element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_7_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2961', '0.98950211', '1.9382696', '120.3224', '0.66434967', '0.28960781', '0.4282055', '0.33782167', '0.31314343', '0.60853798', '0.86224246', '0.21007071', '0.11602385', '0.0063323049', '0.24773648', '0.83575737', '0.98277966', '0.44807756', '0.9954746', '0.69910424', '0.14268027', '0.62081069'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80793867 0.28960781 0.23614417] [0.12074571 0.31314343 0.72928369] [0.63019476 0.21007071 0.74621861] [0.33481756 0.24773648 0.17057493] [0.99183046 0.44807756 0.98730506] [0.45748286 0.14268027 0.07829355]] spacegroup = 7 cell = [[7.1884, 0, 0], [0, 4.251, 0], [-7.2434886474401, 0, 4.2957577287839]] ========================================= Step Time Energy fmax BFGS: 0 13:57:59 -69.976625 13.615608 BFGS: 1 13:57:59 -72.631185 11.701864 BFGS: 2 13:57:59 -73.874469 4.551800 BFGS: 3 13:57:59 -74.528114 4.368779 BFGS: 4 13:57:59 -75.101792 3.900483 BFGS: 5 13:57:59 -75.561672 3.116832 BFGS: 6 13:57:59 -75.899223 2.073380 BFGS: 7 13:57:59 -76.097082 0.837867 BFGS: 8 13:57:59 -76.165303 0.624541 BFGS: 9 13:57:59 -76.191483 0.573995 BFGS: 10 13:57:59 -76.282686 0.431890 BFGS: 11 13:57:59 -76.344252 0.497847 BFGS: 12 13:57:59 -76.385936 0.706646 BFGS: 13 13:57:59 -76.422373 0.853181 BFGS: 14 13:57:59 -76.461132 0.722483 BFGS: 15 13:57:59 -76.491232 0.492541 BFGS: 16 13:57:59 -76.503233 0.273822 BFGS: 17 13:57:59 -76.508985 0.193524 BFGS: 18 13:57:59 -76.514766 0.216141 BFGS: 19 13:57:59 -76.521675 0.306157 BFGS: 20 13:57:59 -76.529453 0.451823 BFGS: 21 13:57:59 -76.538633 0.482914 BFGS: 22 13:57:59 -76.549646 0.479268 BFGS: 23 13:57:59 -76.561294 0.410901 BFGS: 24 13:57:59 -76.573331 0.339593 BFGS: 25 13:57:59 -76.585103 0.303277 BFGS: 26 13:57:59 -76.596208 0.258794 BFGS: 27 13:57:59 -76.606323 0.261263 BFGS: 28 13:57:59 -76.615330 0.256025 BFGS: 29 13:57:59 -76.623219 0.243189 BFGS: 30 13:57:59 -76.630052 0.222665 BFGS: 31 13:57:59 -76.635923 0.194228 BFGS: 32 13:57:59 -76.640954 0.157541 BFGS: 33 13:57:59 -76.645176 0.151716 BFGS: 34 13:57:59 -76.648825 0.173713 BFGS: 35 13:57:59 -76.652336 0.183559 BFGS: 36 13:57:59 -76.655700 0.161104 BFGS: 37 13:57:59 -76.659836 0.115276 BFGS: 38 13:57:59 -76.662743 0.102914 BFGS: 39 13:57:59 -76.664085 0.092200 BFGS: 40 13:57:59 -76.665182 0.071738 BFGS: 41 13:57:59 -76.666453 0.044325 BFGS: 42 13:57:59 -76.667160 0.036491 BFGS: 43 13:57:59 -76.667474 0.042989 BFGS: 44 13:57:59 -76.667661 0.043360 BFGS: 45 13:57:59 -76.668002 0.039563 BFGS: 46 13:57:59 -76.668522 0.044711 BFGS: 47 13:57:59 -76.669120 0.059411 BFGS: 48 13:57:59 -76.669535 0.043848 BFGS: 49 13:57:59 -76.669754 0.028564 BFGS: 50 13:57:59 -76.669863 0.019404 BFGS: 51 13:57:59 -76.669931 0.020536 BFGS: 52 13:57:59 -76.669978 0.022558 BFGS: 53 13:57:59 -76.670027 0.023828 BFGS: 54 13:57:59 -76.670111 0.025797 BFGS: 55 13:57:59 -76.670274 0.032375 BFGS: 56 13:57:59 -76.670551 0.045139 BFGS: 57 13:57:59 -76.670873 0.044289 BFGS: 58 13:57:59 -76.671091 0.027554 BFGS: 59 13:57:59 -76.671193 0.019219 BFGS: 60 13:57:59 -76.671269 0.028808 BFGS: 61 13:57:59 -76.671385 0.035069 BFGS: 62 13:57:59 -76.671538 0.030494 BFGS: 63 13:57:59 -76.671665 0.023083 BFGS: 64 13:57:59 -76.671721 0.015692 BFGS: 65 13:57:59 -76.671744 0.013397 BFGS: 66 13:57:59 -76.671768 0.012721 BFGS: 67 13:57:59 -76.671801 0.011194 BFGS: 68 13:57:59 -76.671831 0.006993 BFGS: 69 13:57:59 -76.671843 0.002859 BFGS: 70 13:57:59 -76.671845 0.002071 BFGS: 71 13:57:59 -76.671846 0.002073 BFGS: 72 13:57:59 -76.671847 0.002133 BFGS: 73 13:57:59 -76.671848 0.002273 BFGS: 74 13:58:00 -76.671853 0.002469 BFGS: 75 13:58:00 -76.671860 0.003186 BFGS: 76 13:58:00 -76.671871 0.003134 BFGS: 77 13:58:00 -76.671878 0.002596 BFGS: 78 13:58:00 -76.671879 0.002955 BFGS: 79 13:58:00 -76.671880 0.002992 BFGS: 80 13:58:00 -76.671880 0.002987 BFGS: 81 13:58:00 -76.671882 0.002954 BFGS: 82 13:58:00 -76.671884 0.002846 BFGS: 83 13:58:00 -76.671891 0.003291 BFGS: 84 13:58:00 -76.671904 0.004319 BFGS: 85 13:58:00 -76.671920 0.004055 BFGS: 86 13:58:00 -76.671931 0.002041 BFGS: 87 13:58:00 -76.671934 0.000459 BFGS: 88 13:58:00 -76.671934 0.000033 BFGS: 89 13:58:00 -76.671934 0.000010 BFGS: 90 13:58:00 -76.671934 0.000003 BFGS: 91 13:58:00 -76.671934 0.000001 BFGS: 92 13:58:00 -76.671934 0.000000 BFGS: 93 13:58:00 -76.671934 0.000000 BFGS: 94 13:58:00 -76.671934 0.000000 Minimization converged after 94 steps. Maximum force component: 8.993971289950053e-09 eV/Angstrom Maximum stress component: 6.438488499918339e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.75606765 0.34664604 0.24472288] [0.75606765 0.65335396 0.74472288] [0.15147821 0.30266234 0.72803738] [0.15147821 0.69733766 0.22803738] [0.6598771 0.19137465 0.75630771] [0.6598771 0.80862535 0.25630771] [0.31219909 0.23255777 0.13679885] [0.31219909 0.76744223 0.63679885] [0.02249763 0.39704303 0.01774148] [0.02249763 0.60295697 0.51774148] [0.44089033 0.14118784 0.06421172] [0.44089033 0.85881216 0.56421172]] cellpar = Cell([[7.849971536233831, 1.3092251773177893e-18, 0.28317568583173014], [1.0106808901148009e-18, 4.243326871086183, -1.8291604192320935e-19], [-7.748100699081252, -1.587148873738984e-18, 4.154705853340577]]) forces = [[-4.20050841e-09 -5.56588331e-10 6.51262627e-10] [-4.20050841e-09 5.56588331e-10 6.51262627e-10] [ 1.13823942e-09 5.04838893e-10 1.30969291e-10] [ 1.13823942e-09 -5.04838893e-10 1.30969291e-10] [-2.33734124e-09 -3.08316372e-10 -2.09999929e-09] [-2.33734124e-09 3.08316372e-10 -2.09999929e-09] [ 3.24148615e-09 -3.17507417e-09 2.48224210e-09] [ 3.24148615e-09 3.17507417e-09 2.48224210e-09] [ 5.16237247e-10 1.91122657e-09 -8.99397129e-09] [ 5.16237247e-10 -1.91122657e-09 -8.99397129e-09] [ 1.64188861e-09 1.59382685e-09 7.82949530e-09] [ 1.64188861e-09 -1.59382685e-09 7.82949530e-09]] stress = [ 5.19952109e-11 6.43848850e-11 -1.20408271e-11 1.97959518e-27 4.91814970e-11 -8.12964019e-27] energy per atom = -6.389327837189634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0