element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:17:06 110.142726 37.3627 BFGS: 1 17:17:06 104.698495 35.3261 BFGS: 2 17:17:06 99.536274 33.5152 BFGS: 3 17:17:06 94.640526 31.7726 BFGS: 4 17:17:06 90.001234 30.0952 BFGS: 5 17:17:06 85.608854 28.4799 BFGS: 6 17:17:06 81.454296 26.9238 BFGS: 7 17:17:06 77.528891 25.4241 BFGS: 8 17:17:06 73.824371 23.9783 BFGS: 9 17:17:06 70.332843 22.5838 BFGS: 10 17:17:06 67.046773 21.2385 BFGS: 11 17:17:06 63.958961 19.9400 BFGS: 12 17:17:06 61.062526 18.6864 BFGS: 13 17:17:06 58.350320 17.5386 BFGS: 14 17:17:06 55.769104 16.8812 BFGS: 15 17:17:06 53.284871 16.2454 BFGS: 16 17:17:06 50.894466 15.6301 BFGS: 17 17:17:06 48.594862 15.0345 BFGS: 18 17:17:06 46.383159 14.4579 BFGS: 19 17:17:06 44.256575 13.8995 BFGS: 20 17:17:06 42.212440 13.3585 BFGS: 21 17:17:06 40.248190 12.8342 BFGS: 22 17:17:06 38.361363 12.3261 BFGS: 23 17:17:06 36.549595 11.8334 BFGS: 24 17:17:06 34.810613 11.3555 BFGS: 25 17:17:06 33.142231 10.8919 BFGS: 26 17:17:06 31.542346 10.4421 BFGS: 27 17:17:06 30.008937 10.0055 BFGS: 28 17:17:06 28.540056 9.5817 BFGS: 29 17:17:06 27.133828 9.1701 BFGS: 30 17:17:06 25.788449 8.7703 BFGS: 31 17:17:06 24.502180 8.3819 BFGS: 32 17:17:06 23.273342 8.0044 BFGS: 33 17:17:06 22.100321 7.6376 BFGS: 34 17:17:06 20.981161 7.3023 BFGS: 35 17:17:06 19.905503 7.0410 BFGS: 36 17:17:06 18.868520 6.7866 BFGS: 37 17:17:06 17.869170 6.5391 BFGS: 38 17:17:06 16.906446 6.2982 BFGS: 39 17:17:06 15.979377 6.0637 BFGS: 40 17:17:06 15.087022 5.8354 BFGS: 41 17:17:06 14.228474 5.6129 BFGS: 42 17:17:06 13.402854 5.3963 BFGS: 43 17:17:06 12.609315 5.1852 BFGS: 44 17:17:06 11.847035 4.9795 BFGS: 45 17:17:06 11.115218 4.7790 BFGS: 46 17:17:06 10.413097 4.5835 BFGS: 47 17:17:06 9.739926 4.3929 BFGS: 48 17:17:06 9.094985 4.2071 BFGS: 49 17:17:06 8.477576 4.0258 BFGS: 50 17:17:06 7.887021 3.8490 BFGS: 51 17:17:06 7.322666 3.6765 BFGS: 52 17:17:06 6.783876 3.5081 BFGS: 53 17:17:07 6.270034 3.3438 BFGS: 54 17:17:07 5.780543 3.1834 BFGS: 55 17:17:07 5.314824 3.0268 BFGS: 56 17:17:07 4.872316 2.8739 BFGS: 57 17:17:07 4.452473 2.7246 BFGS: 58 17:17:07 4.054766 2.5787 BFGS: 59 17:17:07 3.678681 2.4363 BFGS: 60 17:17:07 3.323720 2.2971 BFGS: 61 17:17:07 2.989398 2.1611 BFGS: 62 17:17:07 2.675246 2.0281 BFGS: 63 17:17:07 2.380806 1.8982 BFGS: 64 17:17:07 2.105634 1.7712 BFGS: 65 17:17:07 1.849299 1.6470 BFGS: 66 17:17:07 1.611382 1.5256 BFGS: 67 17:17:07 1.391474 1.4069 BFGS: 68 17:17:07 1.189180 1.2908 BFGS: 69 17:17:07 1.004114 1.1772 BFGS: 70 17:17:07 0.835900 1.0661 BFGS: 71 17:17:07 0.684175 0.9573 BFGS: 72 17:17:07 0.548582 0.8510 BFGS: 73 17:17:07 0.428776 0.7468 BFGS: 74 17:17:07 0.324421 0.6449 BFGS: 75 17:17:07 0.235190 0.5452 BFGS: 76 17:17:07 0.160763 0.4475 BFGS: 77 17:17:07 0.100830 0.3519 BFGS: 78 17:17:07 0.055089 0.2583 BFGS: 79 17:17:07 0.023245 0.1666 BFGS: 80 17:17:07 0.005010 0.0768 BFGS: 81 17:17:07 0.000002 0.0015 BFGS: 82 17:17:07 0.000000 0.0000 BFGS: 83 17:17:07 -0.000000 0.0000 Minimization converged after 83 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.8794197340513315e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[7.778174591794704, -5.859565275652884e-33, -2.0532643959596408e-32], [-6.495303954345118e-32, 7.778174591794704, 4.818497388334556e-17], [2.3196519896862517e-32, 4.8184973883345515e-17, 7.778174591794704]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.87941973e-11 -3.87941973e-11 -3.87941973e-11 2.60591444e-28 -1.25187662e-60 -3.17720368e-59] energy per atom = -1.3322676295501878e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0