element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 14:54:09 -14.904253 0.546059 BFGS: 1 14:54:09 -14.921021 0.498918 BFGS: 2 14:54:09 -14.999373 0.374499 BFGS: 3 14:54:09 -15.030133 0.443028 BFGS: 4 14:54:09 -15.045438 0.416355 BFGS: 5 14:54:09 -15.096685 0.359941 BFGS: 6 14:54:09 -15.133474 0.369164 BFGS: 7 14:54:09 -15.160435 0.375843 BFGS: 8 14:54:09 -15.183206 0.416538 BFGS: 9 14:54:09 -15.205793 0.510979 BFGS: 10 14:54:09 -15.229879 0.583018 BFGS: 11 14:54:09 -15.255793 0.635761 BFGS: 12 14:54:09 -15.283295 0.674713 BFGS: 13 14:54:09 -15.312096 0.703572 BFGS: 14 14:54:09 -15.341838 0.727554 BFGS: 15 14:54:09 -15.372416 0.748748 BFGS: 16 14:54:09 -15.403660 0.769279 BFGS: 17 14:54:09 -15.435246 0.790309 BFGS: 18 14:54:09 -15.473940 0.823207 BFGS: 19 14:54:09 -15.534193 0.873914 BFGS: 20 14:54:09 -15.633341 0.915135 BFGS: 21 14:54:09 -15.751622 0.880205 BFGS: 22 14:54:09 -15.861609 0.747856 BFGS: 23 14:54:09 -15.939614 0.577714 BFGS: 24 14:54:09 -15.994039 0.415212 BFGS: 25 14:54:09 -16.034984 0.342402 BFGS: 26 14:54:09 -16.068246 0.326849 BFGS: 27 14:54:09 -16.096685 0.307477 BFGS: 28 14:54:09 -16.121611 0.285667 BFGS: 29 14:54:09 -16.143567 0.262186 BFGS: 30 14:54:09 -16.162899 0.237572 BFGS: 31 14:54:09 -16.179820 0.212139 BFGS: 32 14:54:09 -16.194539 0.208263 BFGS: 33 14:54:09 -16.207219 0.218464 BFGS: 34 14:54:09 -16.218039 0.223250 BFGS: 35 14:54:09 -16.227155 0.215262 BFGS: 36 14:54:09 -16.234746 0.200865 BFGS: 37 14:54:09 -16.240972 0.183406 BFGS: 38 14:54:09 -16.245999 0.200062 BFGS: 39 14:54:09 -16.249745 0.210488 BFGS: 40 14:54:09 -16.252143 0.204625 BFGS: 41 14:54:09 -16.255217 0.182796 BFGS: 42 14:54:09 -16.257624 0.155778 BFGS: 43 14:54:09 -16.260549 0.137393 BFGS: 44 14:54:09 -16.265285 0.132937 BFGS: 45 14:54:09 -16.271926 0.124588 BFGS: 46 14:54:09 -16.279836 0.114699 BFGS: 47 14:54:09 -16.288072 0.103948 BFGS: 48 14:54:09 -16.295762 0.092269 BFGS: 49 14:54:09 -16.302020 0.080436 BFGS: 50 14:54:09 -16.306631 0.068780 BFGS: 51 14:54:09 -16.309585 0.056620 BFGS: 52 14:54:09 -16.310844 0.042167 BFGS: 53 14:54:09 -16.310989 0.039781 BFGS: 54 14:54:09 -16.311241 0.036565 BFGS: 55 14:54:09 -16.311422 0.035258 BFGS: 56 14:54:09 -16.311569 0.035481 BFGS: 57 14:54:09 -16.311672 0.036624 BFGS: 58 14:54:09 -16.311782 0.037813 BFGS: 59 14:54:09 -16.311957 0.038573 BFGS: 60 14:54:09 -16.312315 0.037960 BFGS: 61 14:54:09 -16.313031 0.033606 BFGS: 62 14:54:09 -16.314067 0.035689 BFGS: 63 14:54:09 -16.315093 0.029199 BFGS: 64 14:54:09 -16.315730 0.013841 BFGS: 65 14:54:09 -16.315816 0.008354 BFGS: 66 14:54:09 -16.315830 0.008676 BFGS: 67 14:54:09 -16.315833 0.008703 BFGS: 68 14:54:09 -16.315846 0.008565 BFGS: 69 14:54:09 -16.315872 0.008057 BFGS: 70 14:54:09 -16.315930 0.006557 BFGS: 71 14:54:09 -16.316021 0.007035 BFGS: 72 14:54:09 -16.316105 0.004930 BFGS: 73 14:54:09 -16.316136 0.001627 BFGS: 74 14:54:09 -16.316140 0.000180 BFGS: 75 14:54:09 -16.316141 0.000024 BFGS: 76 14:54:09 -16.316141 0.000008 BFGS: 77 14:54:09 -16.316141 0.000003 BFGS: 78 14:54:09 -16.316141 0.000000 BFGS: 79 14:54:09 -16.316141 0.000000 BFGS: 80 14:54:09 -16.316141 0.000000 Minimization converged after 80 steps. Maximum force component: 2.996463646852864e-09 eV/Angstrom Maximum stress component: 9.113379485137851e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.86426239e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.12055468e-33 5.00000000e-01 1.32498752e-33] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.01637355e-01 2.50000000e-01] [1.72521455e-16 2.98362645e-01 7.50000000e-01] [8.19104321e-01 3.69381685e-01 5.64090580e-01] [1.80895679e-01 3.69381685e-01 9.35909420e-01] [1.80895679e-01 6.30618315e-01 4.35909420e-01] [8.19104321e-01 6.30618315e-01 6.40905799e-02]] cellpar = Cell([[5.1561873384341395, -3.1338775733031995e-18, 0.4234148477438969], [-4.6068865538168114e-18, 5.420704092662948, -1.740256207897052e-17], [-5.949339259199793, -2.1172172774659187e-17, 7.651309298185579]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.78428135e-27 2.09947892e-09 -6.74014142e-27] [ 1.78428135e-27 -2.09947892e-09 6.74014142e-27] [ 2.99646365e-09 1.71797141e-10 -7.50764084e-10] [-2.99646365e-09 1.71797141e-10 7.50764084e-10] [-2.99646365e-09 -1.71797141e-10 7.50764084e-10] [ 2.99646365e-09 -1.71797141e-10 -7.50764084e-10]] stress = [ 3.68208395e-11 -2.97789071e-14 -9.11337949e-11 -9.65014864e-32 -3.56648134e-11 4.31314470e-29] energy per atom = -1.35967838080136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0