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 15:30:44 110.142726 37.362722 BFGS: 1 15:30:44 104.698495 35.326148 BFGS: 2 15:30:44 99.536274 33.515151 BFGS: 3 15:30:44 94.640526 31.772603 BFGS: 4 15:30:44 90.001234 30.095225 BFGS: 5 15:30:44 85.608854 28.479929 BFGS: 6 15:30:44 81.454296 26.923804 BFGS: 7 15:30:44 77.528891 25.424110 BFGS: 8 15:30:44 73.824371 23.978259 BFGS: 9 15:30:44 70.332843 22.583809 BFGS: 10 15:30:44 67.046773 21.238454 BFGS: 11 15:30:44 63.958961 19.940014 BFGS: 12 15:30:44 61.062526 18.686426 BFGS: 13 15:30:44 58.350320 17.538626 BFGS: 14 15:30:44 55.769104 16.881244 BFGS: 15 15:30:44 53.284871 16.245359 BFGS: 16 15:30:44 50.894466 15.630072 BFGS: 17 15:30:44 48.594862 15.034532 BFGS: 18 15:30:44 46.383159 14.457927 BFGS: 19 15:30:44 44.256575 13.899492 BFGS: 20 15:30:44 42.212440 13.358494 BFGS: 21 15:30:44 40.248190 12.834240 BFGS: 22 15:30:44 38.361363 12.326071 BFGS: 23 15:30:44 36.549595 11.833357 BFGS: 24 15:30:44 34.810613 11.355500 BFGS: 25 15:30:44 33.142231 10.891932 BFGS: 26 15:30:44 31.542346 10.442108 BFGS: 27 15:30:44 30.008937 10.005512 BFGS: 28 15:30:44 28.540056 9.581650 BFGS: 29 15:30:44 27.133828 9.170051 BFGS: 30 15:30:44 25.788449 8.770265 BFGS: 31 15:30:44 24.502180 8.381862 BFGS: 32 15:30:44 23.273342 8.004432 BFGS: 33 15:30:44 22.100321 7.637584 BFGS: 34 15:30:44 20.981161 7.302345 BFGS: 35 15:30:44 19.905503 7.040957 BFGS: 36 15:30:44 18.868520 6.786639 BFGS: 37 15:30:44 17.869170 6.539147 BFGS: 38 15:30:44 16.906446 6.298249 BFGS: 39 15:30:44 15.979377 6.063722 BFGS: 40 15:30:44 15.087022 5.835351 BFGS: 41 15:30:44 14.228474 5.612931 BFGS: 42 15:30:44 13.402854 5.396267 BFGS: 43 15:30:44 12.609315 5.185168 BFGS: 44 15:30:45 11.847035 4.979454 BFGS: 45 15:30:45 11.115218 4.778952 BFGS: 46 15:30:45 10.413097 4.583493 BFGS: 47 15:30:45 9.739926 4.392918 BFGS: 48 15:30:45 9.094985 4.207072 BFGS: 49 15:30:45 8.477576 4.025807 BFGS: 50 15:30:45 7.887021 3.848981 BFGS: 51 15:30:45 7.322666 3.676456 BFGS: 52 15:30:45 6.783876 3.508101 BFGS: 53 15:30:45 6.270034 3.343789 BFGS: 54 15:30:45 5.780543 3.183397 BFGS: 55 15:30:45 5.314824 3.026808 BFGS: 56 15:30:45 4.872316 2.873908 BFGS: 57 15:30:45 4.452473 2.724589 BFGS: 58 15:30:45 4.054766 2.578745 BFGS: 59 15:30:45 3.678681 2.436274 BFGS: 60 15:30:45 3.323720 2.297079 BFGS: 61 15:30:45 2.989398 2.161065 BFGS: 62 15:30:45 2.675246 2.028141 BFGS: 63 15:30:45 2.380806 1.898219 BFGS: 64 15:30:45 2.105634 1.771215 BFGS: 65 15:30:45 1.849299 1.647047 BFGS: 66 15:30:45 1.611382 1.525635 BFGS: 67 15:30:45 1.391474 1.406904 BFGS: 68 15:30:45 1.189180 1.290779 BFGS: 69 15:30:45 1.004114 1.177189 BFGS: 70 15:30:45 0.835900 1.066065 BFGS: 71 15:30:45 0.684175 0.957340 BFGS: 72 15:30:45 0.548582 0.850950 BFGS: 73 15:30:45 0.428776 0.746833 BFGS: 74 15:30:45 0.324421 0.644929 BFGS: 75 15:30:45 0.235190 0.545178 BFGS: 76 15:30:45 0.160763 0.447525 BFGS: 77 15:30:45 0.100830 0.351915 BFGS: 78 15:30:45 0.055089 0.258294 BFGS: 79 15:30:45 0.023245 0.166613 BFGS: 80 15:30:45 0.005010 0.076820 BFGS: 81 15:30:45 0.000002 0.001463 BFGS: 82 15:30:45 0.000000 0.000013 BFGS: 83 15:30:45 -0.000000 0.000000 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