----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:37:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.921923480000000 2.921923480000000 6.589959990000000 b 2.921923480000000 -2.921923480000000 6.589959990000000 c 2.921923480000000 2.921923480000000 -6.589959990000000 Atomic positions (fractional): *1 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *3 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 4 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 *5 O 0.46343223367557 0.36090772756164 0.67581719819038 15.999 6 O 0.53761503548519 0.71343223367557 0.60252450611393 15.999 7 O 0.63909227243836 0.31490947062873 0.10252450611393 15.999 8 O 0.68509052937127 0.78761503548519 0.32418280180962 15.999 9 O 0.06490947062873 0.46238496451480 0.17581719819038 15.999 10 O 0.11090772756164 0.93509052937127 0.39747549388607 15.999 11 O 0.21238496451481 0.53656776632443 0.89747549388607 15.999 12 O 0.28656776632443 0.88909227243836 0.82418280180962 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.843846960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.843846960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179919979999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 3 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 1 4 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 *5 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 > 3 6 Tc 0.50000000000000 0.00000000000000 0.25000000000000 98.000 > 4 7 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 3 8 Tc 0.00000000000000 0.50000000000000 0.75000000000000 98.000 > 4 *9 O 0.28664634603822 0.38917085215215 0.07426138152342 15.999 > 5 10 O 0.38917085215215 0.21335365396178 0.32426138152342 15.999 > 6 11 O 0.88917085215215 0.21335365396178 0.42573861847658 15.999 > 7 12 O 0.71335365396178 0.61082914784785 0.07426138152342 15.999 > 8 13 O 0.28664634603822 0.88917085215215 0.17573861847658 15.999 > 9 14 O 0.61082914784785 0.78664634603822 0.32426138152342 15.999 > 10 15 O 0.11082914784785 0.78664634603822 0.42573861847658 15.999 > 11 16 O 0.71335365396178 0.11082914784785 0.17573861847658 15.999 > 12 17 O 0.78664634603822 0.88917085215215 0.57426138152342 15.999 > 5 18 O 0.88917085215215 0.71335365396178 0.82426138152342 15.999 > 6 19 O 0.38917085215215 0.71335365396178 0.92573861847658 15.999 > 7 20 O 0.21335365396178 0.11082914784785 0.57426138152342 15.999 > 8 21 O 0.78664634603822 0.38917085215215 0.67573861847658 15.999 > 9 22 O 0.11082914784785 0.28664634603822 0.82426138152342 15.999 > 10 23 O 0.61082914784785 0.28664634603822 0.92573861847658 15.999 > 11 24 O 0.21335365396178 0.61082914784785 0.67573861847658 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.687693919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.687693919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179919979999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 8 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 9 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 2 14 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 2 15 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 2 16 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 2 *17 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 3 18 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 3 19 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 3 20 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 3 21 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 4 22 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 4 23 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 4 24 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 4 25 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 3 26 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 3 27 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 3 28 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 3 29 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 4 30 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 4 31 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 4 32 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 4 *33 O 0.14332317301911 0.19458542607608 0.07426138152342 15.999 > 5 34 O 0.64332317301911 0.19458542607608 0.07426138152342 15.999 > 5 35 O 0.14332317301911 0.69458542607608 0.07426138152342 15.999 > 5 36 O 0.64332317301911 0.69458542607608 0.07426138152342 15.999 > 5 37 O 0.19458542607608 0.10667682698089 0.32426138152342 15.999 > 6 38 O 0.69458542607608 0.10667682698089 0.32426138152342 15.999 > 6 39 O 0.19458542607608 0.60667682698089 0.32426138152342 15.999 > 6 40 O 0.69458542607608 0.60667682698089 0.32426138152342 15.999 > 6 41 O 0.44458542607608 0.10667682698089 0.42573861847658 15.999 > 7 42 O 0.94458542607608 0.10667682698089 0.42573861847658 15.999 > 7 43 O 0.44458542607608 0.60667682698089 0.42573861847658 15.999 > 7 44 O 0.94458542607608 0.60667682698089 0.42573861847658 15.999 > 7 45 O 0.35667682698089 0.30541457392392 0.07426138152342 15.999 > 8 46 O 0.85667682698089 0.30541457392392 0.07426138152342 15.999 > 8 47 O 0.35667682698089 0.80541457392392 0.07426138152342 15.999 > 8 48 O 0.85667682698089 0.80541457392392 0.07426138152342 15.999 > 8 49 O 0.14332317301911 0.44458542607608 0.17573861847658 15.999 > 9 50 O 0.64332317301911 0.44458542607608 0.17573861847658 15.999 > 9 51 O 0.14332317301911 0.94458542607608 0.17573861847658 15.999 > 9 52 O 0.64332317301911 0.94458542607608 0.17573861847658 15.999 > 9 53 O 0.30541457392392 0.39332317301911 0.32426138152342 15.999 > 10 54 O 0.80541457392392 0.39332317301911 0.32426138152342 15.999 > 10 55 O 0.30541457392392 0.89332317301911 0.32426138152342 15.999 > 10 56 O 0.80541457392392 0.89332317301911 0.32426138152342 15.999 > 10 57 O 0.05541457392392 0.39332317301911 0.42573861847658 15.999 > 11 58 O 0.55541457392392 0.39332317301911 0.42573861847658 15.999 > 11 59 O 0.05541457392392 0.89332317301911 0.42573861847658 15.999 > 11 60 O 0.55541457392392 0.89332317301911 0.42573861847658 15.999 > 11 61 O 0.35667682698089 0.05541457392392 0.17573861847658 15.999 > 12 62 O 0.85667682698089 0.05541457392392 0.17573861847658 15.999 > 12 63 O 0.35667682698089 0.55541457392392 0.17573861847658 15.999 > 12 64 O 0.85667682698089 0.55541457392392 0.17573861847658 15.999 > 12 65 O 0.39332317301911 0.44458542607608 0.57426138152342 15.999 > 5 66 O 0.89332317301911 0.44458542607608 0.57426138152342 15.999 > 5 67 O 0.39332317301911 0.94458542607608 0.57426138152342 15.999 > 5 68 O 0.89332317301911 0.94458542607608 0.57426138152342 15.999 > 5 69 O 0.44458542607608 0.35667682698089 0.82426138152342 15.999 > 6 70 O 0.94458542607608 0.35667682698089 0.82426138152342 15.999 > 6 71 O 0.44458542607608 0.85667682698089 0.82426138152342 15.999 > 6 72 O 0.94458542607608 0.85667682698089 0.82426138152342 15.999 > 6 73 O 0.19458542607608 0.35667682698089 0.92573861847658 15.999 > 7 74 O 0.69458542607608 0.35667682698089 0.92573861847658 15.999 > 7 75 O 0.19458542607608 0.85667682698089 0.92573861847658 15.999 > 7 76 O 0.69458542607608 0.85667682698089 0.92573861847658 15.999 > 7 77 O 0.10667682698089 0.05541457392392 0.57426138152342 15.999 > 8 78 O 0.60667682698089 0.05541457392392 0.57426138152342 15.999 > 8 79 O 0.10667682698089 0.55541457392392 0.57426138152342 15.999 > 8 80 O 0.60667682698089 0.55541457392392 0.57426138152342 15.999 > 8 81 O 0.39332317301911 0.19458542607608 0.67573861847658 15.999 > 9 82 O 0.89332317301911 0.19458542607608 0.67573861847658 15.999 > 9 83 O 0.39332317301911 0.69458542607608 0.67573861847658 15.999 > 9 84 O 0.89332317301911 0.69458542607608 0.67573861847658 15.999 > 9 85 O 0.05541457392392 0.14332317301911 0.82426138152342 15.999 > 10 86 O 0.55541457392392 0.14332317301911 0.82426138152342 15.999 > 10 87 O 0.05541457392392 0.64332317301911 0.82426138152342 15.999 > 10 88 O 0.55541457392392 0.64332317301911 0.82426138152342 15.999 > 10 89 O 0.30541457392392 0.14332317301911 0.92573861847658 15.999 > 11 90 O 0.80541457392392 0.14332317301911 0.92573861847658 15.999 > 11 91 O 0.30541457392392 0.64332317301911 0.92573861847658 15.999 > 11 92 O 0.80541457392392 0.64332317301911 0.92573861847658 15.999 > 11 93 O 0.10667682698089 0.30541457392392 0.67573861847658 15.999 > 12 94 O 0.60667682698089 0.30541457392392 0.67573861847658 15.999 > 12 95 O 0.10667682698089 0.80541457392392 0.67573861847658 15.999 > 12 96 O 0.60667682698089 0.80541457392392 0.67573861847658 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6879747 0.0000020 0.0000000 -0.0000020 2.6879747 0.0000000 0.0000000 0.0000000 2.7765748 -------------------------- Born effective charges -------------------------- 1 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 2 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 3 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 4 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 5 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 6 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 7 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 8 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 9 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 10 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 11 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 12 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.542 Solver_block: 200 / 240 - Time: 0.545 Solver_block: 240 / 240 - Time: 0.273 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.376 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True Max 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 04:37:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.921923480000000 2.921923480000000 6.589959990000000 b 2.921923480000000 -2.921923480000000 6.589959990000000 c 2.921923480000000 2.921923480000000 -6.589959990000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 4 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 5 O 0.46343223367557 0.36090772756164 0.67581719819038 15.999 6 O 0.53761503548519 0.71343223367557 0.60252450611393 15.999 7 O 0.63909227243836 0.31490947062873 0.10252450611393 15.999 8 O 0.68509052937127 0.78761503548519 0.32418280180962 15.999 9 O 0.06490947062873 0.46238496451480 0.17581719819038 15.999 10 O 0.11090772756164 0.93509052937127 0.39747549388607 15.999 11 O 0.21238496451481 0.53656776632443 0.89747549388607 15.999 12 O 0.28656776632443 0.88909227243836 0.82418280180962 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.687693919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.687693919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179919979999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 5 7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 5 8 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 9 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 5 14 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 5 15 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 5 16 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 5 17 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 17 18 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 17 19 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 17 20 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 17 21 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 21 22 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 21 23 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 21 24 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 21 25 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 17 26 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 17 27 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 17 28 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 17 29 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 21 30 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 21 31 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 21 32 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 21 33 O 0.14332317301911 0.19458542607608 0.07426138152342 15.999 > 33 34 O 0.64332317301911 0.19458542607608 0.07426138152342 15.999 > 33 35 O 0.14332317301911 0.69458542607608 0.07426138152342 15.999 > 33 36 O 0.64332317301911 0.69458542607608 0.07426138152342 15.999 > 33 37 O 0.19458542607608 0.10667682698089 0.32426138152342 15.999 > 37 38 O 0.69458542607608 0.10667682698089 0.32426138152342 15.999 > 37 39 O 0.19458542607608 0.60667682698089 0.32426138152342 15.999 > 37 40 O 0.69458542607608 0.60667682698089 0.32426138152342 15.999 > 37 41 O 0.44458542607608 0.10667682698089 0.42573861847658 15.999 > 41 42 O 0.94458542607608 0.10667682698089 0.42573861847658 15.999 > 41 43 O 0.44458542607608 0.60667682698089 0.42573861847658 15.999 > 41 44 O 0.94458542607608 0.60667682698089 0.42573861847658 15.999 > 41 45 O 0.35667682698089 0.30541457392392 0.07426138152342 15.999 > 45 46 O 0.85667682698089 0.30541457392392 0.07426138152342 15.999 > 45 47 O 0.35667682698089 0.80541457392392 0.07426138152342 15.999 > 45 48 O 0.85667682698089 0.80541457392392 0.07426138152342 15.999 > 45 49 O 0.14332317301911 0.44458542607608 0.17573861847658 15.999 > 49 50 O 0.64332317301911 0.44458542607608 0.17573861847658 15.999 > 49 51 O 0.14332317301911 0.94458542607608 0.17573861847658 15.999 > 49 52 O 0.64332317301911 0.94458542607608 0.17573861847658 15.999 > 49 53 O 0.30541457392392 0.39332317301911 0.32426138152342 15.999 > 53 54 O 0.80541457392392 0.39332317301911 0.32426138152342 15.999 > 53 55 O 0.30541457392392 0.89332317301911 0.32426138152342 15.999 > 53 56 O 0.80541457392392 0.89332317301911 0.32426138152342 15.999 > 53 57 O 0.05541457392392 0.39332317301911 0.42573861847658 15.999 > 57 58 O 0.55541457392392 0.39332317301911 0.42573861847658 15.999 > 57 59 O 0.05541457392392 0.89332317301911 0.42573861847658 15.999 > 57 60 O 0.55541457392392 0.89332317301911 0.42573861847658 15.999 > 57 61 O 0.35667682698089 0.05541457392392 0.17573861847658 15.999 > 61 62 O 0.85667682698089 0.05541457392392 0.17573861847658 15.999 > 61 63 O 0.35667682698089 0.55541457392392 0.17573861847658 15.999 > 61 64 O 0.85667682698089 0.55541457392392 0.17573861847658 15.999 > 61 65 O 0.39332317301911 0.44458542607608 0.57426138152342 15.999 > 33 66 O 0.89332317301911 0.44458542607608 0.57426138152342 15.999 > 33 67 O 0.39332317301911 0.94458542607608 0.57426138152342 15.999 > 33 68 O 0.89332317301911 0.94458542607608 0.57426138152342 15.999 > 33 69 O 0.44458542607608 0.35667682698089 0.82426138152342 15.999 > 37 70 O 0.94458542607608 0.35667682698089 0.82426138152342 15.999 > 37 71 O 0.44458542607608 0.85667682698089 0.82426138152342 15.999 > 37 72 O 0.94458542607608 0.85667682698089 0.82426138152342 15.999 > 37 73 O 0.19458542607608 0.35667682698089 0.92573861847658 15.999 > 41 74 O 0.69458542607608 0.35667682698089 0.92573861847658 15.999 > 41 75 O 0.19458542607608 0.85667682698089 0.92573861847658 15.999 > 41 76 O 0.69458542607608 0.85667682698089 0.92573861847658 15.999 > 41 77 O 0.10667682698089 0.05541457392392 0.57426138152342 15.999 > 45 78 O 0.60667682698089 0.05541457392392 0.57426138152342 15.999 > 45 79 O 0.10667682698089 0.55541457392392 0.57426138152342 15.999 > 45 80 O 0.60667682698089 0.55541457392392 0.57426138152342 15.999 > 45 81 O 0.39332317301911 0.19458542607608 0.67573861847658 15.999 > 49 82 O 0.89332317301911 0.19458542607608 0.67573861847658 15.999 > 49 83 O 0.39332317301911 0.69458542607608 0.67573861847658 15.999 > 49 84 O 0.89332317301911 0.69458542607608 0.67573861847658 15.999 > 49 85 O 0.05541457392392 0.14332317301911 0.82426138152342 15.999 > 53 86 O 0.55541457392392 0.14332317301911 0.82426138152342 15.999 > 53 87 O 0.05541457392392 0.64332317301911 0.82426138152342 15.999 > 53 88 O 0.55541457392392 0.64332317301911 0.82426138152342 15.999 > 53 89 O 0.30541457392392 0.14332317301911 0.92573861847658 15.999 > 57 90 O 0.80541457392392 0.14332317301911 0.92573861847658 15.999 > 57 91 O 0.30541457392392 0.64332317301911 0.92573861847658 15.999 > 57 92 O 0.80541457392392 0.64332317301911 0.92573861847658 15.999 > 57 93 O 0.10667682698089 0.30541457392392 0.67573861847658 15.999 > 61 94 O 0.60667682698089 0.30541457392392 0.67573861847658 15.999 > 61 95 O 0.10667682698089 0.80541457392392 0.67573861847658 15.999 > 61 96 O 0.60667682698089 0.80541457392392 0.67573861847658 15.999 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6879747 0.0000020 0.0000000 -0.0000020 2.6879747 0.0000000 0.0000000 0.0000000 2.7765748 -------------------------- Born effective charges -------------------------- 1 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 2 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 3 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 4 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 5 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 6 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 7 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 8 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 9 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 10 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 11 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 12 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (xy) 0.00000005 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 04:37:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:37:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.921923480000000 2.921923480000000 6.589959990000000 b 2.921923480000000 -2.921923480000000 6.589959990000000 c 2.921923480000000 2.921923480000000 -6.589959990000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 4 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 5 O 0.46343223367557 0.36090772756164 0.67581719819038 15.999 6 O 0.53761503548519 0.71343223367557 0.60252450611393 15.999 7 O 0.63909227243836 0.31490947062873 0.10252450611393 15.999 8 O 0.68509052937127 0.78761503548519 0.32418280180962 15.999 9 O 0.06490947062873 0.46238496451480 0.17581719819038 15.999 10 O 0.11090772756164 0.93509052937127 0.39747549388607 15.999 11 O 0.21238496451481 0.53656776632443 0.89747549388607 15.999 12 O 0.28656776632443 0.88909227243836 0.82418280180962 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.687693919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.687693919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.179919979999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25000000000000 0.25000000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.25000000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.25000000000000 85.468 > 1 5 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 5 7 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 5 8 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 9 Rb 0.25000000000000 0.00000000000000 0.75000000000000 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.75000000000000 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.75000000000000 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.75000000000000 85.468 > 1 13 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 5 14 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 5 15 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 5 16 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 5 17 Tc 0.25000000000000 0.25000000000000 0.00000000000000 98.000 > 17 18 Tc 0.75000000000000 0.25000000000000 0.00000000000000 98.000 > 17 19 Tc 0.25000000000000 0.75000000000000 0.00000000000000 98.000 > 17 20 Tc 0.75000000000000 0.75000000000000 0.00000000000000 98.000 > 17 21 Tc 0.25000000000000 0.00000000000000 0.25000000000000 98.000 > 21 22 Tc 0.75000000000000 0.00000000000000 0.25000000000000 98.000 > 21 23 Tc 0.25000000000000 0.50000000000000 0.25000000000000 98.000 > 21 24 Tc 0.75000000000000 0.50000000000000 0.25000000000000 98.000 > 21 25 Tc 0.00000000000000 0.00000000000000 0.50000000000000 98.000 > 17 26 Tc 0.50000000000000 0.00000000000000 0.50000000000000 98.000 > 17 27 Tc 0.00000000000000 0.50000000000000 0.50000000000000 98.000 > 17 28 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 17 29 Tc 0.00000000000000 0.25000000000000 0.75000000000000 98.000 > 21 30 Tc 0.50000000000000 0.25000000000000 0.75000000000000 98.000 > 21 31 Tc 0.00000000000000 0.75000000000000 0.75000000000000 98.000 > 21 32 Tc 0.50000000000000 0.75000000000000 0.75000000000000 98.000 > 21 33 O 0.14332317301911 0.19458542607608 0.07426138152342 15.999 > 33 34 O 0.64332317301911 0.19458542607608 0.07426138152342 15.999 > 33 35 O 0.14332317301911 0.69458542607608 0.07426138152342 15.999 > 33 36 O 0.64332317301911 0.69458542607608 0.07426138152342 15.999 > 33 37 O 0.19458542607608 0.10667682698089 0.32426138152342 15.999 > 37 38 O 0.69458542607608 0.10667682698089 0.32426138152342 15.999 > 37 39 O 0.19458542607608 0.60667682698089 0.32426138152342 15.999 > 37 40 O 0.69458542607608 0.60667682698089 0.32426138152342 15.999 > 37 41 O 0.44458542607608 0.10667682698089 0.42573861847658 15.999 > 41 42 O 0.94458542607608 0.10667682698089 0.42573861847658 15.999 > 41 43 O 0.44458542607608 0.60667682698089 0.42573861847658 15.999 > 41 44 O 0.94458542607608 0.60667682698089 0.42573861847658 15.999 > 41 45 O 0.35667682698089 0.30541457392392 0.07426138152342 15.999 > 45 46 O 0.85667682698089 0.30541457392392 0.07426138152342 15.999 > 45 47 O 0.35667682698089 0.80541457392392 0.07426138152342 15.999 > 45 48 O 0.85667682698089 0.80541457392392 0.07426138152342 15.999 > 45 49 O 0.14332317301911 0.44458542607608 0.17573861847658 15.999 > 49 50 O 0.64332317301911 0.44458542607608 0.17573861847658 15.999 > 49 51 O 0.14332317301911 0.94458542607608 0.17573861847658 15.999 > 49 52 O 0.64332317301911 0.94458542607608 0.17573861847658 15.999 > 49 53 O 0.30541457392392 0.39332317301911 0.32426138152342 15.999 > 53 54 O 0.80541457392392 0.39332317301911 0.32426138152342 15.999 > 53 55 O 0.30541457392392 0.89332317301911 0.32426138152342 15.999 > 53 56 O 0.80541457392392 0.89332317301911 0.32426138152342 15.999 > 53 57 O 0.05541457392392 0.39332317301911 0.42573861847658 15.999 > 57 58 O 0.55541457392392 0.39332317301911 0.42573861847658 15.999 > 57 59 O 0.05541457392392 0.89332317301911 0.42573861847658 15.999 > 57 60 O 0.55541457392392 0.89332317301911 0.42573861847658 15.999 > 57 61 O 0.35667682698089 0.05541457392392 0.17573861847658 15.999 > 61 62 O 0.85667682698089 0.05541457392392 0.17573861847658 15.999 > 61 63 O 0.35667682698089 0.55541457392392 0.17573861847658 15.999 > 61 64 O 0.85667682698089 0.55541457392392 0.17573861847658 15.999 > 61 65 O 0.39332317301911 0.44458542607608 0.57426138152342 15.999 > 33 66 O 0.89332317301911 0.44458542607608 0.57426138152342 15.999 > 33 67 O 0.39332317301911 0.94458542607608 0.57426138152342 15.999 > 33 68 O 0.89332317301911 0.94458542607608 0.57426138152342 15.999 > 33 69 O 0.44458542607608 0.35667682698089 0.82426138152342 15.999 > 37 70 O 0.94458542607608 0.35667682698089 0.82426138152342 15.999 > 37 71 O 0.44458542607608 0.85667682698089 0.82426138152342 15.999 > 37 72 O 0.94458542607608 0.85667682698089 0.82426138152342 15.999 > 37 73 O 0.19458542607608 0.35667682698089 0.92573861847658 15.999 > 41 74 O 0.69458542607608 0.35667682698089 0.92573861847658 15.999 > 41 75 O 0.19458542607608 0.85667682698089 0.92573861847658 15.999 > 41 76 O 0.69458542607608 0.85667682698089 0.92573861847658 15.999 > 41 77 O 0.10667682698089 0.05541457392392 0.57426138152342 15.999 > 45 78 O 0.60667682698089 0.05541457392392 0.57426138152342 15.999 > 45 79 O 0.10667682698089 0.55541457392392 0.57426138152342 15.999 > 45 80 O 0.60667682698089 0.55541457392392 0.57426138152342 15.999 > 45 81 O 0.39332317301911 0.19458542607608 0.67573861847658 15.999 > 49 82 O 0.89332317301911 0.19458542607608 0.67573861847658 15.999 > 49 83 O 0.39332317301911 0.69458542607608 0.67573861847658 15.999 > 49 84 O 0.89332317301911 0.69458542607608 0.67573861847658 15.999 > 49 85 O 0.05541457392392 0.14332317301911 0.82426138152342 15.999 > 53 86 O 0.55541457392392 0.14332317301911 0.82426138152342 15.999 > 53 87 O 0.05541457392392 0.64332317301911 0.82426138152342 15.999 > 53 88 O 0.55541457392392 0.64332317301911 0.82426138152342 15.999 > 53 89 O 0.30541457392392 0.14332317301911 0.92573861847658 15.999 > 57 90 O 0.80541457392392 0.14332317301911 0.92573861847658 15.999 > 57 91 O 0.30541457392392 0.64332317301911 0.92573861847658 15.999 > 57 92 O 0.80541457392392 0.64332317301911 0.92573861847658 15.999 > 57 93 O 0.10667682698089 0.30541457392392 0.67573861847658 15.999 > 61 94 O 0.60667682698089 0.30541457392392 0.67573861847658 15.999 > 61 95 O 0.10667682698089 0.80541457392392 0.67573861847658 15.999 > 61 96 O 0.60667682698089 0.80541457392392 0.67573861847658 15.999 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6879747 0.0000020 0.0000000 -0.0000020 2.6879747 0.0000000 0.0000000 0.0000000 2.7765748 -------------------------- Born effective charges -------------------------- 1 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 2 Rb 1.4382720 -0.0521698 0.0000000 0.0521698 1.4382720 0.0000000 0.0000000 0.0000000 1.3548527 3 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 4 Tc 2.8796044 0.1206651 0.0000000 -0.1206651 2.8796044 0.0000000 0.0000000 0.0000000 3.2862831 5 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 6 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 7 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 8 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 9 O -1.3727797 -0.5099316 -0.6588318 -0.4756839 -0.7861585 -0.3954761 -0.7294031 -0.3766482 -1.1602839 10 O -0.7861585 0.4756839 -0.3954761 0.5099316 -1.3727797 0.6588318 -0.3766482 0.7294031 -1.1602839 11 O -0.7861585 0.4756839 0.3954761 0.5099316 -1.3727797 -0.6588318 0.3766482 -0.7294031 -1.1602839 12 O -1.3727797 -0.5099316 0.6588318 -0.4756839 -0.7861585 0.3954761 0.7294031 0.3766482 -1.1602839 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zzz) 0.00000003 (zzz) 0.00000003 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------