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 15:47:24 -147.448271 3.7819 BFGS: 1 15:47:24 -148.605324 1.6491 BFGS: 2 15:47:24 -149.109477 1.0787 BFGS: 3 15:47:24 -149.327541 0.6352 BFGS: 4 15:47:24 -149.395430 0.4731 BFGS: 5 15:47:24 -149.472019 0.4242 BFGS: 6 15:47:25 -149.510059 0.3219 BFGS: 7 15:47:25 -149.526465 0.3017 BFGS: 8 15:47:25 -149.530410 0.3304 BFGS: 9 15:47:25 -149.534792 0.3451 BFGS: 10 15:47:25 -149.544643 0.3518 BFGS: 11 15:47:25 -149.556497 0.3392 BFGS: 12 15:47:25 -149.568667 0.3295 BFGS: 13 15:47:25 -149.580865 0.3089 BFGS: 14 15:47:25 -149.592616 0.2737 BFGS: 15 15:47:25 -149.603578 0.2805 BFGS: 16 15:47:25 -149.613580 0.2786 BFGS: 17 15:47:25 -149.622584 0.2694 BFGS: 18 15:47:25 -149.630629 0.2536 BFGS: 19 15:47:26 -149.637791 0.2311 BFGS: 20 15:47:26 -149.644154 0.2019 BFGS: 21 15:47:26 -149.649802 0.1688 BFGS: 22 15:47:26 -149.654822 0.1858 BFGS: 23 15:47:26 -149.659333 0.2070 BFGS: 24 15:47:26 -149.663181 0.2306 BFGS: 25 15:47:26 -149.666280 0.2432 BFGS: 26 15:47:26 -149.670908 0.2507 BFGS: 27 15:47:26 -149.675073 0.2442 BFGS: 28 15:47:26 -149.681651 0.2227 BFGS: 29 15:47:26 -149.689320 0.2297 BFGS: 30 15:47:26 -149.696553 0.2473 BFGS: 31 15:47:27 -149.703600 0.2494 BFGS: 32 15:47:27 -149.710403 0.2419 BFGS: 33 15:47:27 -149.716853 0.2282 BFGS: 34 15:47:27 -149.722848 0.2102 BFGS: 35 15:47:27 -149.728304 0.1894 BFGS: 36 15:47:27 -149.733161 0.1666 BFGS: 37 15:47:27 -149.737380 0.1426 BFGS: 38 15:47:27 -149.740942 0.1177 BFGS: 39 15:47:27 -149.743838 0.0924 BFGS: 40 15:47:27 -149.746073 0.0798 BFGS: 41 15:47:27 -149.747661 0.0829 BFGS: 42 15:47:28 -149.748636 0.0859 BFGS: 43 15:47:28 -149.749078 0.0886 BFGS: 44 15:47:28 -149.749256 0.0890 BFGS: 45 15:47:28 -149.750404 0.0896 BFGS: 46 15:47:28 -149.752073 0.0887 BFGS: 47 15:47:28 -149.754446 0.0862 BFGS: 48 15:47:28 -149.757100 0.0888 BFGS: 49 15:47:28 -149.759943 0.0968 BFGS: 50 15:47:28 -149.762921 0.1013 BFGS: 51 15:47:28 -149.765976 0.1030 BFGS: 52 15:47:28 -149.769052 0.1024 BFGS: 53 15:47:28 -149.772092 0.0998 BFGS: 54 15:47:28 -149.775043 0.0954 BFGS: 55 15:47:28 -149.777851 0.0894 BFGS: 56 15:47:28 -149.780467 0.0821 BFGS: 57 15:47:28 -149.782846 0.0735 BFGS: 58 15:47:29 -149.784943 0.0637 BFGS: 59 15:47:29 -149.786719 0.0528 BFGS: 60 15:47:29 -149.788134 0.0408 BFGS: 61 15:47:29 -149.789146 0.0276 BFGS: 62 15:47:29 -149.789709 0.0127 BFGS: 63 15:47:29 -149.789805 0.0028 BFGS: 64 15:47:29 -149.789807 0.0019 BFGS: 65 15:47:30 -149.789810 0.0001 BFGS: 66 15:47:30 -149.789810 0.0000 BFGS: 67 15:47:30 -149.789810 0.0000 BFGS: 68 15:47:30 -149.789810 0.0000 BFGS: 69 15:47:30 -149.789810 0.0000 BFGS: 70 15:47:30 -149.789810 0.0000 BFGS: 71 15:47:31 -149.789810 0.0000 BFGS: 72 15:47:31 -149.789810 0.0000 BFGS: 73 15:47:31 -149.789810 0.0000 BFGS: 74 15:47:32 -149.789810 0.0000 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