) 0.867 1.175 ( 0.000 -1.800 -2.505) 3.085 1.586 ( 0.000 -0.617 -0.111) 0.627 1.974 ( 0.000 -0.027 0.009) 0.029 2.141 ( 0.000 -1.632 -1.400) 2.150 2.929 ( -0.000 1.645 2.057) 2.634 3.119 ( -0.000 -0.046 1.650) 1.651 3.642 ( -0.000 2.479 2.748) 3.701 4.134 ( -0.000 3.981 4.935) 6.340 4.541 ( -0.000 0.539 1.686) 1.770 4.845 ( 0.000 -0.191 -6.354) 6.357 7.278 ( -0.000 4.320 6.222) 7.575 8.277 ( -0.000 0.252 2.487) 2.500======================= Grid point 41 (25/85) =======================q-point: (-0.44 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 2.808 0.000 -0.000) 2.808 1.018 ( 0.781 0.000 -0.000) 0.781 1.156 ( 0.381 0.000 -0.000) 0.381 1.193 ( 3.442 0.000 -0.000) 3.442 1.569 ( -1.613 -0.000 0.000) 1.613 1.975 ( 0.165 0.000 -0.000) 0.165 2.135 ( 1.291 0.000 -0.000) 1.291 2.932 ( -2.329 -0.000 0.000) 2.329 3.122 ( -0.985 -0.000 0.000) 0.985 3.633 ( -4.698 -0.000 0.000) 4.698 4.143 ( -5.132 -0.000 0.000) 5.132 4.545 ( -1.449 -0.000 0.000) 1.449 4.845 ( 5.564 0.000 -0.000) 5.564 7.289 ( -6.030 -0.000 0.000) 6.030 8.285 ( -1.188 -0.000 0.000) 1.188======================= Grid point 91 (26/85) =======================q-point: ( 0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.629 ( -0.000 -0.000 13.145) 13.145 0.629 ( -0.000 -0.000 13.145) 13.145 0.914 ( -0.000 -0.000 17.747) 17.747 1.459 ( -0.000 -0.000 6.123) 6.123 1.459 ( -0.000 -0.000 6.123) 6.123 1.693 ( -0.000 -0.000 9.143) 9.143 2.062 ( 0.000 0.000 -5.284) 5.284 2.478 ( -0.000 -0.000 3.609) 3.609 2.478 ( -0.000 -0.000 3.609) 3.609 3.274 ( -0.000 -0.000 6.254) 6.254 3.274 ( -0.000 -0.000 6.254) 6.254 3.939 ( -0.000 -0.000 9.155) 9.155 5.077 ( -0.000 -0.000 29.691) 29.691 5.077 ( -0.000 -0.000 29.691) 29.691 8.067 ( -0.000 -0.000 4.775) 4.775======================= Grid point 92 (27/85) =======================q-point: ( 0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.773 ( 0.769 0.444 9.044) 9.087 0.779 ( 1.349 0.779 9.074) 9.206 1.146 ( 6.388 3.688 6.598) 9.896 1.480 ( -2.749 -1.587 5.927) 6.723 1.553 ( -1.169 -0.675 7.231) 7.356 1.873 ( 2.716 1.568 10.880) 11.323 1.997 ( 0.796 0.460 -6.223) 6.290 2.555 ( 3.281 1.894 7.223) 8.156 2.566 ( 1.426 0.823 4.375) 4.674 3.339 ( -1.033 -0.596 6.163) 6.278 3.401 ( 2.663 1.537 6.622) 7.301 4.093 ( 4.336 2.504 9.735) 10.948 5.195 ( -13.374 -7.722 25.938) 30.187 5.555 ( -2.684 -1.550 29.094) 29.259 8.167 ( 3.691 2.131 4.620) 6.286======================= Grid point 93 (28/85) =======================q-point: ( 0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( 1.736 1.002 5.938) 6.267 0.894 ( 1.464 0.845 5.466) 5.721 1.301 ( 5.435 3.138 -0.558) 6.301 1.484 ( -3.769 -2.176 5.218) 6.794 1.603 ( -2.831 -1.635 7.762) 8.423 1.949 ( 1.983 1.145 -6.354) 6.754 1.984 ( -0.686 -0.396 4.442) 4.512 2.621 ( -0.851 -0.491 3.392) 3.531 2.751 ( 3.910 2.257 10.825) 11.729 3.376 ( -2.121 -1.225 5.213) 5.760 3.487 ( -1.356 -0.783 5.014) 5.253 4.344 ( 8.819 5.091 8.690) 13.387 5.154 ( -18.874 -10.897 21.592) 30.679 5.680 ( -16.628 -9.600 27.894) 33.863 8.259 ( 0.319 0.184 1.709) 1.749======================= Grid point 94 (29/85) =======================q-point: ( 0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 0.697 0.402 2.750) 2.865 0.979 ( 1.497 0.864 3.106) 3.555 1.349 ( 1.864 1.076 -3.156) 3.820 1.460 ( -4.824 -2.785 5.399) 7.757 1.631 ( -3.856 -2.226 7.775) 8.959 1.923 ( 3.017 1.742 -6.082) 7.010 1.986 ( -0.982 -0.567 0.143) 1.143 2.622 ( -2.081 -1.202 2.376) 3.380 2.914 ( -0.574 -0.331 9.098) 9.123 3.384 ( -2.831 -1.635 4.412) 5.492 3.489 ( -3.537 -2.042 4.832) 6.327 4.578 ( 5.019 2.898 3.585) 6.815 5.039 ( -18.195 -10.505 23.573) 31.577 5.702 ( -16.275 -9.397 34.172) 38.999 8.216 ( -4.217 -2.435 -0.617) 4.909======================= Grid point 95 (30/85) =======================q-point: (-0.44 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.973 ( -2.382 -1.375 0.451) 2.787 1.005 ( -1.514 -0.874 0.746) 1.901 1.316 ( 0.027 0.016 -4.528) 4.528 1.442 ( -3.857 -2.227 6.377) 7.778 1.635 ( -5.415 -3.126 7.909) 10.082 1.925 ( 4.097 2.365 -5.160) 7.000 1.971 ( -0.044 -0.025 -1.084) 1.086 2.611 ( -1.764 -1.018 2.262) 3.044 2.923 ( -6.890 -3.978 4.280) 9.034 3.372 ( -3.465 -2.001 3.828) 5.537 3.492 ( -2.774 -1.601 6.182) 6.962 4.571 ( -5.407 -3.122 -4.369) 7.620 5.048 ( -12.832 -7.408 28.292) 31.937 5.887 ( -11.201 -6.467 39.135) 41.217 8.127 ( -3.210 -1.853 -0.808) 3.794======================= Grid point 96 (31/85) =======================q-point: (-0.33 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( -6.008 -3.469 0.093) 6.938 0.938 ( -5.586 -3.225 0.389) 6.462 1.248 ( -0.750 -0.433 -5.630) 5.697 1.457 ( -2.682 -1.548 6.143) 6.880 1.604 ( -7.342 -4.239 7.851) 11.555 1.933 ( -2.598 -1.500 -2.881) 4.159 1.958 ( 4.674 2.698 -3.809) 6.606 2.598 ( -2.271 -1.311 1.542) 3.043 2.762 ( -10.802 -6.236 -0.011) 12.473 3.339 ( -4.156 -2.400 3.286) 5.817 3.510 ( -3.341 -1.929 5.505) 6.722 4.298 ( -11.846 -6.839 -9.141) 16.452 5.157 ( -12.154 -7.017 27.453) 30.832 6.118 ( -11.832 -6.831 32.943) 35.664 8.051 ( -3.597 -2.077 -2.573) 4.886======================= Grid point 97 (32/85) =======================q-point: (-0.22 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( -8.671 -5.006 1.852) 10.182 0.808 ( -8.354 -4.823 1.325) 9.737 1.134 ( -6.185 -3.571 -3.336) 7.883 1.471 ( -3.242 -1.872 5.508) 6.660 1.538 ( -9.223 -5.325 8.166) 13.420 1.756 ( -7.678 -4.433 -8.509) 12.288 2.013 ( 4.616 2.665 -2.494) 5.884 2.549 ( -3.548 -2.048 -0.108) 4.098 2.565 ( -7.509 -4.335 0.375) 8.679 3.288 ( -4.660 -2.691 2.810) 6.071 3.456 ( -6.688 -3.862 0.812) 7.766 3.981 ( -9.580 -5.531 -4.399) 11.905 5.170 ( -17.312 -9.995 22.267) 29.923 6.132 ( -16.387 -9.461 12.863) 22.880 7.904 ( -7.658 -4.421 -1.668) 8.998======================= Grid point 98 (33/85) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.604 ( -10.471 -6.045 6.063) 13.526 0.631 ( -11.735 -6.775 0.732) 13.570 0.904 ( -16.476 -9.512 7.483) 20.443 1.419 ( -6.233 -3.598 0.353) 7.205 1.462 ( -4.004 -2.312 5.255) 6.999 1.584 ( -3.062 -1.768 1.809) 3.971 2.075 ( 3.834 2.214 -1.738) 4.756 2.469 ( -3.252 -1.878 -0.830) 3.846 2.495 ( -2.723 -1.572 3.795) 4.929 3.234 ( -3.943 -2.277 3.099) 5.508 3.299 ( -6.721 -3.880 -0.711) 7.793 3.841 ( -4.910 -2.835 3.658) 6.747 5.046 ( -19.841 -11.455 21.174) 31.197 5.714 ( -23.310 -13.458 -18.925) 32.903 7.812 ( -4.607 -2.660 11.653) 12.810======================= Grid point 101 (34/85) =======================q-point: ( 0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -0.000 0.529 6.514) 6.535 0.879 ( -0.000 1.462 6.392) 6.557 1.180 ( -0.000 2.822 2.228) 3.596 1.552 ( -0.000 -2.055 5.287) 5.673 1.611 ( 0.000 0.047 -0.137) 0.145 1.920 ( 0.000 2.356 -6.633) 7.039 2.051 ( -0.000 -0.414 15.750) 15.755 2.604 ( -0.000 -0.463 9.404) 9.415 2.695 ( -0.000 6.762 7.936) 10.426 3.423 ( -0.000 -1.395 5.908) 6.070 3.502 ( -0.000 3.261 9.682) 10.217 4.192 ( -0.000 2.642 8.941) 9.323 5.454 ( 0.000 -22.493 23.333) 32.410 6.075 ( -0.000 14.295 29.768) 33.023 8.198 ( -0.000 0.120 4.527) 4.529======================= Grid point 102 (35/85) =======================q-point: ( 0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( 0.667 0.552 4.195) 4.284 0.955 ( 0.049 1.245 4.422) 4.594 1.236 ( 3.599 1.535 -1.118) 4.069 1.552 ( -0.788 -1.974 -1.177) 2.429 1.605 ( 2.345 -2.773 -0.570) 3.677 1.881 ( 0.305 5.099 -5.658) 7.623 2.152 ( -5.998 -3.114 11.337) 13.198 2.708 ( -2.526 -0.141 8.478) 8.847 2.882 ( 1.682 5.281 11.140) 12.443 3.461 ( -1.604 -1.999 5.041) 5.655 3.625 ( -4.229 3.249 9.339) 10.754 4.368 ( 6.118 3.865 7.681) 10.553 5.438 ( -6.945 -26.614 19.842) 33.915 6.369 ( -19.277 10.607 27.268) 35.038 8.260 ( 1.459 -1.491 2.739) 3.443======================= Grid point 103 (36/85) =======================q-point: ( 0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 0.458 -0.027 2.335) 2.380 1.011 ( 0.184 0.854 2.790) 2.924 1.269 ( 3.026 0.167 -3.386) 4.544 1.510 ( 2.581 -2.817 -3.669) 5.297 1.602 ( 2.075 -3.747 -0.588) 4.323 1.872 ( 0.323 6.852 -5.312) 8.676 2.136 ( -7.831 -3.915 9.578) 12.976 2.732 ( -6.063 0.237 7.067) 9.315 3.043 ( -1.140 0.318 9.067) 9.144 3.470 ( -2.698 -1.779 4.519) 5.556 3.660 ( -8.093 2.801 8.791) 12.272 4.565 ( 4.988 2.090 3.282) 6.326 5.351 ( -6.120 -26.393 22.637) 35.306 6.458 ( -23.338 9.479 29.746) 38.979 8.250 ( -3.084 -2.666 1.007) 4.200======================= Grid point 104 (37/85) =======================q-point: (-0.44 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -1.575 -1.431 0.754) 2.258 1.033 ( -1.235 -0.175 1.154) 1.699 1.245 ( 0.935 -0.447 -4.717) 4.830 1.501 ( 2.149 -1.958 -0.366) 2.930 1.602 ( 4.950 -4.422 -1.911) 6.907 1.877 ( 0.581 7.090 -4.958) 8.671 2.107 ( -7.465 -3.310 9.599) 12.603 2.723 ( -6.712 0.499 6.893) 9.634 3.050 ( -6.927 -3.639 4.238) 8.899 3.458 ( -3.484 -2.335 4.084) 5.854 3.673 ( -8.202 3.038 9.424) 12.857 4.562 ( -4.360 -3.264 -4.605) 7.132 5.388 ( -2.045 -22.417 27.513) 35.549 6.584 ( -18.875 7.671 29.074) 35.502 8.184 ( -4.934 -1.514 2.100) 5.572======================= Grid point 105 (38/85) =======================q-point: (-0.33 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( -4.203 -2.938 0.524) 5.155 0.993 ( -4.026 -1.474 0.044) 4.288 1.197 ( -0.136 0.494 -3.504) 3.541 1.521 ( -0.232 -2.211 3.483) 4.132 1.626 ( 5.788 -2.682 -2.352) 6.799 1.895 ( 1.868 5.880 -4.038) 7.374 2.063 ( -9.978 -3.802 7.601) 13.107 2.700 ( -7.232 -0.550 5.754) 9.259 2.888 ( -11.948 -5.154 -0.124) 13.013 3.428 ( -3.859 -3.239 3.949) 6.402 3.674 ( -8.885 0.965 7.128) 11.431 4.312 ( -10.992 -5.411 -7.479) 14.354 5.511 ( -3.385 -20.242 26.594) 33.592 6.648 ( -17.857 1.170 16.382) 24.261 8.125 ( -6.613 -1.294 3.486) 7.587======================= Grid point 106 (39/85) =======================q-point: (-0.22 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( -6.104 -3.833 1.902) 7.455 0.900 ( -6.558 -1.945 0.451) 6.855 1.167 ( -2.174 1.470 -0.378) 2.651 1.524 ( -1.357 -5.232 4.185) 6.836 1.658 ( 0.989 0.132 -1.390) 1.711 1.882 ( -16.927 -6.045 3.874) 18.387 1.941 ( 3.763 4.423 -2.703) 6.406 2.628 ( -7.713 -3.082 3.962) 9.202 2.676 ( -9.841 -1.925 -0.050) 10.028 3.382 ( -4.667 -3.703 3.806) 7.069 3.561 ( -10.250 -3.461 -0.029) 10.818 4.073 ( -10.277 -0.961 0.991) 10.369 5.525 ( -9.557 -22.637 21.467) 32.628 6.391 ( -22.156 -8.444 -6.335) 24.542 8.048 ( -8.784 -1.502 6.091) 10.794======================= Grid point 107 (40/85) =======================q-point: (-0.11 0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( -7.980 -4.532 4.125) 10.061 0.786 ( -8.478 -2.190 3.169) 9.312 1.143 ( -6.861 2.555 4.598) 8.645 1.489 ( -8.580 -5.257 -3.254) 10.576 1.502 ( -2.022 -7.789 5.387) 9.684 1.780 ( -7.206 4.041 8.593) 11.920 2.012 ( 4.421 3.303 -1.862) 5.824 2.544 ( -7.787 0.102 1.670) 7.965 2.579 ( -3.090 -2.217 4.570) 5.946 3.318 ( -4.622 -4.130 2.899) 6.843 3.392 ( -7.148 -1.169 0.909) 7.300 3.997 ( -8.363 1.788 7.454) 11.345 5.384 ( -12.496 -27.962 19.072) 36.080 5.729 ( -25.543 -14.662 -20.746) 36.025 8.031 ( -5.450 2.141 9.255) 10.952======================= Grid point 111 (41/85) =======================q-point: ( 0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( -0.000 0.247 2.904) 2.914 1.007 ( -0.000 0.539 2.723) 2.776 1.205 ( 0.000 0.542 -1.295) 1.404 1.410 ( 0.000 -5.713 -9.064) 10.714 1.615 ( -0.000 0.229 0.873) 0.902 1.862 ( -0.000 7.143 -6.069) 9.373 2.260 ( 0.000 -7.348 6.775) 9.994 2.856 ( -0.000 -1.235 10.605) 10.676 3.041 ( -0.000 4.162 9.648) 10.508 3.514 ( -0.000 -1.084 4.625) 4.750 3.839 ( -0.000 5.724 10.975) 12.378 4.431 ( -0.000 3.285 6.147) 6.970 5.438 ( 0.000 -32.522 16.357) 36.404 6.887 ( -0.000 9.264 19.599) 21.678 8.277 ( -0.000 -1.945 3.985) 4.434======================= Grid point 112 (42/85) =======================q-point: ( 0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( 0.080 -0.358 1.801) 1.838 1.037 ( 0.944 -0.226 1.151) 1.506 1.199 ( 1.323 -0.477 -2.105) 2.531 1.295 ( 5.032 -4.475 -7.829) 10.327 1.610 ( -1.204 -0.048 -0.139) 1.213 1.857 ( 0.585 8.151 -6.480) 10.429 2.237 ( -1.639 -8.694 4.762) 10.047 2.922 ( -4.517 -1.830 8.884) 10.133 3.152 ( -0.714 -1.335 6.647) 6.817 3.553 ( -2.304 0.647 4.296) 4.917 3.947 ( -7.941 5.218 9.979) 13.779 4.551 ( 3.259 1.442 2.854) 4.565 5.362 ( 1.679 -33.357 19.181) 38.515 7.072 ( -10.492 6.740 16.340) 20.555 8.294 ( -1.890 -2.039 3.319) 4.329======================= Grid point 113 (43/85) =======================q-point: (-0.44 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( -0.943 -1.294 0.701) 1.748 1.054 ( 0.131 -0.571 0.461) 0.746 1.180 ( 1.087 -0.510 -2.556) 2.824 1.307 ( 9.453 -1.644 -4.030) 10.407 1.585 ( -1.426 -1.075 0.419) 1.834 1.861 ( 0.871 8.215 -6.342) 10.415 2.209 ( -0.765 -7.548 5.299) 9.254 2.925 ( -6.170 -2.269 7.896) 10.274 3.150 ( -4.511 -4.197 3.205) 6.945 3.545 ( -4.616 -0.816 2.972) 5.550 3.969 ( -9.760 4.259 8.872) 13.860 4.543 ( -3.834 -2.604 -3.331) 5.707 5.416 ( 6.856 -30.567 23.982) 39.452 7.121 ( -12.407 3.267 11.714) 17.373 8.277 ( -3.494 -1.502 3.673) 5.288======================= Grid point 114 (44/85) =======================q-point: (-0.33 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -2.804 -1.889 0.626) 3.438 1.034 ( -2.487 -0.763 0.124) 2.604 1.178 ( 0.727 1.532 -0.570) 1.789 1.436 ( 11.003 0.904 -0.262) 11.043 1.562 ( -0.972 -2.483 1.176) 2.915 1.871 ( 1.146 7.373 -5.428) 9.227 2.187 ( -3.178 -7.007 4.183) 8.758 2.878 ( -7.461 -5.242 5.158) 10.476 3.023 ( -10.579 -2.941 0.527) 10.993 3.493 ( -3.893 -3.514 2.768) 5.930 3.897 ( -11.498 -1.830 0.873) 11.675 4.382 ( -9.201 0.021 -0.334) 9.207 5.557 ( 5.996 -29.392 22.554) 37.530 6.983 ( -16.559 -4.502 -0.933) 17.185 8.250 ( -4.383 -2.307 3.739) 6.206======================= Grid point 115 (45/85) =======================q-point: (-0.22 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( -4.285 -1.899 1.692) 4.983 0.979 ( -4.454 -0.585 0.551) 4.526 1.211 ( 0.017 3.478 1.429) 3.760 1.528 ( -0.584 -4.871 1.493) 5.128 1.613 ( 5.840 1.854 2.231) 6.521 1.887 ( 1.581 4.982 -4.212) 6.712 2.052 ( -8.962 -7.353 -0.101) 11.593 2.728 ( -7.093 -6.872 0.215) 9.878 2.862 ( -11.781 -0.447 3.316) 12.247 3.440 ( -3.141 -5.184 2.864) 6.704 3.649 ( -10.207 -6.113 -4.952) 12.887 4.307 ( -10.797 4.877 7.238) 13.883 5.574 ( -0.386 -32.359 16.325) 36.246 6.482 ( -23.964 -15.665 -17.676) 33.647 8.199 ( -4.673 -2.628 3.332) 6.312======================= Grid point 116 (46/85) =======================q-point: (-0.11 0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( -5.368 -1.484 3.841) 6.765 0.910 ( -5.760 -0.611 1.892) 6.094 1.268 ( -0.614 4.795 2.555) 5.468 1.480 ( -1.901 -6.252 0.171) 6.537 1.559 ( -6.854 -7.322 0.447) 10.039 1.942 ( -0.542 1.165 4.182) 4.375 1.962 ( 3.422 4.900 -2.210) 6.372 2.626 ( -2.575 -3.021 1.007) 4.096 2.737 ( -10.027 -1.076 5.188) 11.341 3.367 ( -3.933 -5.109 1.360) 6.590 3.460 ( -3.803 -3.760 -0.006) 5.348 4.288 ( -11.105 5.665 8.998) 15.375 5.394 ( -6.464 -36.137 7.716) 37.513 5.688 ( -21.197 -22.221 -17.188) 35.193 8.175 ( -1.795 -0.232 3.386) 3.839======================= Grid point 121 (47/85) =======================q-point: ( 0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 0.000 -2.264 -2.733) 3.549 1.027 ( -0.000 -0.719 1.398) 1.572 1.170 ( 0.000 -1.228 -2.579) 2.856 1.175 ( 0.000 -0.266 -0.848) 0.889 1.614 ( 0.000 0.562 -0.838) 1.009 1.845 ( -0.000 8.888 -6.760) 11.167 2.203 ( 0.000 -9.751 3.070) 10.222 3.019 ( -0.000 -4.518 6.688) 8.071 3.198 ( 0.000 -4.210 4.403) 6.092 3.634 ( -0.000 1.954 2.968) 3.554 4.146 ( -0.000 2.839 6.164) 6.786 4.577 ( -0.000 0.732 2.554) 2.657 5.285 ( 0.000 -34.611 21.972) 40.996 7.315 ( -0.000 1.940 7.644) 7.886 8.329 ( 0.000 -2.192 2.486) 3.314======================= Grid point 122 (48/85) =======================q-point: (-0.44 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( 3.685 -0.287 -0.059) 3.697 1.033 ( 0.228 -1.040 0.967) 1.438 1.153 ( 0.198 0.243 -0.303) 0.436 1.187 ( 3.053 0.364 -0.471) 3.110 1.601 ( -1.203 0.115 -0.272) 1.239 1.846 ( 0.542 9.051 -6.493) 11.153 2.183 ( 1.474 -7.901 4.479) 9.201 3.024 ( -2.332 -6.035 4.655) 7.971 3.189 ( -1.601 -5.338 2.677) 6.182 3.636 ( -3.937 -0.136 0.781) 4.016 4.162 ( -5.097 -0.947 1.203) 5.322 4.569 ( -3.128 -0.823 0.150) 3.238 5.338 ( 5.544 -32.248 26.705) 42.236 7.325 ( -5.986 -2.556 1.357) 6.649 8.320 ( -0.793 -2.901 0.958) 3.156======================= Grid point 123 (49/85) =======================q-point: (-0.33 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.006 ( -1.424 -1.072 0.579) 1.874 1.052 ( -0.238 -0.716 0.346) 0.830 1.183 ( 1.637 2.147 1.306) 2.999 1.309 ( 9.824 3.329 2.982) 10.793 1.575 ( -1.670 -1.403 0.453) 2.228 1.858 ( 0.770 8.609 -5.689) 10.348 2.187 ( -0.554 -7.235 3.510) 8.061 2.940 ( -5.616 -8.693 0.595) 10.366 3.124 ( -4.537 -4.349 1.229) 6.404 3.555 ( -5.048 -3.174 0.562) 5.990 3.970 ( -10.413 -7.041 -7.175) 14.474 4.537 ( -3.743 2.146 3.423) 5.507 5.477 ( 4.988 -31.452 24.964) 40.463 7.079 ( -15.092 -10.549 -9.419) 20.682 8.283 ( -1.069 -4.071 0.203) 4.214======================= Grid point 124 (50/85) =======================q-point: (-0.22 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( -2.183 -0.860 0.663) 2.438 1.026 ( -1.880 -0.847 0.048) 2.063 1.253 ( 1.527 3.610 1.723) 4.282 1.508 ( 1.383 -1.737 1.508) 2.684 1.579 ( 5.757 0.988 4.740) 7.522 1.871 ( 0.184 6.511 -4.739) 8.056 2.074 ( -6.443 -8.113 -2.170) 10.585 2.749 ( -6.345 -7.683 -2.025) 10.168 3.015 ( -6.696 -4.140 0.989) 7.934 3.467 ( -3.397 -5.430 1.535) 6.587 3.656 ( -9.134 -7.419 -6.818) 13.600 4.554 ( -4.568 3.126 4.613) 7.206 5.485 ( -1.804 -34.000 17.904) 38.469 6.440 ( -25.637 -21.923 -21.717) 40.119 8.229 ( -1.604 -3.886 0.266) 4.212======================= Grid point 125 (51/85) =======================q-point: (-0.11 0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( -2.067 -0.261 1.490) 2.561 0.991 ( -2.845 -0.326 0.921) 3.008 1.313 ( 0.754 1.960 0.790) 2.244 1.458 ( -2.554 -6.279 0.117) 6.780 1.583 ( -4.824 -6.896 -0.312) 8.421 1.933 ( 4.129 5.186 0.241) 6.633 1.968 ( 1.163 2.246 -0.230) 2.540 2.631 ( -1.743 -3.652 0.071) 4.047 2.893 ( -6.572 -4.092 2.097) 8.021 3.385 ( -3.143 -5.138 0.394) 6.036 3.462 ( -2.900 -5.487 -0.321) 6.215 4.554 ( -5.977 2.756 4.106) 7.758 5.252 ( -11.241 -33.855 1.432) 35.701 5.600 ( -18.593 -29.057 -7.405) 35.282 8.187 ( -0.330 -2.582 0.217) 2.612======================= Grid point 131 (52/85) =======================q-point: (-0.44 -0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( -0.000 1.874 2.863) 3.422 1.034 ( 0.000 -1.476 0.744) 1.652 1.164 ( -0.000 0.557 -0.271) 0.620 1.169 ( -0.000 2.027 1.897) 2.776 1.610 ( 0.000 0.249 -0.346) 0.426 1.844 ( -0.000 9.305 -6.167) 11.163 2.177 ( 0.000 -5.962 6.345) 8.706 3.024 ( 0.000 -7.673 2.388) 8.036 3.173 ( 0.000 -6.279 1.022) 6.362 3.652 ( 0.000 -2.146 -1.469) 2.600 4.161 ( 0.000 -4.809 -3.737) 6.090 4.564 ( 0.000 -2.714 -2.206) 3.498 5.386 ( 0.000 -30.002 31.372) 43.409 7.316 ( 0.000 -6.781 -4.231) 7.993 8.291 ( 0.000 -3.800 -1.059) 3.945======================= Grid point 132 (53/85) =======================q-point: (-0.33 -0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.014 ( -0.640 -1.452 0.029) 1.587 1.038 ( 0.868 -1.452 -0.146) 1.698 1.184 ( 2.080 1.867 0.358) 2.818 1.294 ( 5.207 5.989 6.835) 10.474 1.594 ( -1.454 -0.999 0.025) 1.765 1.857 ( 0.537 8.858 -5.414) 10.395 2.196 ( -1.634 -5.941 4.715) 7.759 2.934 ( -4.212 -9.307 -0.754) 10.243 3.108 ( -0.476 -6.670 -1.794) 6.923 3.579 ( -2.848 -4.647 -1.199) 5.581 3.957 ( -9.152 -8.100 -8.331) 14.791 4.534 ( 4.117 -2.652 -2.871) 5.677 5.519 ( -0.473 -29.103 29.765) 41.631 7.053 ( -12.738 -13.365 -12.210) 22.135 8.247 ( 0.349 -3.872 -0.583) 3.931======================= Grid point 133 (54/85) =======================q-point: (-0.22 -0.44 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( -0.609 -1.789 -0.981) 2.130 1.015 ( 0.388 -2.446 -1.215) 2.759 1.255 ( 3.566 2.915 0.062) 4.606 1.507 ( 1.914 1.379 3.032) 3.842 1.579 ( 2.494 -0.661 4.768) 5.422 1.873 ( 0.071 7.122 -4.304) 8.321 2.084 ( -7.419 -7.623 -2.044) 10.832 2.749 ( -5.850 -7.413 -2.196) 9.696 3.005 ( -0.807 -7.609 -3.201) 8.295 3.482 ( -3.251 -6.163 0.589) 6.993 3.646 ( -8.816 -7.209 -6.608) 13.167 4.549 ( 5.687 -3.179 -3.576) 7.432 5.529 ( -7.509 -30.607 23.099) 39.074 6.385 ( -27.739 -23.232 -20.348) 41.512 8.221 ( -0.513 -2.573 0.532) 2.677======================= Grid point 141 (55/85) =======================q-point: (-0.33 -0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.995 ( 0.000 -3.166 -1.112) 3.355 1.005 ( 0.000 -2.180 -1.467) 2.627 1.177 ( -0.000 1.831 -0.720) 1.968 1.408 ( -0.000 6.859 8.389) 10.836 1.593 ( 0.000 -1.941 0.021) 1.941 1.866 ( -0.000 8.089 -4.348) 9.184 2.212 ( 0.000 -6.675 2.199) 7.027 2.870 ( 0.000 -10.549 -2.056) 10.747 2.995 ( 0.000 -7.476 -6.353) 9.811 3.539 ( 0.000 -6.328 -0.422) 6.342 3.854 ( 0.000 -9.389 -9.475) 13.338 4.383 ( 0.000 -4.714 -7.080) 8.506 5.651 ( 0.000 -27.976 28.850) 40.187 6.879 ( 0.000 -15.944 -15.613) 22.315 8.203 ( 0.000 -3.774 -0.147) 3.777======================= Grid point 142 (56/85) =======================q-point: (-0.22 -0.33 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -0.044 -4.022 -2.549) 4.762 0.955 ( 0.476 -3.951 -2.381) 4.638 1.209 ( 3.666 1.967 -1.386) 4.386 1.542 ( -1.446 -1.146 2.030) 2.743 1.593 ( 2.630 0.179 4.057) 4.838 1.890 ( 0.149 6.792 -2.309) 7.175 2.083 ( -5.597 -8.797 -4.704) 11.439 2.723 ( -2.467 -8.392 -2.575) 9.118 2.855 ( 1.629 -8.408 -7.322) 11.268 3.470 ( -1.862 -7.214 0.665) 7.480 3.611 ( -5.389 -7.888 -7.376) 12.069 4.312 ( 7.815 -5.866 -8.407) 12.890 5.680 ( -6.532 -29.125 23.780) 38.162 6.333 ( -21.425 -22.082 -20.333) 36.879 8.190 ( 2.188 -2.807 -0.551) 3.602======================= Grid point 151 (57/85) =======================q-point: (-0.22 -0.22 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 0.000 -6.841 -3.031) 7.483 0.875 ( 0.000 -5.510 -3.918) 6.761 1.163 ( 0.000 -0.382 -2.483) 2.512 1.540 ( 0.000 -7.318 1.995) 7.585 1.613 ( -0.000 0.510 -0.015) 0.510 1.935 ( -0.000 6.573 0.582) 6.598 1.938 ( 0.000 -11.586 -10.994) 15.972 2.608 ( 0.000 -9.420 -3.344) 9.996 2.699 ( 0.000 -5.350 -6.902) 8.733 3.429 ( 0.000 -7.967 0.809) 8.008 3.479 ( 0.000 -8.145 -7.750) 11.243 4.097 ( 0.000 -5.764 -8.234) 10.051 5.745 ( 0.000 -30.578 20.889) 37.032 6.045 ( 0.000 -23.226 -24.192) 33.537 8.108 ( 0.000 -4.079 -4.184) 5.844======================= Grid point 182 (58/85) =======================q-point: ( 0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -0.000 -0.000 5.046) 5.046 0.937 ( -0.000 -0.000 5.046) 5.046 1.168 ( -0.000 -0.000 0.574) 0.574 1.600 ( 0.000 0.000 -1.278) 1.278 1.600 ( 0.000 0.000 -1.278) 1.278 1.794 ( 0.000 0.000 -9.296) 9.296 2.311 ( -0.000 -0.000 20.309) 20.309 2.738 ( -0.000 -0.000 10.941) 10.941 2.738 ( -0.000 -0.000 10.941) 10.941 3.560 ( -0.000 -0.000 8.686) 8.686 3.560 ( -0.000 -0.000 8.686) 8.686 4.264 ( -0.000 -0.000 7.382) 7.382 6.160 ( -0.000 -0.000 26.616) 26.616 6.160 ( -0.000 -0.000 26.616) 26.616 8.246 ( -0.000 -0.000 4.468) 4.468======================= Grid point 183 (59/85) =======================q-point: ( 0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( 0.094 0.054 3.628) 3.629 0.993 ( 0.113 0.065 3.796) 3.798 1.193 ( 2.415 1.394 -0.980) 2.956 1.548 ( -0.641 -0.370 -4.700) 4.758 1.571 ( 1.766 1.020 -6.245) 6.570 1.719 ( 3.153 1.820 -8.474) 9.223 2.438 ( -9.078 -5.241 17.251) 20.186 2.835 ( -3.436 -1.984 10.385) 11.117 2.960 ( 4.987 2.879 12.753) 13.993 3.587 ( -3.855 -2.226 7.108) 8.387 3.703 ( -0.631 -0.364 9.111) 9.140 4.392 ( 4.889 2.822 6.189) 8.376 6.128 ( -18.608 -10.743 23.712) 31.999 6.572 ( -2.787 -1.609 23.785) 24.002 8.304 ( 0.367 0.212 3.088) 3.117======================= Grid point 184 (60/85) =======================q-point: ( 0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( -0.136 -0.079 2.508) 2.513 1.034 ( 0.130 0.075 2.469) 2.473 1.218 ( 1.827 1.055 -2.615) 3.360 1.490 ( 1.895 1.094 -6.211) 6.586 1.539 ( 4.208 2.429 -8.141) 9.481 1.695 ( 3.829 2.211 -7.314) 8.547 2.429 ( -11.308 -6.528 16.158) 20.774 2.857 ( -6.116 -3.531 9.791) 12.072 3.155 ( 0.219 0.126 9.232) 9.236 3.587 ( -4.121 -2.379 6.361) 7.944 3.751 ( -4.411 -2.547 8.619) 10.011 4.560 ( 4.398 2.539 2.662) 5.733 6.051 ( -17.881 -10.324 25.734) 32.993 6.729 ( -8.394 -4.846 24.336) 26.195 8.307 ( -3.060 -1.767 2.084) 4.103======================= Grid point 185 (61/85) =======================q-point: (-0.44 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( -1.626 -0.939 1.194) 2.225 1.051 ( -0.789 -0.456 1.166) 1.480 1.195 ( -0.012 -0.007 -3.748) 3.748 1.483 ( 3.859 2.228 -4.345) 6.224 1.549 ( 5.920 3.418 -7.036) 9.810 1.696 ( 4.875 2.815 -6.533) 8.624 2.397 ( -11.546 -6.666 15.941) 20.781 2.847 ( -6.700 -3.868 9.723) 12.426 3.171 ( -6.689 -3.862 3.895) 8.651 3.580 ( -4.479 -2.586 6.496) 8.304 3.769 ( -4.428 -2.557 9.124) 10.459 4.554 ( -4.338 -2.505 -4.926) 7.025 6.070 ( -14.116 -8.150 29.299) 33.527 6.850 ( -7.859 -4.537 20.409) 22.336 8.264 ( -4.588 -2.649 4.532) 6.972======================= Grid point 186 (62/85) =======================q-point: (-0.33 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -3.345 -1.931 0.795) 3.943 1.022 ( -3.007 -1.736 0.104) 3.474 1.154 ( 0.137 0.079 -2.279) 2.285 1.530 ( 3.806 2.198 -1.093) 4.529 1.592 ( 5.074 2.930 -4.424) 7.342 1.735 ( 6.505 3.756 -5.567) 9.350 2.337 ( -13.649 -7.880 13.624) 20.833 2.818 ( -7.512 -4.337 8.136) 11.892 3.001 ( -11.923 -6.884 -0.004) 13.768 3.565 ( -5.452 -3.148 7.093) 9.484 3.768 ( -6.168 -3.561 5.834) 9.206 4.319 ( -9.493 -5.481 -6.512) 12.750 6.152 ( -14.298 -8.255 28.418) 32.866 6.831 ( -12.264 -7.081 6.095) 15.417 8.232 ( -5.802 -3.350 6.124) 9.077======================= Grid point 187 (63/85) =======================q-point: (-0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -4.344 -2.508 2.018) 5.407 0.947 ( -4.735 -2.734 0.707) 5.513 1.147 ( 0.312 0.180 0.024) 0.361 1.587 ( 2.063 1.191 0.326) 2.405 1.626 ( 1.466 0.846 -2.294) 2.851 1.821 ( 7.363 4.251 -3.110) 9.053 2.141 ( -18.867 -10.893 7.926) 23.183 2.735 ( -8.911 -5.145 5.096) 11.482 2.777 ( -9.802 -5.659 2.531) 11.598 3.531 ( -6.877 -3.970 7.404) 10.856 3.626 ( -9.476 -5.471 -2.056) 11.133 4.134 ( -6.657 -3.843 3.438) 8.421 6.149 ( -18.578 -10.726 24.632) 32.664 6.460 ( -21.616 -12.480 -12.202) 27.783 8.168 ( -6.955 -4.016 4.679) 9.295======================= Grid point 192 (64/85) =======================q-point: ( 0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -0.000 -0.583 2.980) 3.036 1.034 ( -0.000 0.102 2.469) 2.471 1.176 ( -0.000 0.991 -0.693) 1.209 1.395 ( 0.000 -5.721 -9.654) 11.222 1.530 ( 0.000 4.414 -6.671) 7.999 1.630 ( 0.000 7.648 -9.647) 12.311 2.608 ( 0.000 -14.518 14.315) 20.388 3.023 ( -0.000 -1.478 11.488) 11.582 3.084 ( -0.000 5.668 11.280) 12.624 3.648 ( 0.000 -6.890 6.318) 9.348 3.871 ( -0.000 5.822 9.912) 11.495 4.441 ( -0.000 3.092 4.976) 5.858 6.287 ( 0.000 -32.295 21.435) 38.761 6.944 ( -0.000 11.136 17.315) 20.587 8.340 ( -0.000 -0.254 3.231) 3.241======================= Grid point 193 (65/85) =======================q-point: ( 0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 0.036 -0.961 1.997) 2.216 1.057 ( 0.726 -0.492 1.134) 1.433 1.179 ( 0.745 0.127 -1.349) 1.546 1.273 ( 4.967 -4.366 -8.371) 10.668 1.489 ( 0.076 7.400 -7.807) 10.757 1.602 ( 1.868 8.696 -9.469) 12.991 2.605 ( -2.770 -17.174 13.170) 21.819 3.075 ( -6.430 -1.572 10.100) 12.076 3.253 ( 0.536 0.474 7.515) 7.549 3.655 ( -1.048 -6.033 5.697) 8.364 3.975 ( -7.069 5.127 8.987) 12.531 4.551 ( 2.943 2.139 2.363) 4.338 6.252 ( -0.848 -32.749 23.300) 40.201 7.139 ( -7.894 7.365 13.713) 17.453 8.361 ( -1.560 -1.106 2.873) 3.451======================= Grid point 194 (66/85) =======================q-point: (-0.44 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( -0.541 -1.684 0.818) 1.948 1.072 ( -0.068 -0.544 0.710) 0.897 1.158 ( 0.008 -0.441 -1.998) 2.046 1.280 ( 9.434 -1.250 -4.522) 10.536 1.480 ( 1.726 7.681 -6.567) 10.252 1.605 ( 2.899 9.475 -8.578) 13.106 2.575 ( -3.002 -17.210 13.272) 21.939 3.072 ( -7.714 -1.780 9.373) 12.269 3.266 ( -5.192 -3.951 2.650) 7.042 3.654 ( -1.431 -6.257 5.945) 8.749 4.000 ( -8.745 4.332 7.886) 12.547 4.539 ( -4.211 -1.939 -3.807) 5.999 6.295 ( 2.011 -29.492 25.934) 39.325 7.188 ( -10.580 3.658 8.356) 13.969 8.358 ( -2.489 -1.791 4.131) 5.145======================= Grid point 195 (67/85) =======================q-point: (-0.33 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( -1.988 -2.102 0.761) 2.992 1.055 ( -2.319 -1.107 0.518) 2.621 1.144 ( -0.075 1.354 -0.519) 1.452 1.407 ( 10.969 1.687 -0.873) 11.132 1.508 ( 3.160 5.306 -4.357) 7.558 1.645 ( 4.006 9.315 -6.587) 12.091 2.520 ( -5.809 -16.868 10.740) 20.824 3.035 ( -8.946 -2.495 7.592) 11.995 3.102 ( -10.980 -6.725 -1.069) 12.920 3.649 ( -1.509 -7.971 6.822) 10.600 3.933 ( -10.618 -1.256 -0.165) 10.693 4.377 ( -8.604 -0.025 -0.181) 8.606 6.383 ( 0.770 -28.188 23.322) 36.593 7.039 ( -16.327 -3.209 -2.357) 16.806 8.343 ( -3.736 -2.850 3.197) 5.684======================= Grid point 196 (68/85) =======================q-point: (-0.22 0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( -2.706 -2.351 1.557) 3.908 1.006 ( -3.704 -1.341 0.966) 4.056 1.165 ( -0.031 3.013 0.802) 3.118 1.536 ( 3.491 3.065 -3.251) 5.670 1.581 ( 5.271 3.617 0.083) 6.393 1.733 ( 6.445 6.394 -1.838) 9.263 2.318 ( -12.467 -16.742 2.593) 21.035 2.866 ( -8.546 -8.533 0.817) 12.104 2.949 ( -11.030 -2.369 6.236) 12.891 3.619 ( -3.614 -8.952 4.021) 10.458 3.705 ( -8.920 -5.943 -1.662) 10.846 4.318 ( -9.036 3.790 7.149) 12.130 6.320 ( -6.935 -28.009 5.934) 29.459 6.596 ( -21.684 -15.103 -3.387) 26.642 8.268 ( -5.347 -2.617 0.493) 5.973======================= Grid point 202 (69/85) =======================q-point: ( 0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.997 ( 0.000 -2.814 -3.950) 4.850 1.066 ( -0.000 -1.250 1.955) 2.321 1.158 ( 0.000 -0.624 -2.004) 2.099 1.167 ( 0.000 -0.010 -0.618) 0.619 1.460 ( -0.000 9.070 -8.046) 12.124 1.559 ( -0.000 11.497 -9.791) 15.102 2.604 ( 0.000 -20.905 12.567) 24.392 3.194 ( -0.000 -5.013 7.124) 8.711 3.326 ( -0.000 -2.013 5.284) 5.654 3.682 ( -0.000 -3.835 4.601) 5.989 4.164 ( -0.000 3.738 5.423) 6.587 4.582 ( -0.000 1.809 2.243) 2.882 6.234 ( 0.000 -35.496 24.957) 43.391 7.359 ( -0.000 3.672 6.402) 7.380 8.391 ( -0.000 -1.573 1.892) 2.461======================= Grid point 203 (70/85) =======================q-point: (-0.44 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 5.072 -0.057 -0.233) 5.077 1.073 ( -0.232 -1.607 1.493) 2.206 1.144 ( -0.152 0.166 -0.387) 0.448 1.172 ( 1.981 0.485 -0.757) 2.175 1.455 ( 0.537 9.743 -6.957) 11.984 1.561 ( 1.602 12.208 -8.655) 15.050 2.582 ( -0.037 -20.663 13.339) 24.594 3.199 ( -2.431 -6.244 5.209) 8.487 3.321 ( -3.061 -4.875 2.098) 6.127 3.690 ( -1.427 -4.302 4.191) 6.174 4.183 ( -4.938 0.326 0.466) 4.970 4.574 ( -3.774 0.039 -0.369) 3.792 6.283 ( 3.232 -32.971 26.969) 42.718 7.374 ( -5.812 -0.773 0.625) 5.896 8.389 ( -0.119 -2.966 1.395) 3.279======================= Grid point 204 (71/85) =======================q-point: (-0.33 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( -0.849 -1.510 0.826) 1.920 1.077 ( -0.706 -1.273 0.871) 1.697 1.157 ( 0.758 2.000 0.566) 2.213 1.279 ( 9.884 3.984 2.561) 10.961 1.474 ( 1.373 8.638 -5.272) 10.213 1.605 ( 2.874 10.961 -6.058) 12.849 2.543 ( -3.013 -19.581 10.286) 22.322 3.113 ( -6.159 -9.913 0.098) 11.670 3.219 ( -6.312 -3.880 1.423) 7.545 3.674 ( -1.544 -7.297 5.280) 9.138 3.998 ( -9.891 -5.996 -7.334) 13.696 4.534 ( -4.153 2.829 3.131) 5.921 6.361 ( 1.458 -31.325 22.623) 38.668 7.155 ( -14.029 -8.871 -7.187) 18.087 8.362 ( -1.001 -4.308 0.254) 4.430======================= Grid point 205 (72/85) =======================q-point: (-0.22 0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( -1.620 -1.913 0.615) 2.581 1.048 ( -2.031 -1.272 0.467) 2.442 1.202 ( 0.832 3.666 0.684) 3.821 1.486 ( 3.454 5.604 -2.035) 6.890 1.540 ( 6.249 6.777 0.547) 9.235 1.692 ( 4.920 7.040 -0.658) 8.614 2.342 ( -10.505 -18.650 0.240) 21.406 2.896 ( -6.963 -11.064 -0.078) 13.072 3.115 ( -6.772 -4.388 2.307) 8.392 3.626 ( -3.717 -8.248 1.180) 9.124 3.729 ( -6.033 -8.923 -0.913) 10.810 4.549 ( -4.617 3.723 4.128) 7.226 6.227 ( -11.035 -27.706 0.260) 29.823 6.673 ( -16.793 -24.897 -1.211) 30.056 8.293 ( -2.734 -3.660 -0.795) 4.638======================= Grid point 212 (73/85) =======================q-point: (-0.44 -0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( -0.000 2.667 3.773) 4.621 1.076 ( 0.000 -1.964 1.156) 2.278 1.152 ( 0.000 0.169 -0.719) 0.739 1.153 ( -0.000 1.666 0.886) 1.887 1.462 ( -0.000 10.518 -5.861) 12.041 1.559 ( -0.000 12.991 -7.502) 15.002 2.573 ( 0.000 -20.231 14.309) 24.780 3.198 ( 0.000 -8.066 2.517) 8.449 3.306 ( 0.000 -6.904 -0.204) 6.907 3.711 ( 0.000 -4.662 3.463) 5.807 4.185 ( 0.000 -3.148 -4.475) 5.471 4.572 ( 0.000 -2.045 -3.180) 3.781 6.327 ( 0.000 -30.603 28.719) 41.969 7.372 ( 0.000 -4.967 -4.624) 6.786 8.366 ( 0.000 -4.500 0.849) 4.579======================= Grid point 213 (74/85) =======================q-point: (-0.33 -0.44 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.042 ( -0.267 -1.395 0.440) 1.487 1.071 ( 0.342 -2.189 0.303) 2.236 1.156 ( 1.529 1.319 -0.349) 2.050 1.266 ( 5.203 6.699 6.478) 10.673 1.488 ( -0.052 9.573 -4.011) 10.380 1.602 ( 1.606 11.731 -4.943) 12.831 2.547 ( -3.023 -19.309 10.534) 22.202 3.100 ( -4.817 -10.465 -1.105) 11.573 3.215 ( -0.590 -7.438 -2.339) 7.820 3.697 ( -1.471 -7.230 4.633) 8.712 3.987 ( -8.900 -6.878 -8.480) 14.086 4.535 ( 4.125 -2.010 -3.635) 5.855 6.397 ( -2.289 -28.633 24.405) 37.692 7.141 ( -10.267 -11.855 -10.609) 18.934 8.336 ( -0.308 -5.213 1.197) 5.358======================= Grid point 222 (75/85) =======================q-point: (-0.33 -0.33 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -2.252 -0.814) 2.395 1.042 ( 0.000 -3.232 -0.616) 3.290 1.142 ( -0.000 1.043 -0.788) 1.307 1.383 ( -0.000 7.717 7.958) 11.085 1.532 ( -0.000 7.472 -1.438) 7.609 1.641 ( -0.000 11.601 -3.148) 12.020 2.524 ( 0.000 -19.237 6.740) 20.384 3.035 ( 0.000 -10.861 -2.608) 11.170 3.075 ( 0.000 -10.125 -5.905) 11.721 3.700 ( 0.000 -8.974 5.300) 10.423 3.891 ( 0.000 -7.954 -9.889) 12.691 4.379 ( 0.000 -4.749 -6.937) 8.406 6.479 ( 0.000 -26.778 22.715) 35.115 6.960 ( 0.000 -14.253 -15.767) 21.254 8.308 ( 0.000 -6.182 1.709) 6.414======================= Grid point 273 (76/85) =======================q-point: ( 0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( -0.000 -0.000 2.067) 2.067 1.061 ( -0.000 -0.000 2.067) 2.067 1.163 ( 0.000 0.000 -0.004) 0.004 1.362 ( 0.000 0.000 -10.126) 10.126 1.362 ( 0.000 0.000 -10.126) 10.126 1.411 ( 0.000 0.000 -11.266) 11.266 2.936 ( -0.000 -0.000 12.759) 12.759 3.157 ( -0.000 -0.000 10.271) 10.271 3.157 ( -0.000 -0.000 10.271) 10.271 3.870 ( -0.000 -0.000 8.116) 8.116 3.870 ( -0.000 -0.000 8.116) 8.116 4.463 ( -0.000 -0.000 4.327) 4.327 6.917 ( -0.000 -0.000 15.211) 15.211 6.917 ( -0.000 -0.000 15.211) 15.211 8.376 ( -0.000 -0.000 2.698) 2.698======================= Grid point 274 (77/85) =======================q-point: ( 0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( 0.111 0.064 -0.082) 0.152 1.084 ( 0.037 0.022 1.616) 1.617 1.167 ( 0.177 0.102 -0.339) 0.396 1.235 ( 1.410 0.814 -9.484) 9.623 1.251 ( 2.425 1.400 -8.410) 8.864 1.368 ( 5.932 3.425 -10.896) 12.870 2.970 ( -7.789 -4.497 11.040) 14.240 3.215 ( -4.293 -2.478 8.932) 10.216 3.318 ( 1.884 1.088 6.108) 6.484 3.852 ( -5.231 -3.020 7.654) 9.750 4.010 ( -0.977 -0.564 7.038) 7.128 4.544 ( 2.290 1.322 2.372) 3.552 6.864 ( -11.304 -6.526 16.569) 21.092 7.184 ( 1.023 0.591 9.763) 9.834 8.403 ( -0.382 -0.220 2.400) 2.440======================= Grid point 275 (78/85) =======================q-point: (-0.44 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.077 ( 0.709 0.409 -0.142) 0.831 1.089 ( -1.211 -0.699 0.675) 1.553 1.149 ( -0.809 -0.467 -1.094) 1.439 1.226 ( 6.793 3.922 -5.549) 9.609 1.260 ( 6.215 3.588 -4.884) 8.681 1.370 ( 7.083 4.089 -9.789) 12.756 2.937 ( -8.652 -4.995 10.345) 14.382 3.213 ( -5.999 -3.463 7.676) 10.340 3.343 ( -4.081 -2.356 1.488) 4.941 3.857 ( -4.346 -2.509 8.771) 10.105 4.035 ( -3.603 -2.080 4.746) 6.312 4.529 ( -3.984 -2.300 -2.782) 5.376 6.889 ( -8.200 -4.734 19.012) 21.239 7.225 ( -4.898 -2.828 3.069) 6.435 8.423 ( -0.944 -0.545 2.823) 3.027======================= Grid point 276 (79/85) =======================q-point: (-0.33 0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( -1.910 -1.102 0.339) 2.231 1.080 ( -1.541 -0.890 0.956) 2.020 1.127 ( -0.033 -0.019 -0.240) 0.243 1.326 ( 7.812 4.510 -5.298) 10.461 1.370 ( 8.653 4.996 -1.718) 10.138 1.438 ( 9.376 5.413 -3.818) 11.480 2.842 ( -11.971 -6.911 4.673) 14.591 3.158 ( -7.640 -4.411 5.264) 10.273 3.213 ( -8.977 -5.183 0.786) 10.396 3.884 ( -4.819 -2.782 10.054) 11.491 3.935 ( -7.592 -4.383 -4.381) 9.800 4.404 ( -5.311 -3.066 2.219) 6.522 6.960 ( -8.604 -4.968 18.356) 20.872 7.028 ( -12.958 -7.481 -8.379) 17.149 8.409 ( -3.253 -1.878 0.573) 3.799======================= Grid point 283 (80/85) =======================q-point: ( 0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( 0.000 -3.215 -5.537) 6.403 1.101 ( -0.000 0.943 0.663) 1.152 1.145 ( 0.000 -0.056 -1.269) 1.270 1.161 ( 0.000 0.176 -1.782) 1.791 1.199 ( -0.000 6.237 -7.178) 9.509 1.254 ( -0.000 8.945 -9.508) 13.054 3.048 ( 0.000 -12.424 8.979) 15.329 3.339 ( -0.000 -2.615 5.482) 6.074 3.373 ( -0.000 1.852 4.183) 4.574 3.893 ( 0.000 -10.295 7.303) 12.622 4.142 ( -0.000 5.119 3.794) 6.371 4.577 ( -0.000 1.548 2.347) 2.811 6.960 ( 0.000 -19.680 14.797) 24.623 7.335 ( -0.000 6.456 4.656) 7.960 8.427 ( -0.000 -0.276 1.627) 1.650======================= Grid point 284 (81/85) =======================q-point: (-0.44 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( 6.400 0.468 -0.527) 6.439 1.111 ( -0.776 0.272 0.578) 1.005 1.135 ( 0.676 1.376 -1.528) 2.165 1.147 ( 0.763 1.011 -1.877) 2.264 1.200 ( 1.833 6.417 -4.613) 8.113 1.260 ( 3.068 10.412 -6.825) 12.822 3.026 ( -2.149 -12.854 8.034) 15.310 3.339 ( -3.063 -3.334 3.781) 5.899 3.385 ( -2.946 -2.087 0.397) 3.632 3.902 ( 0.552 -9.868 7.934) 12.674 4.156 ( -4.687 2.042 -1.059) 5.221 4.568 ( -3.786 -0.236 -0.132) 3.795 6.987 ( 1.174 -18.417 14.998) 23.781 7.354 ( -5.797 2.506 -0.973) 6.390 8.442 ( 0.260 -1.155 1.177) 1.670======================= Grid point 285 (82/85) =======================q-point: (-0.33 0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 365Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( -0.160 -0.437 -0.109) 0.478 1.108 ( -1.276 -0.723 0.710) 1.630 1.133 ( 0.192 1.165 0.070) 1.183 1.209 ( 5.885 6.815 -3.311) 9.594 1.264 ( 7.409 5.442 -0.484) 9.206 1.377 ( 6.731 10.288 -0.677) 12.313 2.914 ( -7.985 -12.887 0.563) 15.171 3.260 ( -6.298 -6.730 0.109) 9.218 3.299 ( -4.766 -3.569 2.267) 6.371 3.892 ( -3.095 -8.451 0.597) 9.020 4.020 ( -5.273 -5.138 0.257) 7.367 4.526 ( -3.788 1.731 2.991) 5.127 6.942 ( -6.711 -16.961 -0.175) 18.241 7.217 ( -7.732 -4.630 2.394) 9.325 8.422 ( -1.800 -2.638 -0.550) 3.240======================= Grid point 293 (83/85) =======================q-point: (-0.44 -0.44 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( -0.000 4.067 4.839) 6.322 1.116 ( 0.000 0.762 -1.486) 1.670 1.128 ( -0.000 1.264 -0.489) 1.356 1.136 ( -0.000 0.968 -0.339) 1.026 1.212 ( -0.000 8.024 -2.408) 8.378 1.259 ( -0.000 11.781 -4.739) 12.699 3.021 ( 0.000 -13.531 7.056) 15.260 3.339 ( 0.000 -5.877 0.589) 5.906 3.382 ( 0.000 -3.970 -1.550) 4.262 3.914 ( 0.000 -9.114 8.231) 12.281 4.156 ( 0.000 -1.064 -5.713) 5.812 4.566 ( 0.000 -2.247 -3.011) 3.757 7.007 ( 0.000 -17.167 14.825) 22.682 7.358 ( 0.000 -1.489 -6.500) 6.668 8.440 ( 0.000 -1.990 1.153) 2.300======================= Grid point 364 (84/85) =======================q-point: ( 0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 85Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( 0.000 0.000 -6.547) 6.547 0.966 ( 0.000 0.000 -6.547) 6.547 1.056 ( 0.000 0.000 -6.519) 6.519 1.147 ( -0.000 -0.000 0.124) 0.124 1.147 ( -0.000 -0.000 0.124) 0.124 1.173 ( -0.000 -0.000 0.310) 0.310 3.215 ( -0.000 -0.000 3.242) 3.242 3.411 ( -0.000 -0.000 3.511) 3.511 3.411 ( -0.000 -0.000 3.511) 3.511 4.102 ( -0.000 -0.000 3.784) 3.784 4.102 ( -0.000 -0.000 3.784) 3.784 4.599 ( -0.000 -0.000 2.544) 2.544 7.284 ( -0.000 -0.000 5.114) 5.114 7.284 ( -0.000 -0.000 5.114) 5.114 8.444 ( -0.000 -0.000 0.996) 0.996======================= Grid point 365 (85/85) =======================q-point: (-0.44 0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.87e-04 0.00e+00 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.961 ( 4.449 2.569 -4.214) 6.644 0.964 ( 5.766 3.329 -0.204) 6.661 1.058 ( 5.224 3.016 -2.242) 6.436 1.146 ( 0.028 0.016 0.526) 0.527 1.148 ( -0.356 -0.206 -0.301) 0.510 1.172 ( -0.135 -0.078 0.027) 0.158 3.197 ( -4.217 -2.435 1.155) 5.005 3.411 ( -2.780 -1.605 1.619) 3.595 3.426 ( -1.737 -1.003 0.615) 2.098 4.107 ( -1.432 -0.827 5.180) 5.437 4.112 ( -3.338 -1.927 -2.672) 4.689 4.593 ( -2.610 -1.507 0.921) 3.151 7.296 ( -1.521 -0.878 6.765) 6.989 7.297 ( -4.371 -2.524 -3.287) 6.024 8.456 ( 0.266 0.154 0.247) 0.394=================== 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 3/10935 10.0 11.551 11.551 13.075 0.000 -0.000 0.000 3/10935 20.0 3.593 3.593 3.814 0.000 -0.000 0.000 3/10935 30.0 2.178 2.178 2.275 0.000 -0.000 0.000 3/10935 40.0 1.672 1.672 1.750 0.000 -0.000 0.000 3/10935 50.0 1.443 1.443 1.533 0.000 -0.000 0.000 3/10935 60.0 1.314 1.314 1.424 0.000 -0.000 0.000 3/10935 70.0 1.226 1.226 1.353 0.000 -0.000 0.000 3/10935 80.0 1.153 1.153 1.293 0.000 -0.000 0.000 3/10935 90.0 1.089 1.089 1.236 0.000 -0.000 0.000 3/10935 100.0 1.029 1.029 1.181 0.000 -0.000 0.000 3/10935 110.0 0.974 0.974 1.127 0.000 -0.000 0.000 3/10935 120.0 0.923 0.923 1.075 0.000 -0.000 0.000 3/10935 130.0 0.876 0.876 1.025 0.000 -0.000 0.000 3/10935 140.0 0.832 0.832 0.978 0.000 -0.000 0.000 3/10935 150.0 0.792 0.792 0.934 0.000 -0.000 0.000 3/10935 160.0 0.754 0.754 0.893 0.000 -0.000 0.000 3/10935 170.0 0.720 0.720 0.854 0.000 -0.000 0.000 3/10935 180.0 0.688 0.688 0.818 0.000 -0.000 0.000 3/10935 190.0 0.659 0.659 0.784 0.000 -0.000 0.000 3/10935 200.0 0.631 0.631 0.753 0.000 -0.000 0.000 3/10935 210.0 0.606 0.606 0.724 0.000 -0.000 0.000 3/10935 220.0 0.582 0.582 0.697 0.000 -0.000 0.000 3/10935 230.0 0.560 0.560 0.671 0.000 -0.000 0.000 3/10935 240.0 0.540 0.540 0.647 0.000 -0.000 0.000 3/10935 250.0 0.521 0.521 0.625 0.000 -0.000 0.000 3/10935 260.0 0.503 0.503 0.604 0.000 -0.000 0.000 3/10935 270.0 0.486 0.486 0.584 0.000 -0.000 0.000 3/10935 280.0 0.471 0.471 0.566 0.000 -0.000 0.000 3/10935 290.0 0.456 0.456 0.548 0.000 -0.000 0.000 3/10935 300.0 0.442 0.442 0.532 0.000 -0.000 0.000 3/10935 310.0 0.429 0.429 0.516 0.000 -0.000 0.000 3/10935 320.0 0.416 0.416 0.501 0.000 -0.000 0.000 3/10935 330.0 0.405 0.405 0.488 0.000 -0.000 0.000 3/10935 340.0 0.394 0.394 0.474 0.000 -0.000 0.000 3/10935 350.0 0.383 0.383 0.462 0.000 -0.000 0.000 3/10935 360.0 0.373 0.373 0.450 0.000 -0.000 0.000 3/10935 370.0 0.364 0.364 0.439 0.000 -0.000 0.000 3/10935 380.0 0.355 0.355 0.428 0.000 -0.000 0.000 3/10935 390.0 0.346 0.346 0.417 0.000 -0.000 0.000 3/10935 400.0 0.338 0.338 0.408 0.000 -0.000 0.000 3/10935 410.0 0.330 0.330 0.398 0.000 -0.000 0.000 3/10935 420.0 0.322 0.322 0.389 0.000 -0.000 0.000 3/10935 430.0 0.315 0.315 0.381 0.000 -0.000 0.000 3/10935 440.0 0.308 0.308 0.372 0.000 -0.000 0.000 3/10935 450.0 0.302 0.302 0.365 0.000 -0.000 0.000 3/10935 460.0 0.296 0.296 0.357 0.000 -0.000 0.000 3/10935 470.0 0.289 0.289 0.350 0.000 -0.000 0.000 3/10935 480.0 0.284 0.284 0.343 0.000 -0.000 0.000 3/10935 490.0 0.278 0.278 0.336 0.000 -0.000 0.000 3/10935 500.0 0.273 0.273 0.330 0.000 -0.000 0.000 3/10935 510.0 0.268 0.268 0.323 0.000 -0.000 0.000 3/10935 520.0 0.263 0.263 0.317 0.000 -0.000 0.000 3/10935 530.0 0.258 0.258 0.312 0.000 -0.000 0.000 3/10935 540.0 0.253 0.253 0.306 0.000 -0.000 0.000 3/10935 550.0 0.249 0.249 0.301 0.000 -0.000 0.000 3/10935 560.0 0.244 0.244 0.296 0.000 -0.000 0.000 3/10935 570.0 0.240 0.240 0.290 0.000 -0.000 0.000 3/10935 580.0 0.236 0.236 0.286 0.000 -0.000 0.000 3/10935 590.0 0.232 0.232 0.281 0.000 -0.000 0.000 3/10935 600.0 0.228 0.228 0.276 0.000 -0.000 0.000 3/10935 610.0 0.225 0.225 0.272 0.000 -0.000 0.000 3/10935 620.0 0.221 0.221 0.268 0.000 -0.000 0.000 3/10935 630.0 0.218 0.218 0.264 0.000 -0.000 0.000 3/10935 640.0 0.215 0.215 0.260 0.000 -0.000 0.000 3/10935 650.0 0.211 0.211 0.256 0.000 -0.000 0.000 3/10935 660.0 0.208 0.208 0.252 0.000 -0.000 0.000 3/10935 670.0 0.205 0.205 0.248 0.000 -0.000 0.000 3/10935 680.0 0.202 0.202 0.245 0.000 -0.000 0.000 3/10935 690.0 0.199 0.199 0.241 0.000 -0.000 0.000 3/10935 700.0 0.196 0.196 0.238 0.000 -0.000 0.000 3/10935 710.0 0.194 0.194 0.235 0.000 -0.000 0.000 3/10935 720.0 0.191 0.191 0.231 0.000 -0.000 0.000 3/10935 730.0 0.189 0.189 0.228 0.000 -0.000 0.000 3/10935 740.0 0.186 0.186 0.225 0.000 -0.000 0.000 3/10935 750.0 0.184 0.184 0.222 0.000 -0.000 0.000 3/10935 760.0 0.181 0.181 0.219 0.000 -0.000 0.000 3/10935 770.0 0.179 0.179 0.217 0.000 -0.000 0.000 3/10935 780.0 0.177 0.177 0.214 0.000 -0.000 0.000 3/10935 790.0 0.174 0.174 0.211 0.000 -0.000 0.000 3/10935 800.0 0.172 0.172 0.209 0.000 -0.000 0.000 3/10935 810.0 0.170 0.170 0.206 0.000 -0.000 0.000 3/10935 820.0 0.168 0.168 0.204 0.000 -0.000 0.000 3/10935 830.0 0.166 0.166 0.201 0.000 -0.000 0.000 3/10935 840.0 0.164 0.164 0.199 0.000 -0.000 0.000 3/10935 850.0 0.162 0.162 0.197 0.000 -0.000 0.000 3/10935 860.0 0.160 0.160 0.194 0.000 -0.000 0.000 3/10935 870.0 0.159 0.159 0.192 0.000 -0.000 0.000 3/10935 880.0 0.157 0.157 0.190 0.000 -0.000 0.000 3/10935 890.0 0.155 0.155 0.188 0.000 -0.000 0.000 3/10935 900.0 0.153 0.153 0.186 0.000 -0.000 0.000 3/10935 910.0 0.152 0.152 0.184 0.000 -0.000 0.000 3/10935 920.0 0.150 0.150 0.182 0.000 -0.000 0.000 3/10935 930.0 0.149 0.149 0.180 0.000 -0.000 0.000 3/10935 940.0 0.147 0.147 0.178 0.000 -0.000 0.000 3/10935 950.0 0.145 0.145 0.176 0.000 -0.000 0.000 3/10935 960.0 0.144 0.144 0.174 0.000 -0.000 0.000 3/10935 970.0 0.142 0.142 0.173 0.000 -0.000 0.000 3/10935 980.0 0.141 0.141 0.171 0.000 -0.000 0.000 3/10935 990.0 0.140 0.140 0.169 0.000 -0.000 0.000 3/10935 1000.0 0.138 0.138 0.167 0.000 -0.000 0.000 3/10935Thermal conductivity related properties were written into "kappa-m999.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 05:16:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ 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