# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/230358c6-9293-4ea3-bdd6-cdddbc115bb3/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 CsAcTe2 / Fm-3m (225) / materials id 867341](https://mdr.nims.go.jp/datasets/13411530-d56a-436b-9867-55c5a22fcd71) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-09 04:25:34]-------------------------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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)Number of symmetry operations in supercell: 1536------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.154619425000000 4.154619425000000 b 4.154619425000000 0.000000000000000 4.154619425000000 c 4.154619425000000 4.154619425000000 0.000000000000000Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *2 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 *3 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 4 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.309238850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.309238850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.309238850000000Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 3 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 *5 Ac 0.50000000000000 0.00000000000000 0.00000000000000 227.000 > 2 6 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 > 2 7 Ac 0.00000000000000 0.00000000000000 0.50000000000000 227.000 > 2 8 Ac 0.00000000000000 0.50000000000000 0.00000000000000 227.000 > 2 *9 Te 0.25000000000000 0.75000000000000 0.75000000000000 127.600 > 3 10 Te 0.25000000000000 0.25000000000000 0.75000000000000 127.600 > 4 11 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 > 3 12 Te 0.25000000000000 0.75000000000000 0.25000000000000 127.600 > 4 13 Te 0.75000000000000 0.75000000000000 0.25000000000000 127.600 > 3 14 Te 0.75000000000000 0.25000000000000 0.25000000000000 127.600 > 4 15 Te 0.75000000000000 0.25000000000000 0.75000000000000 127.600 > 3 16 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 16.618477700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.618477700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.618477700000000Atomic positions (fractional): *1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 *33 Ac 0.25000000000000 0.00000000000000 0.00000000000000 227.000 > 2 34 Ac 0.75000000000000 0.00000000000000 0.00000000000000 227.000 > 2 35 Ac 0.25000000000000 0.50000000000000 0.00000000000000 227.000 > 2 36 Ac 0.75000000000000 0.50000000000000 0.00000000000000 227.000 > 2 37 Ac 0.25000000000000 0.00000000000000 0.50000000000000 227.000 > 2 38 Ac 0.75000000000000 0.00000000000000 0.50000000000000 227.000 > 2 39 Ac 0.25000000000000 0.50000000000000 0.50000000000000 227.000 > 2 40 Ac 0.75000000000000 0.50000000000000 0.50000000000000 227.000 > 2 41 Ac 0.25000000000000 0.25000000000000 0.25000000000000 227.000 > 2 42 Ac 0.75000000000000 0.25000000000000 0.25000000000000 227.000 > 2 43 Ac 0.25000000000000 0.75000000000000 0.25000000000000 227.000 > 2 44 Ac 0.75000000000000 0.75000000000000 0.25000000000000 227.000 > 2 45 Ac 0.25000000000000 0.25000000000000 0.75000000000000 227.000 > 2 46 Ac 0.75000000000000 0.25000000000000 0.75000000000000 227.000 > 2 47 Ac 0.25000000000000 0.75000000000000 0.75000000000000 227.000 > 2 48 Ac 0.75000000000000 0.75000000000000 0.75000000000000 227.000 > 2 49 Ac 0.00000000000000 0.00000000000000 0.25000000000000 227.000 > 2 50 Ac 0.50000000000000 0.00000000000000 0.25000000000000 227.000 > 2 51 Ac 0.00000000000000 0.50000000000000 0.25000000000000 227.000 > 2 52 Ac 0.50000000000000 0.50000000000000 0.25000000000000 227.000 > 2 53 Ac 0.00000000000000 0.00000000000000 0.75000000000000 227.000 > 2 54 Ac 0.50000000000000 0.00000000000000 0.75000000000000 227.000 > 2 55 Ac 0.00000000000000 0.50000000000000 0.75000000000000 227.000 > 2 56 Ac 0.50000000000000 0.50000000000000 0.75000000000000 227.000 > 2 57 Ac 0.00000000000000 0.25000000000000 0.00000000000000 227.000 > 2 58 Ac 0.50000000000000 0.25000000000000 0.00000000000000 227.000 > 2 59 Ac 0.00000000000000 0.75000000000000 0.00000000000000 227.000 > 2 60 Ac 0.50000000000000 0.75000000000000 0.00000000000000 227.000 > 2 61 Ac 0.00000000000000 0.25000000000000 0.50000000000000 227.000 > 2 62 Ac 0.50000000000000 0.25000000000000 0.50000000000000 227.000 > 2 63 Ac 0.00000000000000 0.75000000000000 0.50000000000000 227.000 > 2 64 Ac 0.50000000000000 0.75000000000000 0.50000000000000 227.000 > 2 *65 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 3 66 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 3 67 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 3 68 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 3 69 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 3 70 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 3 71 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 3 72 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 3 73 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 4 74 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 4 75 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 4 76 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 4 77 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 4 78 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 4 79 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 4 80 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 4 81 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 3 82 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 3 83 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 3 84 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 3 85 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 3 86 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 3 87 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 3 88 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 3 89 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 4 90 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 4 91 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 4 92 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 4 93 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 4 94 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 4 95 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 4 96 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 4 97 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 3 98 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 3 99 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 3 100 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 3 101 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 3 102 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 3 103 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 3 104 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 3 105 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 4 106 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 4 107 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 4 108 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 4 109 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 4 110 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 4 111 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 4 112 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 4 113 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 3 114 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 3 115 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 3 116 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 3 117 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 3 118 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 3 119 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 3 120 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 3 121 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 4 122 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 4 123 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 4 124 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 4 125 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 4 126 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 4 127 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 4 128 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210-------------------------- Born effective charges -------------------------- 1 Cs 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 2 Ac 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 3 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 4 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622----------------------------------------------------------------------------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: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 89Number of blocks in projector: 89Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 59Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 30Use standard eigh solver.Tree of FC basis block matrices:- (89, 86), data: False|-- (30, 30), data: True|-- (59, 56), data: True-----Solver_atoms: 1 -- 128 / 128Time (Solver_compr_matrix_reshape): 0.003Solver_block: 80 / 80 - Time: 0.032Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.036--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384Permutation basis: 3072/3072Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 89Number of blocks in projector: 89Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 59Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 30Use standard eigh solver.Tree of FC basis block matrices:- (89, 86), data: False|-- (30, 30), data: True|-- (59, 56), 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 2026-01-09 04:25:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:25:39]-------------------------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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.154619425000000 4.154619425000000 b 4.154619425000000 0.000000000000000 4.154619425000000 c 4.154619425000000 4.154619425000000 0.000000000000000Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 3 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 4 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 16.618477700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.618477700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.618477700000000Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 33 Ac 0.25000000000000 0.00000000000000 0.00000000000000 227.000 > 33 34 Ac 0.75000000000000 0.00000000000000 0.00000000000000 227.000 > 33 35 Ac 0.25000000000000 0.50000000000000 0.00000000000000 227.000 > 33 36 Ac 0.75000000000000 0.50000000000000 0.00000000000000 227.000 > 33 37 Ac 0.25000000000000 0.00000000000000 0.50000000000000 227.000 > 33 38 Ac 0.75000000000000 0.00000000000000 0.50000000000000 227.000 > 33 39 Ac 0.25000000000000 0.50000000000000 0.50000000000000 227.000 > 33 40 Ac 0.75000000000000 0.50000000000000 0.50000000000000 227.000 > 33 41 Ac 0.25000000000000 0.25000000000000 0.25000000000000 227.000 > 33 42 Ac 0.75000000000000 0.25000000000000 0.25000000000000 227.000 > 33 43 Ac 0.25000000000000 0.75000000000000 0.25000000000000 227.000 > 33 44 Ac 0.75000000000000 0.75000000000000 0.25000000000000 227.000 > 33 45 Ac 0.25000000000000 0.25000000000000 0.75000000000000 227.000 > 33 46 Ac 0.75000000000000 0.25000000000000 0.75000000000000 227.000 > 33 47 Ac 0.25000000000000 0.75000000000000 0.75000000000000 227.000 > 33 48 Ac 0.75000000000000 0.75000000000000 0.75000000000000 227.000 > 33 49 Ac 0.00000000000000 0.00000000000000 0.25000000000000 227.000 > 33 50 Ac 0.50000000000000 0.00000000000000 0.25000000000000 227.000 > 33 51 Ac 0.00000000000000 0.50000000000000 0.25000000000000 227.000 > 33 52 Ac 0.50000000000000 0.50000000000000 0.25000000000000 227.000 > 33 53 Ac 0.00000000000000 0.00000000000000 0.75000000000000 227.000 > 33 54 Ac 0.50000000000000 0.00000000000000 0.75000000000000 227.000 > 33 55 Ac 0.00000000000000 0.50000000000000 0.75000000000000 227.000 > 33 56 Ac 0.50000000000000 0.50000000000000 0.75000000000000 227.000 > 33 57 Ac 0.00000000000000 0.25000000000000 0.00000000000000 227.000 > 33 58 Ac 0.50000000000000 0.25000000000000 0.00000000000000 227.000 > 33 59 Ac 0.00000000000000 0.75000000000000 0.00000000000000 227.000 > 33 60 Ac 0.50000000000000 0.75000000000000 0.00000000000000 227.000 > 33 61 Ac 0.00000000000000 0.25000000000000 0.50000000000000 227.000 > 33 62 Ac 0.50000000000000 0.25000000000000 0.50000000000000 227.000 > 33 63 Ac 0.00000000000000 0.75000000000000 0.50000000000000 227.000 > 33 64 Ac 0.50000000000000 0.75000000000000 0.50000000000000 227.000 > 33 65 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 65 66 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 65 67 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 65 68 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 65 69 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 65 70 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 65 71 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 65 72 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 65 73 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 73 74 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 73 75 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 73 76 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 73 77 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 73 78 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 73 79 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 73 80 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 73 81 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 65 82 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 65 83 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 65 84 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 65 85 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 65 86 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 65 87 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 65 88 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 65 89 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 73 90 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 73 91 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 73 92 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 73 93 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 73 94 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 73 95 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 73 96 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 73 97 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 65 98 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 65 99 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 65 100 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 65 101 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 65 102 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 65 103 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 65 104 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 65 105 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 73 106 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 73 107 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 73 108 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 73 109 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 73 110 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 73 111 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 73 112 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 73 113 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 65 114 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 65 115 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 65 116 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 65 117 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 65 118 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 65 119 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 65 120 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 65 121 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 73 122 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 73 123 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 73 124 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 73 125 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 73 126 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 73 127 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 73 128 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210-------------------------- Born effective charges -------------------------- 1 Cs 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 2 Ac 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 3 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 4 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622----------------------------------------------------------------------------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]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-09 04:25:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-09 04:25:42]-------------------------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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: Fm-3m (225)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 4.154619425000000 4.154619425000000 b 4.154619425000000 0.000000000000000 4.154619425000000 c 4.154619425000000 4.154619425000000 0.000000000000000Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 2 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 3 Te 0.25000000000000 0.25000000000000 0.25000000000000 127.600 4 Te 0.75000000000000 0.75000000000000 0.75000000000000 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 16.618477700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.618477700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.618477700000000Atomic positions (fractional): 1 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 1 4 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 1 5 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 1 6 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 1 7 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 8 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 1 9 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 1 10 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 1 11 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 1 12 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 1 13 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 1 14 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 1 15 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 1 16 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 1 17 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 1 18 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 1 19 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 1 20 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 1 21 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 1 22 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 1 23 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 1 24 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 1 25 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 > 1 26 Cs 0.75000000000000 0.25000000000000 0.00000000000000 132.905 > 1 27 Cs 0.25000000000000 0.75000000000000 0.00000000000000 132.905 > 1 28 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 > 1 29 Cs 0.25000000000000 0.25000000000000 0.50000000000000 132.905 > 1 30 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 > 1 31 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 > 1 32 Cs 0.75000000000000 0.75000000000000 0.50000000000000 132.905 > 1 33 Ac 0.25000000000000 0.00000000000000 0.00000000000000 227.000 > 33 34 Ac 0.75000000000000 0.00000000000000 0.00000000000000 227.000 > 33 35 Ac 0.25000000000000 0.50000000000000 0.00000000000000 227.000 > 33 36 Ac 0.75000000000000 0.50000000000000 0.00000000000000 227.000 > 33 37 Ac 0.25000000000000 0.00000000000000 0.50000000000000 227.000 > 33 38 Ac 0.75000000000000 0.00000000000000 0.50000000000000 227.000 > 33 39 Ac 0.25000000000000 0.50000000000000 0.50000000000000 227.000 > 33 40 Ac 0.75000000000000 0.50000000000000 0.50000000000000 227.000 > 33 41 Ac 0.25000000000000 0.25000000000000 0.25000000000000 227.000 > 33 42 Ac 0.75000000000000 0.25000000000000 0.25000000000000 227.000 > 33 43 Ac 0.25000000000000 0.75000000000000 0.25000000000000 227.000 > 33 44 Ac 0.75000000000000 0.75000000000000 0.25000000000000 227.000 > 33 45 Ac 0.25000000000000 0.25000000000000 0.75000000000000 227.000 > 33 46 Ac 0.75000000000000 0.25000000000000 0.75000000000000 227.000 > 33 47 Ac 0.25000000000000 0.75000000000000 0.75000000000000 227.000 > 33 48 Ac 0.75000000000000 0.75000000000000 0.75000000000000 227.000 > 33 49 Ac 0.00000000000000 0.00000000000000 0.25000000000000 227.000 > 33 50 Ac 0.50000000000000 0.00000000000000 0.25000000000000 227.000 > 33 51 Ac 0.00000000000000 0.50000000000000 0.25000000000000 227.000 > 33 52 Ac 0.50000000000000 0.50000000000000 0.25000000000000 227.000 > 33 53 Ac 0.00000000000000 0.00000000000000 0.75000000000000 227.000 > 33 54 Ac 0.50000000000000 0.00000000000000 0.75000000000000 227.000 > 33 55 Ac 0.00000000000000 0.50000000000000 0.75000000000000 227.000 > 33 56 Ac 0.50000000000000 0.50000000000000 0.75000000000000 227.000 > 33 57 Ac 0.00000000000000 0.25000000000000 0.00000000000000 227.000 > 33 58 Ac 0.50000000000000 0.25000000000000 0.00000000000000 227.000 > 33 59 Ac 0.00000000000000 0.75000000000000 0.00000000000000 227.000 > 33 60 Ac 0.50000000000000 0.75000000000000 0.00000000000000 227.000 > 33 61 Ac 0.00000000000000 0.25000000000000 0.50000000000000 227.000 > 33 62 Ac 0.50000000000000 0.25000000000000 0.50000000000000 227.000 > 33 63 Ac 0.00000000000000 0.75000000000000 0.50000000000000 227.000 > 33 64 Ac 0.50000000000000 0.75000000000000 0.50000000000000 227.000 > 33 65 Te 0.12500000000000 0.37500000000000 0.37500000000000 127.600 > 65 66 Te 0.62500000000000 0.37500000000000 0.37500000000000 127.600 > 65 67 Te 0.12500000000000 0.87500000000000 0.37500000000000 127.600 > 65 68 Te 0.62500000000000 0.87500000000000 0.37500000000000 127.600 > 65 69 Te 0.12500000000000 0.37500000000000 0.87500000000000 127.600 > 65 70 Te 0.62500000000000 0.37500000000000 0.87500000000000 127.600 > 65 71 Te 0.12500000000000 0.87500000000000 0.87500000000000 127.600 > 65 72 Te 0.62500000000000 0.87500000000000 0.87500000000000 127.600 > 65 73 Te 0.12500000000000 0.12500000000000 0.37500000000000 127.600 > 73 74 Te 0.62500000000000 0.12500000000000 0.37500000000000 127.600 > 73 75 Te 0.12500000000000 0.62500000000000 0.37500000000000 127.600 > 73 76 Te 0.62500000000000 0.62500000000000 0.37500000000000 127.600 > 73 77 Te 0.12500000000000 0.12500000000000 0.87500000000000 127.600 > 73 78 Te 0.62500000000000 0.12500000000000 0.87500000000000 127.600 > 73 79 Te 0.12500000000000 0.62500000000000 0.87500000000000 127.600 > 73 80 Te 0.62500000000000 0.62500000000000 0.87500000000000 127.600 > 73 81 Te 0.12500000000000 0.12500000000000 0.12500000000000 127.600 > 65 82 Te 0.62500000000000 0.12500000000000 0.12500000000000 127.600 > 65 83 Te 0.12500000000000 0.62500000000000 0.12500000000000 127.600 > 65 84 Te 0.62500000000000 0.62500000000000 0.12500000000000 127.600 > 65 85 Te 0.12500000000000 0.12500000000000 0.62500000000000 127.600 > 65 86 Te 0.62500000000000 0.12500000000000 0.62500000000000 127.600 > 65 87 Te 0.12500000000000 0.62500000000000 0.62500000000000 127.600 > 65 88 Te 0.62500000000000 0.62500000000000 0.62500000000000 127.600 > 65 89 Te 0.12500000000000 0.37500000000000 0.12500000000000 127.600 > 73 90 Te 0.62500000000000 0.37500000000000 0.12500000000000 127.600 > 73 91 Te 0.12500000000000 0.87500000000000 0.12500000000000 127.600 > 73 92 Te 0.62500000000000 0.87500000000000 0.12500000000000 127.600 > 73 93 Te 0.12500000000000 0.37500000000000 0.62500000000000 127.600 > 73 94 Te 0.62500000000000 0.37500000000000 0.62500000000000 127.600 > 73 95 Te 0.12500000000000 0.87500000000000 0.62500000000000 127.600 > 73 96 Te 0.62500000000000 0.87500000000000 0.62500000000000 127.600 > 73 97 Te 0.37500000000000 0.37500000000000 0.12500000000000 127.600 > 65 98 Te 0.87500000000000 0.37500000000000 0.12500000000000 127.600 > 65 99 Te 0.37500000000000 0.87500000000000 0.12500000000000 127.600 > 65 100 Te 0.87500000000000 0.87500000000000 0.12500000000000 127.600 > 65 101 Te 0.37500000000000 0.37500000000000 0.62500000000000 127.600 > 65 102 Te 0.87500000000000 0.37500000000000 0.62500000000000 127.600 > 65 103 Te 0.37500000000000 0.87500000000000 0.62500000000000 127.600 > 65 104 Te 0.87500000000000 0.87500000000000 0.62500000000000 127.600 > 65 105 Te 0.37500000000000 0.12500000000000 0.12500000000000 127.600 > 73 106 Te 0.87500000000000 0.12500000000000 0.12500000000000 127.600 > 73 107 Te 0.37500000000000 0.62500000000000 0.12500000000000 127.600 > 73 108 Te 0.87500000000000 0.62500000000000 0.12500000000000 127.600 > 73 109 Te 0.37500000000000 0.12500000000000 0.62500000000000 127.600 > 73 110 Te 0.87500000000000 0.12500000000000 0.62500000000000 127.600 > 73 111 Te 0.37500000000000 0.62500000000000 0.62500000000000 127.600 > 73 112 Te 0.87500000000000 0.62500000000000 0.62500000000000 127.600 > 73 113 Te 0.37500000000000 0.12500000000000 0.37500000000000 127.600 > 65 114 Te 0.87500000000000 0.12500000000000 0.37500000000000 127.600 > 65 115 Te 0.37500000000000 0.62500000000000 0.37500000000000 127.600 > 65 116 Te 0.87500000000000 0.62500000000000 0.37500000000000 127.600 > 65 117 Te 0.37500000000000 0.12500000000000 0.87500000000000 127.600 > 65 118 Te 0.87500000000000 0.12500000000000 0.87500000000000 127.600 > 65 119 Te 0.37500000000000 0.62500000000000 0.87500000000000 127.600 > 65 120 Te 0.87500000000000 0.62500000000000 0.87500000000000 127.600 > 65 121 Te 0.37500000000000 0.37500000000000 0.37500000000000 127.600 > 73 122 Te 0.87500000000000 0.37500000000000 0.37500000000000 127.600 > 73 123 Te 0.37500000000000 0.87500000000000 0.37500000000000 127.600 > 73 124 Te 0.87500000000000 0.87500000000000 0.37500000000000 127.600 > 73 125 Te 0.37500000000000 0.37500000000000 0.87500000000000 127.600 > 73 126 Te 0.87500000000000 0.37500000000000 0.87500000000000 127.600 > 73 127 Te 0.37500000000000 0.87500000000000 0.87500000000000 127.600 > 73 128 Te 0.87500000000000 0.87500000000000 0.87500000000000 127.600 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210 0.0000000 0.0000000 0.0000000 10.7435210-------------------------- Born effective charges -------------------------- 1 Cs 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 0.0000000 0.0000000 0.0000000 1.5235971 2 Ac 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 0.0000000 0.0000000 0.0000000 4.9921272 3 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 4 Te -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622 0.0000000 0.0000000 0.0000000 -3.2578622----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000007 (yyy) -0.00000007 (yyy) -0.00000007 (yyy)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 ... [ 10 10 10 ]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: 0.79, Number of G-points: 307, Lambda: 0.27Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------