element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] 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 = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 16:25:36 102.746239 34.024401 BFGS: 1 16:25:36 97.892404 31.898552 BFGS: 2 16:25:36 93.322625 30.034800 BFGS: 3 16:25:36 89.161613 28.627182 BFGS: 4 16:25:36 85.347259 27.306626 BFGS: 5 16:25:36 81.793989 26.109837 BFGS: 6 16:25:36 78.398675 25.032458 BFGS: 7 16:25:36 75.073855 23.978298 BFGS: 8 16:25:36 71.825483 22.947941 BFGS: 9 16:25:36 68.658674 22.008780 BFGS: 10 16:25:36 65.577750 21.173299 BFGS: 11 16:25:36 62.586295 20.345887 BFGS: 12 16:25:36 59.684828 19.528065 BFGS: 13 16:25:36 56.887854 18.731250 BFGS: 14 16:25:36 54.206643 17.961647 BFGS: 15 16:25:36 51.637104 17.218021 BFGS: 16 16:25:36 49.175350 16.499212 BFGS: 17 16:25:36 46.817678 15.804128 BFGS: 18 16:25:36 44.560563 15.131741 BFGS: 19 16:25:36 42.400638 14.481081 BFGS: 20 16:25:36 40.334693 13.851229 BFGS: 21 16:25:36 38.359658 13.241320 BFGS: 22 16:25:36 36.472599 12.650533 BFGS: 23 16:25:36 34.670707 12.078093 BFGS: 24 16:25:36 32.951292 11.523262 BFGS: 25 16:25:36 31.311776 10.985342 BFGS: 26 16:25:36 29.749688 10.463671 BFGS: 27 16:25:36 28.262656 9.957617 BFGS: 28 16:25:36 26.848404 9.466583 BFGS: 29 16:25:36 25.504743 8.989999 BFGS: 30 16:25:36 24.228381 8.589485 BFGS: 31 16:25:36 23.005412 8.255285 BFGS: 32 16:25:36 21.829102 7.926047 BFGS: 33 16:25:36 20.699077 7.601779 BFGS: 34 16:25:36 19.634079 7.288180 BFGS: 35 16:25:36 18.634829 6.986032 BFGS: 36 16:25:36 17.697054 6.694644 BFGS: 37 16:25:36 16.816878 6.413389 BFGS: 38 16:25:36 15.990770 6.141696 BFGS: 39 16:25:36 15.215505 5.879043 BFGS: 40 16:25:36 14.488124 5.624953 BFGS: 41 16:25:36 13.805908 5.378987 BFGS: 42 16:25:36 13.165343 5.155137 BFGS: 43 16:25:36 12.551765 4.956573 BFGS: 44 16:25:36 11.956867 4.762299 BFGS: 45 16:25:36 11.380481 4.572213 BFGS: 46 16:25:36 10.822432 4.386215 BFGS: 47 16:25:36 10.282541 4.204204 BFGS: 48 16:25:36 9.760624 4.026087 BFGS: 49 16:25:36 9.256494 3.851767 BFGS: 50 16:25:36 8.769963 3.681154 BFGS: 51 16:25:36 8.300838 3.514158 BFGS: 52 16:25:36 7.848927 3.350690 BFGS: 53 16:25:36 7.414037 3.190666 BFGS: 54 16:25:36 6.995976 3.034000 BFGS: 55 16:25:36 6.594551 2.880612 BFGS: 56 16:25:36 6.209569 2.730422 BFGS: 57 16:25:36 5.840841 2.583350 BFGS: 58 16:25:36 5.488178 2.439321 BFGS: 59 16:25:36 5.151394 2.298261 BFGS: 60 16:25:36 4.830305 2.167406 BFGS: 61 16:25:36 4.524730 2.059328 BFGS: 62 16:25:36 4.234492 1.952977 BFGS: 63 16:25:36 3.959418 1.848312 BFGS: 64 16:25:36 3.699338 1.745289 BFGS: 65 16:25:36 3.452074 1.672142 BFGS: 66 16:25:36 3.214617 1.605089 BFGS: 67 16:25:36 2.986859 1.539232 BFGS: 68 16:25:36 2.768653 1.474544 BFGS: 69 16:25:36 2.560364 1.411157 BFGS: 70 16:25:36 2.362212 1.349174 BFGS: 71 16:25:36 2.173937 1.288555 BFGS: 72 16:25:36 1.995284 1.229263 BFGS: 73 16:25:36 1.826009 1.171261 BFGS: 74 16:25:36 1.665871 1.114514 BFGS: 75 16:25:36 1.514642 1.058986 BFGS: 76 16:25:36 1.372095 1.004645 BFGS: 77 16:25:36 1.238012 0.951460 BFGS: 78 16:25:36 1.112181 0.899400 BFGS: 79 16:25:36 0.994396 0.848434 BFGS: 80 16:25:36 0.884453 0.798535 BFGS: 81 16:25:36 0.782157 0.749674 BFGS: 82 16:25:36 0.687316 0.701824 BFGS: 83 16:25:36 0.599741 0.654961 BFGS: 84 16:25:36 0.519250 0.609059 BFGS: 85 16:25:36 0.445661 0.564094 BFGS: 86 16:25:36 0.378796 0.520043 BFGS: 87 16:25:36 0.318482 0.476884 BFGS: 88 16:25:36 0.264544 0.434595 BFGS: 89 16:25:36 0.216811 0.393157 BFGS: 90 16:25:36 0.175109 0.352549 BFGS: 91 16:25:36 0.139238 0.312754 BFGS: 92 16:25:36 0.108065 0.273747 BFGS: 93 16:25:36 0.081002 0.235481 BFGS: 94 16:25:36 0.057970 0.197937 BFGS: 95 16:25:36 0.038892 0.161100 BFGS: 96 16:25:36 0.023694 0.124952 BFGS: 97 16:25:36 0.012304 0.089477 BFGS: 98 16:25:36 0.004649 0.054661 BFGS: 99 16:25:36 0.000661 0.020487 BFGS: 100 16:25:36 0.000000 0.000304 BFGS: 101 16:25:36 0.000000 0.000002 BFGS: 102 16:25:36 -0.000000 0.000000 Minimization converged after 102 steps. Maximum force component: 4.907969039949585e-32 eV/Angstrom Maximum stress component: 1.9718562615315406e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.68688418e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.37971108e-32 7.50000000e-01]] cellpar = Cell([[10.618180094965176, 1.1150984766639364e-34, -1.2384707257145216e-35], [-4.2484300357859783e-35, 10.618180094965178, -3.4409211183222507e-17], [-2.3695318495307435e-35, -1.9276314609118676e-17, 5.746042626020045]]) forces = [[ 3.27197936e-32 -4.90796904e-32 1.10664756e-33] [ 3.27197936e-32 1.63598968e-32 1.10664756e-33] [-3.27197936e-32 4.90796904e-32 1.10664756e-33] [-3.27197936e-32 -1.63598968e-32 1.10664756e-33]] stress = [-1.97185626e-12 -1.97185626e-12 -2.88723923e-13 -2.18137744e-28 1.59396456e-38 3.63307775e-54] energy per atom = -8.881784197001252e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0