element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 19:36:25 -19.976924 1.3493 BFGS: 1 19:36:25 -20.149813 1.2602 BFGS: 2 19:36:25 -20.557188 1.3137 BFGS: 3 19:36:25 -20.883793 1.3528 BFGS: 4 19:36:25 -21.149298 1.3760 BFGS: 5 19:36:25 -21.369695 1.3834 BFGS: 6 19:36:25 -21.553472 1.3747 BFGS: 7 19:36:25 -21.704037 1.3489 BFGS: 8 19:36:25 -21.823929 1.3084 BFGS: 9 19:36:25 -21.917051 1.2577 BFGS: 10 19:36:25 -21.989758 1.2012 BFGS: 11 19:36:25 -22.049210 1.1423 BFGS: 12 19:36:25 -22.101695 1.0842 BFGS: 13 19:36:25 -22.151520 1.0289 BFGS: 14 19:36:25 -22.200999 0.9776 BFGS: 15 19:36:25 -22.251070 0.9308 BFGS: 16 19:36:25 -22.301909 0.8882 BFGS: 17 19:36:25 -22.353320 0.8498 BFGS: 18 19:36:25 -22.404948 0.8151 BFGS: 19 19:36:25 -22.456399 0.7837 BFGS: 20 19:36:25 -22.507299 0.7550 BFGS: 21 19:36:25 -22.557324 0.7288 BFGS: 22 19:36:25 -22.606222 0.7044 BFGS: 23 19:36:25 -22.653814 0.6816 BFGS: 24 19:36:25 -22.699987 0.6601 BFGS: 25 19:36:25 -22.744690 0.6394 BFGS: 26 19:36:25 -22.787916 0.6195 BFGS: 27 19:36:25 -22.829690 0.6001 BFGS: 28 19:36:25 -22.870051 0.5813 BFGS: 29 19:36:25 -22.909045 0.5631 BFGS: 30 19:36:25 -22.946716 0.5453 BFGS: 31 19:36:25 -22.983109 0.5279 BFGS: 32 19:36:25 -23.018262 0.5111 BFGS: 33 19:36:25 -23.052213 0.4947 BFGS: 34 19:36:25 -23.084982 0.4787 BFGS: 35 19:36:25 -23.116615 0.4632 BFGS: 36 19:36:25 -23.147144 0.4481 BFGS: 37 19:36:25 -23.176599 0.4334 BFGS: 38 19:36:25 -23.205007 0.4192 BFGS: 39 19:36:25 -23.232394 0.4053 BFGS: 40 19:36:25 -23.258780 0.3917 BFGS: 41 19:36:25 -23.284185 0.3786 BFGS: 42 19:36:25 -23.308625 0.3658 BFGS: 43 19:36:25 -23.332114 0.3534 BFGS: 44 19:36:25 -23.354661 0.3413 BFGS: 45 19:36:25 -23.376293 0.3305 BFGS: 46 19:36:25 -23.397007 0.3204 BFGS: 47 19:36:25 -23.416793 0.3106 BFGS: 48 19:36:25 -23.435653 0.3010 BFGS: 49 19:36:25 -23.453595 0.2922 BFGS: 50 19:36:25 -23.470629 0.2839 BFGS: 51 19:36:25 -23.486747 0.2758 BFGS: 52 19:36:25 -23.501939 0.2679 BFGS: 53 19:36:25 -23.516183 0.2602 BFGS: 54 19:36:25 -23.529483 0.2527 BFGS: 55 19:36:25 -23.541845 0.2453 BFGS: 56 19:36:25 -23.553281 0.2381 BFGS: 57 19:36:25 -23.563809 0.2311 BFGS: 58 19:36:25 -23.573456 0.2242 BFGS: 59 19:36:25 -23.582255 0.2174 BFGS: 60 19:36:25 -23.590250 0.2108 BFGS: 61 19:36:25 -23.597496 0.2041 BFGS: 62 19:36:25 -23.603970 0.2115 BFGS: 63 19:36:25 -23.609704 0.2230 BFGS: 64 19:36:25 -23.614833 0.2335 BFGS: 65 19:36:25 -23.619504 0.2428 BFGS: 66 19:36:25 -23.623885 0.2510 BFGS: 67 19:36:25 -23.628150 0.2578 BFGS: 68 19:36:25 -23.632467 0.2632 BFGS: 69 19:36:25 -23.636987 0.2672 BFGS: 70 19:36:25 -23.641831 0.2698 BFGS: 71 19:36:25 -23.647091 0.2709 BFGS: 72 19:36:25 -23.652828 0.2705 BFGS: 73 19:36:25 -23.659085 0.2686 BFGS: 74 19:36:25 -23.665808 0.2653 BFGS: 75 19:36:25 -23.672984 0.2608 BFGS: 76 19:36:25 -23.680587 0.2550 BFGS: 77 19:36:25 -23.688582 0.2480 BFGS: 78 19:36:25 -23.696923 0.2399 BFGS: 79 19:36:25 -23.705558 0.2306 BFGS: 80 19:36:25 -23.714424 0.2202 BFGS: 81 19:36:25 -23.723453 0.2088 BFGS: 82 19:36:25 -23.732514 0.1964 BFGS: 83 19:36:25 -23.741526 0.1831 BFGS: 84 19:36:25 -23.750408 0.1691 BFGS: 85 19:36:25 -23.759078 0.1543 BFGS: 86 19:36:25 -23.767456 0.1404 BFGS: 87 19:36:25 -23.775468 0.1438 BFGS: 88 19:36:25 -23.783045 0.1461 BFGS: 89 19:36:25 -23.790125 0.1472 BFGS: 90 19:36:25 -23.796656 0.1471 BFGS: 91 19:36:25 -23.802607 0.1449 BFGS: 92 19:36:25 -23.807952 0.1411 BFGS: 93 19:36:25 -23.812692 0.1352 BFGS: 94 19:36:25 -23.816842 0.1268 BFGS: 95 19:36:25 -23.820455 0.1150 BFGS: 96 19:36:25 -23.823648 0.0978 BFGS: 97 19:36:25 -23.826718 0.0707 BFGS: 98 19:36:25 -23.829107 0.0496 BFGS: 99 19:36:25 -23.831320 0.0318 BFGS: 100 19:36:25 -23.832348 0.0128 BFGS: 101 19:36:25 -23.832540 0.0049 BFGS: 102 19:36:25 -23.832551 0.0028 BFGS: 103 19:36:25 -23.832554 0.0017 BFGS: 104 19:36:25 -23.832556 0.0008 BFGS: 105 19:36:25 -23.832557 0.0006 BFGS: 106 19:36:25 -23.832557 0.0005 BFGS: 107 19:36:25 -23.832557 0.0003 BFGS: 108 19:36:25 -23.832557 0.0001 BFGS: 109 19:36:25 -23.832557 0.0004 BFGS: 110 19:36:25 -23.832557 0.0006 BFGS: 111 19:36:25 -23.832557 0.0006 BFGS: 112 19:36:25 -23.832557 0.0005 BFGS: 113 19:36:25 -23.832557 0.0002 BFGS: 114 19:36:25 -23.832557 0.0001 BFGS: 115 19:36:25 -23.832557 0.0000 BFGS: 116 19:36:25 -23.832557 0.0000 BFGS: 117 19:36:25 -23.832557 0.0000 BFGS: 118 19:36:25 -23.832557 0.0000 BFGS: 119 19:36:25 -23.832557 0.0000 Minimization converged after 119 steps. Maximum force component: 1.0130169935510023e-09 eV/Angstrom Maximum stress component: 3.855543811850735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 3.90706987e-34 3.85725972e-53] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 3.85725972e-53] [5.00000000e-01 3.90698572e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.65326540e-01 8.34673460e-01 1.93826468e-36] [1.65326540e-01 3.30653081e-01 0.00000000e+00] [6.69346919e-01 8.34673460e-01 2.39176749e-36] [8.34673460e-01 1.65326540e-01 0.00000000e+00] [8.34673460e-01 6.69346919e-01 7.56190216e-37] [3.30653081e-01 1.65326540e-01 0.00000000e+00] [3.35294739e-01 0.00000000e+00 6.40193964e-02] [1.00000000e+00 3.35294739e-01 6.40193964e-02] [6.64705261e-01 6.64705261e-01 6.40193964e-02] [9.75262574e-17 6.64705261e-01 9.35980604e-01] [6.64705261e-01 5.46988207e-33 9.35980604e-01] [3.35294739e-01 3.35294739e-01 9.35980604e-01]] cellpar = Cell([[9.107069657454213, -9.22677744775771e-18, -3.232859781420891e-37], [-4.5535348287271065, 7.886953677389793, -9.816464354740386e-39], [1.0324825407256893e-36, 1.3274713292213263e-37, 5.4134219206269565]]) 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] [-8.77298451e-10 5.06508497e-10 8.89674358e-32] [-3.64550371e-26 -1.01301699e-09 8.89674358e-32] [ 8.77298451e-10 5.06508497e-10 8.89674358e-32] [ 8.77298451e-10 -5.06508497e-10 -2.22418589e-32] [ 2.21464972e-26 1.01301699e-09 -2.20226145e-47] [-8.77298451e-10 -5.06508497e-10 -1.33451154e-31] [ 6.04868291e-10 -6.13337453e-28 1.00698251e-10] [-3.02434146e-10 5.23831306e-10 1.00698251e-10] [-3.02434146e-10 -5.23831306e-10 1.00698251e-10] [ 3.02434146e-10 -5.23831306e-10 -1.00698251e-10] [-6.04868291e-10 6.12818977e-28 -1.00698251e-10] [ 3.02434146e-10 5.23831306e-10 -1.00698251e-10]] stress = [-2.28723486e-11 -2.28723486e-11 -3.85554381e-11 -5.77390040e-34 3.33356295e-34 -1.25372178e-26] energy per atom = -1.3240309643332777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0