----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:28:48]------------------------- 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 -2.842246800000000 2.842246800000000 6.339734945000000 b 2.842246800000000 -2.842246800000000 6.339734945000000 c 2.842246800000000 2.842246800000000 -6.339734945000000 Atomic positions (fractional): *1 O 0.14023433117362 0.80429778530696 0.09850336568398 15.999 2 O 0.55429778530696 0.95579441962298 0.16406345413334 15.999 3 O 0.79173096548964 0.39023433117362 0.83593654586666 15.999 4 O 0.70579441962298 0.04173096548964 0.90149663431602 15.999 5 O 0.04420558037702 0.20826903451036 0.59850336568398 15.999 6 O 0.95826903451036 0.85976566882638 0.66406345413334 15.999 7 O 0.19570221469304 0.29420558037702 0.33593654586666 15.999 8 O 0.60976566882638 0.44570221469304 0.40149663431602 15.999 *9 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 10 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 *11 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 12 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.684493600000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.684493600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.679469890000000 Atomic positions (fractional): *1 O 0.38128340990866 0.71721995577532 0.42301437539830 15.999 > 1 2 O 0.78278004422468 0.38128340990866 0.17301437539830 15.999 > 2 3 O 0.21721995577532 0.61871659009134 0.17301437539830 15.999 > 3 4 O 0.61871659009134 0.28278004422468 0.42301437539830 15.999 > 4 5 O 0.88128340990866 0.71721995577532 0.32698562460170 15.999 > 5 6 O 0.78278004422468 0.88128340990866 0.07698562460170 15.999 > 6 7 O 0.21721995577532 0.11871659009134 0.07698562460170 15.999 > 7 8 O 0.11871659009134 0.28278004422468 0.32698562460170 15.999 > 8 9 O 0.88128340990866 0.21721995577532 0.92301437539830 15.999 > 1 10 O 0.28278004422468 0.88128340990866 0.67301437539830 15.999 > 2 11 O 0.71721995577532 0.11871659009134 0.67301437539830 15.999 > 3 12 O 0.11871659009134 0.78278004422468 0.92301437539830 15.999 > 4 13 O 0.38128340990866 0.21721995577532 0.82698562460170 15.999 > 5 14 O 0.28278004422468 0.38128340990866 0.57698562460170 15.999 > 6 15 O 0.71721995577532 0.61871659009134 0.57698562460170 15.999 > 7 16 O 0.61871659009134 0.78278004422468 0.82698562460170 15.999 > 8 *17 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 9 18 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 10 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 20 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 10 *21 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 > 11 22 Tc 0.00000000000000 0.50000000000000 0.25000000000000 98.000 > 12 23 Tc 0.50000000000000 0.50000000000000 0.50000000000000 98.000 > 11 24 Tc 0.50000000000000 0.00000000000000 0.75000000000000 98.000 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.368987199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.368987199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.679469890000000 Atomic positions (fractional): *1 O 0.19064170495433 0.35860997788766 0.42301437539830 15.999 > 1 2 O 0.69064170495433 0.35860997788766 0.42301437539830 15.999 > 1 3 O 0.19064170495433 0.85860997788766 0.42301437539830 15.999 > 1 4 O 0.69064170495433 0.85860997788766 0.42301437539830 15.999 > 1 5 O 0.39139002211234 0.19064170495433 0.17301437539830 15.999 > 2 6 O 0.89139002211234 0.19064170495433 0.17301437539830 15.999 > 2 7 O 0.39139002211234 0.69064170495433 0.17301437539830 15.999 > 2 8 O 0.89139002211234 0.69064170495433 0.17301437539830 15.999 > 2 9 O 0.10860997788766 0.30935829504567 0.17301437539830 15.999 > 3 10 O 0.60860997788766 0.30935829504567 0.17301437539830 15.999 > 3 11 O 0.10860997788766 0.80935829504567 0.17301437539830 15.999 > 3 12 O 0.60860997788766 0.80935829504567 0.17301437539830 15.999 > 3 13 O 0.30935829504567 0.14139002211234 0.42301437539830 15.999 > 4 14 O 0.80935829504567 0.14139002211234 0.42301437539830 15.999 > 4 15 O 0.30935829504567 0.64139002211234 0.42301437539830 15.999 > 4 16 O 0.80935829504567 0.64139002211234 0.42301437539830 15.999 > 4 17 O 0.44064170495433 0.35860997788766 0.32698562460170 15.999 > 5 18 O 0.94064170495433 0.35860997788766 0.32698562460170 15.999 > 5 19 O 0.44064170495433 0.85860997788766 0.32698562460170 15.999 > 5 20 O 0.94064170495433 0.85860997788766 0.32698562460170 15.999 > 5 21 O 0.39139002211234 0.44064170495433 0.07698562460170 15.999 > 6 22 O 0.89139002211234 0.44064170495433 0.07698562460170 15.999 > 6 23 O 0.39139002211234 0.94064170495433 0.07698562460170 15.999 > 6 24 O 0.89139002211234 0.94064170495433 0.07698562460170 15.999 > 6 25 O 0.10860997788766 0.05935829504567 0.07698562460170 15.999 > 7 26 O 0.60860997788766 0.05935829504567 0.07698562460170 15.999 > 7 27 O 0.10860997788766 0.55935829504567 0.07698562460170 15.999 > 7 28 O 0.60860997788766 0.55935829504567 0.07698562460170 15.999 > 7 29 O 0.05935829504567 0.14139002211234 0.32698562460170 15.999 > 8 30 O 0.55935829504567 0.14139002211234 0.32698562460170 15.999 > 8 31 O 0.05935829504567 0.64139002211234 0.32698562460170 15.999 > 8 32 O 0.55935829504567 0.64139002211234 0.32698562460170 15.999 > 8 33 O 0.44064170495433 0.10860997788766 0.92301437539830 15.999 > 1 34 O 0.94064170495433 0.10860997788766 0.92301437539830 15.999 > 1 35 O 0.44064170495433 0.60860997788766 0.92301437539830 15.999 > 1 36 O 0.94064170495433 0.60860997788766 0.92301437539830 15.999 > 1 37 O 0.14139002211234 0.44064170495433 0.67301437539830 15.999 > 2 38 O 0.64139002211234 0.44064170495433 0.67301437539830 15.999 > 2 39 O 0.14139002211234 0.94064170495433 0.67301437539830 15.999 > 2 40 O 0.64139002211234 0.94064170495433 0.67301437539830 15.999 > 2 41 O 0.35860997788766 0.05935829504567 0.67301437539830 15.999 > 3 42 O 0.85860997788766 0.05935829504567 0.67301437539830 15.999 > 3 43 O 0.35860997788766 0.55935829504567 0.67301437539830 15.999 > 3 44 O 0.85860997788766 0.55935829504567 0.67301437539830 15.999 > 3 45 O 0.05935829504567 0.39139002211234 0.92301437539830 15.999 > 4 46 O 0.55935829504567 0.39139002211234 0.92301437539830 15.999 > 4 47 O 0.05935829504567 0.89139002211234 0.92301437539830 15.999 > 4 48 O 0.55935829504567 0.89139002211234 0.92301437539830 15.999 > 4 49 O 0.19064170495433 0.10860997788766 0.82698562460170 15.999 > 5 50 O 0.69064170495433 0.10860997788766 0.82698562460170 15.999 > 5 51 O 0.19064170495433 0.60860997788766 0.82698562460170 15.999 > 5 52 O 0.69064170495433 0.60860997788766 0.82698562460170 15.999 > 5 53 O 0.14139002211234 0.19064170495433 0.57698562460170 15.999 > 6 54 O 0.64139002211234 0.19064170495433 0.57698562460170 15.999 > 6 55 O 0.14139002211234 0.69064170495433 0.57698562460170 15.999 > 6 56 O 0.64139002211234 0.69064170495433 0.57698562460170 15.999 > 6 57 O 0.35860997788766 0.30935829504567 0.57698562460170 15.999 > 7 58 O 0.85860997788766 0.30935829504567 0.57698562460170 15.999 > 7 59 O 0.35860997788766 0.80935829504567 0.57698562460170 15.999 > 7 60 O 0.85860997788766 0.80935829504567 0.57698562460170 15.999 > 7 61 O 0.30935829504567 0.39139002211234 0.82698562460170 15.999 > 8 62 O 0.80935829504567 0.39139002211234 0.82698562460170 15.999 > 8 63 O 0.30935829504567 0.89139002211234 0.82698562460170 15.999 > 8 64 O 0.80935829504567 0.89139002211234 0.82698562460170 15.999 > 8 *65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 9 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 9 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 9 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 9 69 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 10 70 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 10 71 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 10 72 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 10 73 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 9 74 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 9 75 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 9 76 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 9 77 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 10 78 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 10 79 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 10 80 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 10 *81 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 > 11 82 Tc 0.50000000000000 0.00000000000000 0.00000000000000 98.000 > 11 83 Tc 0.00000000000000 0.50000000000000 0.00000000000000 98.000 > 11 84 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 > 11 85 Tc 0.00000000000000 0.25000000000000 0.25000000000000 98.000 > 12 86 Tc 0.50000000000000 0.25000000000000 0.25000000000000 98.000 > 12 87 Tc 0.00000000000000 0.75000000000000 0.25000000000000 98.000 > 12 88 Tc 0.50000000000000 0.75000000000000 0.25000000000000 98.000 > 12 89 Tc 0.25000000000000 0.25000000000000 0.50000000000000 98.000 > 11 90 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 > 11 91 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 > 11 92 Tc 0.75000000000000 0.75000000000000 0.50000000000000 98.000 > 11 93 Tc 0.25000000000000 0.00000000000000 0.75000000000000 98.000 > 12 94 Tc 0.75000000000000 0.00000000000000 0.75000000000000 98.000 > 12 95 Tc 0.25000000000000 0.50000000000000 0.75000000000000 98.000 > 12 96 Tc 0.75000000000000 0.50000000000000 0.75000000000000 98.000 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7274719 -0.0000017 0.0000000 0.0000017 2.7274719 0.0000000 0.0000000 0.0000000 2.8784960 -------------------------- Born effective charges -------------------------- 1 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 2 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 3 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 4 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 5 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 6 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 7 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 8 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 9 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 10 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 11 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 12 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 ---------------------------------------------------------------------------- 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: 0.538 Solver_block: 200 / 240 - Time: 0.563 Solver_block: 240 / 240 - Time: 0.281 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.397 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:28:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:28:59]------------------------- 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 -2.842246800000000 2.842246800000000 6.339734945000000 b 2.842246800000000 -2.842246800000000 6.339734945000000 c 2.842246800000000 2.842246800000000 -6.339734945000000 Atomic positions (fractional): 1 O 0.14023433117362 0.80429778530696 0.09850336568398 15.999 2 O 0.55429778530696 0.95579441962298 0.16406345413334 15.999 3 O 0.79173096548964 0.39023433117362 0.83593654586666 15.999 4 O 0.70579441962298 0.04173096548964 0.90149663431602 15.999 5 O 0.04420558037702 0.20826903451036 0.59850336568398 15.999 6 O 0.95826903451036 0.85976566882638 0.66406345413334 15.999 7 O 0.19570221469304 0.29420558037702 0.33593654586666 15.999 8 O 0.60976566882638 0.44570221469304 0.40149663431602 15.999 9 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 10 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 11 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 12 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.368987199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.368987199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.679469890000000 Atomic positions (fractional): 1 O 0.19064170495433 0.35860997788766 0.42301437539830 15.999 > 1 2 O 0.69064170495433 0.35860997788766 0.42301437539830 15.999 > 1 3 O 0.19064170495433 0.85860997788766 0.42301437539830 15.999 > 1 4 O 0.69064170495433 0.85860997788766 0.42301437539830 15.999 > 1 5 O 0.39139002211234 0.19064170495433 0.17301437539830 15.999 > 5 6 O 0.89139002211234 0.19064170495433 0.17301437539830 15.999 > 5 7 O 0.39139002211234 0.69064170495433 0.17301437539830 15.999 > 5 8 O 0.89139002211234 0.69064170495433 0.17301437539830 15.999 > 5 9 O 0.10860997788766 0.30935829504567 0.17301437539830 15.999 > 9 10 O 0.60860997788766 0.30935829504567 0.17301437539830 15.999 > 9 11 O 0.10860997788766 0.80935829504567 0.17301437539830 15.999 > 9 12 O 0.60860997788766 0.80935829504567 0.17301437539830 15.999 > 9 13 O 0.30935829504567 0.14139002211234 0.42301437539830 15.999 > 13 14 O 0.80935829504567 0.14139002211234 0.42301437539830 15.999 > 13 15 O 0.30935829504567 0.64139002211234 0.42301437539830 15.999 > 13 16 O 0.80935829504567 0.64139002211234 0.42301437539830 15.999 > 13 17 O 0.44064170495433 0.35860997788766 0.32698562460170 15.999 > 17 18 O 0.94064170495433 0.35860997788766 0.32698562460170 15.999 > 17 19 O 0.44064170495433 0.85860997788766 0.32698562460170 15.999 > 17 20 O 0.94064170495433 0.85860997788766 0.32698562460170 15.999 > 17 21 O 0.39139002211234 0.44064170495433 0.07698562460170 15.999 > 21 22 O 0.89139002211234 0.44064170495433 0.07698562460170 15.999 > 21 23 O 0.39139002211234 0.94064170495433 0.07698562460170 15.999 > 21 24 O 0.89139002211234 0.94064170495433 0.07698562460170 15.999 > 21 25 O 0.10860997788766 0.05935829504567 0.07698562460170 15.999 > 25 26 O 0.60860997788766 0.05935829504567 0.07698562460170 15.999 > 25 27 O 0.10860997788766 0.55935829504567 0.07698562460170 15.999 > 25 28 O 0.60860997788766 0.55935829504567 0.07698562460170 15.999 > 25 29 O 0.05935829504567 0.14139002211234 0.32698562460170 15.999 > 29 30 O 0.55935829504567 0.14139002211234 0.32698562460170 15.999 > 29 31 O 0.05935829504567 0.64139002211234 0.32698562460170 15.999 > 29 32 O 0.55935829504567 0.64139002211234 0.32698562460170 15.999 > 29 33 O 0.44064170495433 0.10860997788766 0.92301437539830 15.999 > 1 34 O 0.94064170495433 0.10860997788766 0.92301437539830 15.999 > 1 35 O 0.44064170495433 0.60860997788766 0.92301437539830 15.999 > 1 36 O 0.94064170495433 0.60860997788766 0.92301437539830 15.999 > 1 37 O 0.14139002211234 0.44064170495433 0.67301437539830 15.999 > 5 38 O 0.64139002211234 0.44064170495433 0.67301437539830 15.999 > 5 39 O 0.14139002211234 0.94064170495433 0.67301437539830 15.999 > 5 40 O 0.64139002211234 0.94064170495433 0.67301437539830 15.999 > 5 41 O 0.35860997788766 0.05935829504567 0.67301437539830 15.999 > 9 42 O 0.85860997788766 0.05935829504567 0.67301437539830 15.999 > 9 43 O 0.35860997788766 0.55935829504567 0.67301437539830 15.999 > 9 44 O 0.85860997788766 0.55935829504567 0.67301437539830 15.999 > 9 45 O 0.05935829504567 0.39139002211234 0.92301437539830 15.999 > 13 46 O 0.55935829504567 0.39139002211234 0.92301437539830 15.999 > 13 47 O 0.05935829504567 0.89139002211234 0.92301437539830 15.999 > 13 48 O 0.55935829504567 0.89139002211234 0.92301437539830 15.999 > 13 49 O 0.19064170495433 0.10860997788766 0.82698562460170 15.999 > 17 50 O 0.69064170495433 0.10860997788766 0.82698562460170 15.999 > 17 51 O 0.19064170495433 0.60860997788766 0.82698562460170 15.999 > 17 52 O 0.69064170495433 0.60860997788766 0.82698562460170 15.999 > 17 53 O 0.14139002211234 0.19064170495433 0.57698562460170 15.999 > 21 54 O 0.64139002211234 0.19064170495433 0.57698562460170 15.999 > 21 55 O 0.14139002211234 0.69064170495433 0.57698562460170 15.999 > 21 56 O 0.64139002211234 0.69064170495433 0.57698562460170 15.999 > 21 57 O 0.35860997788766 0.30935829504567 0.57698562460170 15.999 > 25 58 O 0.85860997788766 0.30935829504567 0.57698562460170 15.999 > 25 59 O 0.35860997788766 0.80935829504567 0.57698562460170 15.999 > 25 60 O 0.85860997788766 0.80935829504567 0.57698562460170 15.999 > 25 61 O 0.30935829504567 0.39139002211234 0.82698562460170 15.999 > 29 62 O 0.80935829504567 0.39139002211234 0.82698562460170 15.999 > 29 63 O 0.30935829504567 0.89139002211234 0.82698562460170 15.999 > 29 64 O 0.80935829504567 0.89139002211234 0.82698562460170 15.999 > 29 65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 69 73 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 74 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 75 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 76 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 77 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 69 81 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 > 81 82 Tc 0.50000000000000 0.00000000000000 0.00000000000000 98.000 > 81 83 Tc 0.00000000000000 0.50000000000000 0.00000000000000 98.000 > 81 84 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 > 81 85 Tc 0.00000000000000 0.25000000000000 0.25000000000000 98.000 > 85 86 Tc 0.50000000000000 0.25000000000000 0.25000000000000 98.000 > 85 87 Tc 0.00000000000000 0.75000000000000 0.25000000000000 98.000 > 85 88 Tc 0.50000000000000 0.75000000000000 0.25000000000000 98.000 > 85 89 Tc 0.25000000000000 0.25000000000000 0.50000000000000 98.000 > 81 90 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 > 81 91 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 > 81 92 Tc 0.75000000000000 0.75000000000000 0.50000000000000 98.000 > 81 93 Tc 0.25000000000000 0.00000000000000 0.75000000000000 98.000 > 85 94 Tc 0.75000000000000 0.00000000000000 0.75000000000000 98.000 > 85 95 Tc 0.25000000000000 0.50000000000000 0.75000000000000 98.000 > 85 96 Tc 0.75000000000000 0.50000000000000 0.75000000000000 98.000 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7274719 -0.0000017 0.0000000 0.0000017 2.7274719 0.0000000 0.0000000 0.0000000 2.8784960 -------------------------- Born effective charges -------------------------- 1 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 2 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 3 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 4 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 5 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 6 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 7 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 8 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 9 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 10 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 11 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 12 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 81, 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: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000008 (xy) 0.00000008 (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 2026-01-07 22:29:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:29:07]------------------------- 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 -2.842246800000000 2.842246800000000 6.339734945000000 b 2.842246800000000 -2.842246800000000 6.339734945000000 c 2.842246800000000 2.842246800000000 -6.339734945000000 Atomic positions (fractional): 1 O 0.14023433117362 0.80429778530696 0.09850336568398 15.999 2 O 0.55429778530696 0.95579441962298 0.16406345413334 15.999 3 O 0.79173096548964 0.39023433117362 0.83593654586666 15.999 4 O 0.70579441962298 0.04173096548964 0.90149663431602 15.999 5 O 0.04420558037702 0.20826903451036 0.59850336568398 15.999 6 O 0.95826903451036 0.85976566882638 0.66406345413334 15.999 7 O 0.19570221469304 0.29420558037702 0.33593654586666 15.999 8 O 0.60976566882638 0.44570221469304 0.40149663431602 15.999 9 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 10 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 11 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 12 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.368987199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.368987199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.679469890000000 Atomic positions (fractional): 1 O 0.19064170495433 0.35860997788766 0.42301437539830 15.999 > 1 2 O 0.69064170495433 0.35860997788766 0.42301437539830 15.999 > 1 3 O 0.19064170495433 0.85860997788766 0.42301437539830 15.999 > 1 4 O 0.69064170495433 0.85860997788766 0.42301437539830 15.999 > 1 5 O 0.39139002211234 0.19064170495433 0.17301437539830 15.999 > 5 6 O 0.89139002211234 0.19064170495433 0.17301437539830 15.999 > 5 7 O 0.39139002211234 0.69064170495433 0.17301437539830 15.999 > 5 8 O 0.89139002211234 0.69064170495433 0.17301437539830 15.999 > 5 9 O 0.10860997788766 0.30935829504567 0.17301437539830 15.999 > 9 10 O 0.60860997788766 0.30935829504567 0.17301437539830 15.999 > 9 11 O 0.10860997788766 0.80935829504567 0.17301437539830 15.999 > 9 12 O 0.60860997788766 0.80935829504567 0.17301437539830 15.999 > 9 13 O 0.30935829504567 0.14139002211234 0.42301437539830 15.999 > 13 14 O 0.80935829504567 0.14139002211234 0.42301437539830 15.999 > 13 15 O 0.30935829504567 0.64139002211234 0.42301437539830 15.999 > 13 16 O 0.80935829504567 0.64139002211234 0.42301437539830 15.999 > 13 17 O 0.44064170495433 0.35860997788766 0.32698562460170 15.999 > 17 18 O 0.94064170495433 0.35860997788766 0.32698562460170 15.999 > 17 19 O 0.44064170495433 0.85860997788766 0.32698562460170 15.999 > 17 20 O 0.94064170495433 0.85860997788766 0.32698562460170 15.999 > 17 21 O 0.39139002211234 0.44064170495433 0.07698562460170 15.999 > 21 22 O 0.89139002211234 0.44064170495433 0.07698562460170 15.999 > 21 23 O 0.39139002211234 0.94064170495433 0.07698562460170 15.999 > 21 24 O 0.89139002211234 0.94064170495433 0.07698562460170 15.999 > 21 25 O 0.10860997788766 0.05935829504567 0.07698562460170 15.999 > 25 26 O 0.60860997788766 0.05935829504567 0.07698562460170 15.999 > 25 27 O 0.10860997788766 0.55935829504567 0.07698562460170 15.999 > 25 28 O 0.60860997788766 0.55935829504567 0.07698562460170 15.999 > 25 29 O 0.05935829504567 0.14139002211234 0.32698562460170 15.999 > 29 30 O 0.55935829504567 0.14139002211234 0.32698562460170 15.999 > 29 31 O 0.05935829504567 0.64139002211234 0.32698562460170 15.999 > 29 32 O 0.55935829504567 0.64139002211234 0.32698562460170 15.999 > 29 33 O 0.44064170495433 0.10860997788766 0.92301437539830 15.999 > 1 34 O 0.94064170495433 0.10860997788766 0.92301437539830 15.999 > 1 35 O 0.44064170495433 0.60860997788766 0.92301437539830 15.999 > 1 36 O 0.94064170495433 0.60860997788766 0.92301437539830 15.999 > 1 37 O 0.14139002211234 0.44064170495433 0.67301437539830 15.999 > 5 38 O 0.64139002211234 0.44064170495433 0.67301437539830 15.999 > 5 39 O 0.14139002211234 0.94064170495433 0.67301437539830 15.999 > 5 40 O 0.64139002211234 0.94064170495433 0.67301437539830 15.999 > 5 41 O 0.35860997788766 0.05935829504567 0.67301437539830 15.999 > 9 42 O 0.85860997788766 0.05935829504567 0.67301437539830 15.999 > 9 43 O 0.35860997788766 0.55935829504567 0.67301437539830 15.999 > 9 44 O 0.85860997788766 0.55935829504567 0.67301437539830 15.999 > 9 45 O 0.05935829504567 0.39139002211234 0.92301437539830 15.999 > 13 46 O 0.55935829504567 0.39139002211234 0.92301437539830 15.999 > 13 47 O 0.05935829504567 0.89139002211234 0.92301437539830 15.999 > 13 48 O 0.55935829504567 0.89139002211234 0.92301437539830 15.999 > 13 49 O 0.19064170495433 0.10860997788766 0.82698562460170 15.999 > 17 50 O 0.69064170495433 0.10860997788766 0.82698562460170 15.999 > 17 51 O 0.19064170495433 0.60860997788766 0.82698562460170 15.999 > 17 52 O 0.69064170495433 0.60860997788766 0.82698562460170 15.999 > 17 53 O 0.14139002211234 0.19064170495433 0.57698562460170 15.999 > 21 54 O 0.64139002211234 0.19064170495433 0.57698562460170 15.999 > 21 55 O 0.14139002211234 0.69064170495433 0.57698562460170 15.999 > 21 56 O 0.64139002211234 0.69064170495433 0.57698562460170 15.999 > 21 57 O 0.35860997788766 0.30935829504567 0.57698562460170 15.999 > 25 58 O 0.85860997788766 0.30935829504567 0.57698562460170 15.999 > 25 59 O 0.35860997788766 0.80935829504567 0.57698562460170 15.999 > 25 60 O 0.85860997788766 0.80935829504567 0.57698562460170 15.999 > 25 61 O 0.30935829504567 0.39139002211234 0.82698562460170 15.999 > 29 62 O 0.80935829504567 0.39139002211234 0.82698562460170 15.999 > 29 63 O 0.30935829504567 0.89139002211234 0.82698562460170 15.999 > 29 64 O 0.80935829504567 0.89139002211234 0.82698562460170 15.999 > 29 65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 69 73 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 74 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 75 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 76 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 77 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 69 81 Tc 0.00000000000000 0.00000000000000 0.00000000000000 98.000 > 81 82 Tc 0.50000000000000 0.00000000000000 0.00000000000000 98.000 > 81 83 Tc 0.00000000000000 0.50000000000000 0.00000000000000 98.000 > 81 84 Tc 0.50000000000000 0.50000000000000 0.00000000000000 98.000 > 81 85 Tc 0.00000000000000 0.25000000000000 0.25000000000000 98.000 > 85 86 Tc 0.50000000000000 0.25000000000000 0.25000000000000 98.000 > 85 87 Tc 0.00000000000000 0.75000000000000 0.25000000000000 98.000 > 85 88 Tc 0.50000000000000 0.75000000000000 0.25000000000000 98.000 > 85 89 Tc 0.25000000000000 0.25000000000000 0.50000000000000 98.000 > 81 90 Tc 0.75000000000000 0.25000000000000 0.50000000000000 98.000 > 81 91 Tc 0.25000000000000 0.75000000000000 0.50000000000000 98.000 > 81 92 Tc 0.75000000000000 0.75000000000000 0.50000000000000 98.000 > 81 93 Tc 0.25000000000000 0.00000000000000 0.75000000000000 98.000 > 85 94 Tc 0.75000000000000 0.00000000000000 0.75000000000000 98.000 > 85 95 Tc 0.25000000000000 0.50000000000000 0.75000000000000 98.000 > 85 96 Tc 0.75000000000000 0.50000000000000 0.75000000000000 98.000 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7274719 -0.0000017 0.0000000 0.0000017 2.7274719 0.0000000 0.0000000 0.0000000 2.8784960 -------------------------- Born effective charges -------------------------- 1 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 2 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 3 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 4 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 5 O -0.8233348 0.4600418 0.4425857 0.5136737 -1.3411818 -0.6124472 0.4089764 -0.7081677 -1.1951021 6 O -1.3411818 -0.5136737 0.6124472 -0.4600418 -0.8233348 0.4425857 0.7081677 0.4089764 -1.1951021 7 O -1.3411818 -0.5136737 -0.6124472 -0.4600418 -0.8233348 -0.4425857 -0.7081677 -0.4089764 -1.1951021 8 O -0.8233348 0.4600418 -0.4425857 0.5136737 -1.3411818 0.6124472 -0.4089764 0.7081677 -1.1951021 9 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 10 K 1.4252468 -0.0603441 0.0000000 0.0603441 1.4252468 0.0000000 -0.0000000 0.0000000 1.3151885 11 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 12 Tc 2.9037864 0.1676078 0.0000000 -0.1676078 2.9037864 0.0000000 -0.0000000 0.0000000 3.4652199 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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: 0.70, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) --------------------