element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 13:34:38 -147.448271 3.781884 BFGS: 1 13:34:39 -148.605324 1.649054 BFGS: 2 13:34:39 -149.109477 1.078717 BFGS: 3 13:34:39 -149.327541 0.635231 BFGS: 4 13:34:39 -149.395430 0.473130 BFGS: 5 13:34:39 -149.472019 0.424228 BFGS: 6 13:34:39 -149.510059 0.321884 BFGS: 7 13:34:39 -149.526465 0.301697 BFGS: 8 13:34:39 -149.530410 0.330421 BFGS: 9 13:34:39 -149.534792 0.345099 BFGS: 10 13:34:39 -149.544643 0.351845 BFGS: 11 13:34:39 -149.556497 0.339166 BFGS: 12 13:34:39 -149.568667 0.329486 BFGS: 13 13:34:39 -149.580865 0.308885 BFGS: 14 13:34:39 -149.592616 0.273713 BFGS: 15 13:34:39 -149.603578 0.280488 BFGS: 16 13:34:39 -149.613580 0.278648 BFGS: 17 13:34:39 -149.622584 0.269448 BFGS: 18 13:34:39 -149.630629 0.253552 BFGS: 19 13:34:39 -149.637791 0.231129 BFGS: 20 13:34:39 -149.644154 0.201861 BFGS: 21 13:34:39 -149.649802 0.168822 BFGS: 22 13:34:39 -149.654822 0.185814 BFGS: 23 13:34:39 -149.659333 0.206989 BFGS: 24 13:34:39 -149.663181 0.230571 BFGS: 25 13:34:39 -149.666280 0.243185 BFGS: 26 13:34:39 -149.670908 0.250693 BFGS: 27 13:34:39 -149.675073 0.244210 BFGS: 28 13:34:39 -149.681651 0.222700 BFGS: 29 13:34:39 -149.689320 0.229697 BFGS: 30 13:34:39 -149.696553 0.247317 BFGS: 31 13:34:39 -149.703600 0.249357 BFGS: 32 13:34:39 -149.710403 0.241912 BFGS: 33 13:34:39 -149.716853 0.228195 BFGS: 34 13:34:39 -149.722848 0.210223 BFGS: 35 13:34:39 -149.728304 0.189371 BFGS: 36 13:34:39 -149.733161 0.166593 BFGS: 37 13:34:39 -149.737380 0.142555 BFGS: 38 13:34:39 -149.740942 0.117721 BFGS: 39 13:34:40 -149.743838 0.092412 BFGS: 40 13:34:40 -149.746073 0.079774 BFGS: 41 13:34:40 -149.747661 0.082931 BFGS: 42 13:34:40 -149.748636 0.085925 BFGS: 43 13:34:40 -149.749078 0.088585 BFGS: 44 13:34:40 -149.749256 0.088987 BFGS: 45 13:34:40 -149.750404 0.089565 BFGS: 46 13:34:40 -149.752073 0.088679 BFGS: 47 13:34:40 -149.754446 0.086232 BFGS: 48 13:34:40 -149.757100 0.088801 BFGS: 49 13:34:40 -149.759943 0.096759 BFGS: 50 13:34:40 -149.762921 0.101302 BFGS: 51 13:34:40 -149.765976 0.103049 BFGS: 52 13:34:40 -149.769052 0.102439 BFGS: 53 13:34:40 -149.772092 0.099800 BFGS: 54 13:34:40 -149.775043 0.095393 BFGS: 55 13:34:40 -149.777851 0.089428 BFGS: 56 13:34:40 -149.780467 0.082074 BFGS: 57 13:34:40 -149.782846 0.073463 BFGS: 58 13:34:40 -149.784943 0.063687 BFGS: 59 13:34:40 -149.786719 0.052798 BFGS: 60 13:34:40 -149.788134 0.040790 BFGS: 61 13:34:40 -149.789146 0.027560 BFGS: 62 13:34:40 -149.789709 0.012747 BFGS: 63 13:34:40 -149.789805 0.002835 BFGS: 64 13:34:40 -149.789807 0.001873 BFGS: 65 13:34:40 -149.789810 0.000067 BFGS: 66 13:34:40 -149.789810 0.000031 BFGS: 67 13:34:40 -149.789810 0.000010 BFGS: 68 13:34:40 -149.789810 0.000008 BFGS: 69 13:34:40 -149.789810 0.000003 BFGS: 70 13:34:40 -149.789810 0.000001 BFGS: 71 13:34:40 -149.789810 0.000000 BFGS: 72 13:34:40 -149.789810 0.000000 BFGS: 73 13:34:40 -149.789810 0.000000 BFGS: 74 13:34:40 -149.789810 0.000000 Minimization converged after 74 steps. Maximum force component: 4.753680024052396e-09 eV/Angstrom Maximum stress component: 8.194169098214704e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.34900076e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.34900076e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.35825640e-01 2.50000000e-01] [5.00000000e-01 6.64174360e-01 2.50000000e-01] [4.84143386e-33 6.64174360e-01 7.50000000e-01] [5.00000000e-01 3.35825640e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.61854772e-01] [7.50000000e-01 8.52824026e-36 6.38145228e-01] [7.50000000e-01 3.94083747e-36 1.38145228e-01] [2.50000000e-01 0.00000000e+00 3.61854772e-01] [8.22377089e-02 7.59142220e-01 8.93473924e-01] [4.17762291e-01 2.40857780e-01 8.93473924e-01] [9.17762291e-01 7.59142220e-01 6.06526076e-01] [5.82237709e-01 2.40857780e-01 6.06526076e-01] [9.17762291e-01 2.40857780e-01 1.06526076e-01] [5.82237709e-01 7.59142220e-01 1.06526076e-01] [8.22377089e-02 2.40857780e-01 3.93473924e-01] [4.17762291e-01 7.59142220e-01 3.93473924e-01]] cellpar = Cell([[7.49513272701511, 9.873197274868895e-36, 0.0], [2.6235988246224664e-36, 4.403255490305331, 0.0], [0.0, 0.0, 10.154579182703245]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.47815430e-30 1.19894879e-09 -2.00263763e-30] [ 2.95630859e-30 -1.19894879e-09 0.00000000e+00] [ 3.32584717e-30 -1.19894879e-09 -2.50329704e-30] [ 7.14371590e-46 1.19894879e-09 -1.00131882e-30] [ 0.00000000e+00 0.00000000e+00 -8.58671731e-10] [ 7.39077148e-31 -8.68389028e-31 8.58671731e-10] [-1.03482727e-66 -1.73677806e-30 8.58671731e-10] [ 1.03482727e-66 1.73677806e-30 -8.58671731e-10] [-1.14318517e-09 -4.75368002e-09 1.93203494e-09] [ 1.14318517e-09 4.75368002e-09 1.93203494e-09] [ 1.14318517e-09 -4.75368002e-09 -1.93203494e-09] [-1.14318517e-09 4.75368002e-09 -1.93203494e-09] [ 1.14318517e-09 4.75368002e-09 -1.93203494e-09] [-1.14318517e-09 -4.75368002e-09 -1.93203494e-09] [-1.14318517e-09 4.75368002e-09 1.93203494e-09] [ 1.14318517e-09 -4.75368002e-09 1.93203494e-09]] stress = [-8.19416910e-11 -1.89187815e-11 1.60867134e-11 0.00000000e+00 0.00000000e+00 4.49329464e-47] energy per atom = -6.241242082092952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0