element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 19:33:35 -74.810604 10.0772 BFGS: 1 19:33:35 -76.218152 2.2503 BFGS: 2 19:33:35 -76.984654 2.1106 BFGS: 3 19:33:35 -77.951520 1.8078 BFGS: 4 19:33:35 -78.715038 1.3824 BFGS: 5 19:33:35 -79.189049 1.2954 BFGS: 6 19:33:35 -79.423806 1.2052 BFGS: 7 19:33:35 -78.824049 16.7816 BFGS: 8 19:33:35 -79.489773 1.0866 BFGS: 9 19:33:35 -79.531939 1.0167 BFGS: 10 19:33:35 -79.618640 0.8924 BFGS: 11 19:33:35 -79.692875 0.7520 BFGS: 12 19:33:35 -79.756444 0.8015 BFGS: 13 19:33:35 -79.808176 0.5663 BFGS: 14 19:33:35 -79.811673 2.7458 BFGS: 15 19:33:35 -79.841768 0.4165 BFGS: 16 19:33:35 -79.848021 0.2883 BFGS: 17 19:33:35 -79.855998 0.5206 BFGS: 18 19:33:35 -79.862954 0.5819 BFGS: 19 19:33:35 -79.870053 0.4166 BFGS: 20 19:33:35 -79.878114 0.2118 BFGS: 21 19:33:35 -79.885198 0.2348 BFGS: 22 19:33:35 -79.889802 0.3507 BFGS: 23 19:33:35 -79.893249 0.3492 BFGS: 24 19:33:35 -79.897211 0.2570 BFGS: 25 19:33:35 -79.901852 0.1820 BFGS: 26 19:33:35 -79.906240 0.2349 BFGS: 27 19:33:35 -79.909195 0.2209 BFGS: 28 19:33:35 -79.911099 0.1989 BFGS: 29 19:33:36 -79.913353 0.1741 BFGS: 30 19:33:36 -79.917403 0.2361 BFGS: 31 19:33:36 -79.922610 0.2830 BFGS: 32 19:33:36 -79.927951 0.2616 BFGS: 33 19:33:36 -79.932554 0.1650 BFGS: 34 19:33:36 -79.934085 0.0405 BFGS: 35 19:33:36 -79.934200 0.0119 BFGS: 36 19:33:36 -79.934222 0.0245 BFGS: 37 19:33:36 -79.934222 0.0101 BFGS: 38 19:33:36 -79.934223 0.0020 BFGS: 39 19:33:36 -79.934223 0.0016 BFGS: 40 19:33:36 -79.934223 0.0003 BFGS: 41 19:33:36 -79.934223 0.0000 BFGS: 42 19:33:36 -79.934223 0.0000 BFGS: 43 19:33:36 -79.934223 0.0000 BFGS: 44 19:33:36 -79.934223 0.0000 BFGS: 45 19:33:36 -79.934223 0.0000 Minimization converged after 45 steps. Maximum force component: 9.928883756837872e-10 eV/Angstrom Maximum stress component: 1.060636898198483e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.14672844e-01 6.14009253e-01 9.21663224e-02] [1.85327156e-01 8.85990747e-01 5.92166322e-01] [6.85327156e-01 6.14009253e-01 4.07833678e-01] [8.14672844e-01 8.85990747e-01 9.07833678e-01] [6.85327156e-01 3.85990747e-01 9.07833678e-01] [8.14672844e-01 1.14009253e-01 4.07833678e-01] [3.14672844e-01 3.85990747e-01 5.92166322e-01] [1.85327156e-01 1.14009253e-01 9.21663224e-02] [2.14666577e-33 8.14949955e-01 2.50000000e-01] [5.00000000e-01 6.85050045e-01 7.50000000e-01] [0.00000000e+00 1.85050045e-01 7.50000000e-01] [5.00000000e-01 3.14949955e-01 2.50000000e-01]] cellpar = Cell([[3.7768915358418544, -7.16891793713571e-36, 0.0], [-9.02187053811889e-35, 4.980523731497111, 0.0], [0.0, 0.0, 4.687084497806374]]) forces = [[ 9.92888376e-10 -9.56859928e-10 -5.76834555e-10] [-9.92888376e-10 9.56859928e-10 -5.76834555e-10] [-9.92888376e-10 -9.56859928e-10 5.76834555e-10] [ 9.92888376e-10 9.56859928e-10 5.76834555e-10] [-9.92888376e-10 9.56859928e-10 5.76834555e-10] [ 9.92888376e-10 -9.56859928e-10 5.76834555e-10] [ 9.92888376e-10 9.56859928e-10 -5.76834555e-10] [-9.92888376e-10 -9.56859928e-10 -5.76834555e-10] [ 7.44860519e-31 1.88682264e-10 0.00000000e+00] [-7.44860519e-31 -1.88682264e-10 0.00000000e+00] [-7.44860519e-31 -1.88682264e-10 9.24364430e-31] [ 7.44860519e-31 1.88682264e-10 0.00000000e+00]] stress = [ 1.02884063e-10 1.06063690e-10 6.20654892e-11 0.00000000e+00 0.00000000e+00 -4.19363769e-32] energy per atom = -6.66118527729621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0