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 10:53:55 -74.810604 10.077192 BFGS: 1 10:53:55 -76.218152 2.250328 BFGS: 2 10:53:55 -76.984654 2.110577 BFGS: 3 10:53:55 -77.951520 1.807824 BFGS: 4 10:53:55 -78.715038 1.382430 BFGS: 5 10:53:55 -79.189049 1.295422 BFGS: 6 10:53:55 -79.423806 1.205158 BFGS: 7 10:53:55 -78.824049 16.781574 BFGS: 8 10:53:55 -79.489773 1.086590 BFGS: 9 10:53:55 -79.531939 1.016667 BFGS: 10 10:53:55 -79.618640 0.892438 BFGS: 11 10:53:55 -79.692875 0.752008 BFGS: 12 10:53:55 -79.756444 0.801501 BFGS: 13 10:53:55 -79.808176 0.566291 BFGS: 14 10:53:55 -79.811673 2.745755 BFGS: 15 10:53:55 -79.841768 0.416545 BFGS: 16 10:53:55 -79.848021 0.288318 BFGS: 17 10:53:55 -79.855998 0.520586 BFGS: 18 10:53:55 -79.862954 0.581913 BFGS: 19 10:53:55 -79.870053 0.416573 BFGS: 20 10:53:55 -79.878114 0.211780 BFGS: 21 10:53:55 -79.885198 0.234755 BFGS: 22 10:53:55 -79.889802 0.350750 BFGS: 23 10:53:55 -79.893249 0.349191 BFGS: 24 10:53:55 -79.897211 0.256991 BFGS: 25 10:53:55 -79.901852 0.182011 BFGS: 26 10:53:55 -79.906240 0.234872 BFGS: 27 10:53:55 -79.909195 0.220905 BFGS: 28 10:53:55 -79.911099 0.198873 BFGS: 29 10:53:55 -79.913353 0.174051 BFGS: 30 10:53:55 -79.917403 0.236086 BFGS: 31 10:53:55 -79.922610 0.282987 BFGS: 32 10:53:55 -79.927951 0.261588 BFGS: 33 10:53:55 -79.932554 0.164951 BFGS: 34 10:53:55 -79.934085 0.040451 BFGS: 35 10:53:55 -79.934200 0.011920 BFGS: 36 10:53:55 -79.934222 0.024508 BFGS: 37 10:53:55 -79.934222 0.010057 BFGS: 38 10:53:55 -79.934223 0.001980 BFGS: 39 10:53:55 -79.934223 0.001616 BFGS: 40 10:53:55 -79.934223 0.000274 BFGS: 41 10:53:55 -79.934223 0.000036 BFGS: 42 10:53:55 -79.934223 0.000010 BFGS: 43 10:53:55 -79.934223 0.000001 BFGS: 44 10:53:55 -79.934223 0.000000 BFGS: 45 10:53:55 -79.934223 0.000000 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