element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:51:45 -66.000363 0.8403 BFGS: 1 16:51:45 -66.028476 0.7796 BFGS: 2 16:51:45 -66.124925 0.5593 BFGS: 3 16:51:45 -66.189731 0.4040 BFGS: 4 16:51:45 -66.227195 0.2698 BFGS: 5 16:51:45 -66.241614 0.1595 BFGS: 6 16:51:45 -66.243059 0.1316 BFGS: 7 16:51:45 -66.244416 0.1080 BFGS: 8 16:51:45 -66.247083 0.1049 BFGS: 9 16:51:45 -66.250340 0.0966 BFGS: 10 16:51:45 -66.252844 0.0594 BFGS: 11 16:51:45 -66.253710 0.0313 BFGS: 12 16:51:45 -66.254005 0.0411 BFGS: 13 16:51:45 -66.254252 0.0457 BFGS: 14 16:51:45 -66.254720 0.0475 BFGS: 15 16:51:45 -66.255159 0.0395 BFGS: 16 16:51:45 -66.255486 0.0266 BFGS: 17 16:51:45 -66.255676 0.0308 BFGS: 18 16:51:45 -66.255998 0.0361 BFGS: 19 16:51:45 -66.256429 0.0370 BFGS: 20 16:51:45 -66.257134 0.0296 BFGS: 21 16:51:45 -66.257628 0.0156 BFGS: 22 16:51:45 -66.257771 0.0067 BFGS: 23 16:51:45 -66.257785 0.0076 BFGS: 24 16:51:45 -66.257786 0.0071 BFGS: 25 16:51:45 -66.257790 0.0064 BFGS: 26 16:51:45 -66.257798 0.0057 BFGS: 27 16:51:45 -66.257819 0.0058 BFGS: 28 16:51:45 -66.257859 0.0057 BFGS: 29 16:51:45 -66.257916 0.0058 BFGS: 30 16:51:45 -66.257960 0.0035 BFGS: 31 16:51:45 -66.257973 0.0010 BFGS: 32 16:51:45 -66.257975 0.0001 BFGS: 33 16:51:45 -66.257975 0.0000 BFGS: 34 16:51:45 -66.257975 0.0000 BFGS: 35 16:51:45 -66.257975 0.0000 BFGS: 36 16:51:45 -66.257975 0.0000 Minimization converged after 36 steps. Maximum force component: 5.988753378079716e-09 eV/Angstrom Maximum stress component: 4.511695276641081e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.20504240e-37 2.76415190e-01 1.91628729e-35] [1.76295454e-38 7.23584810e-01 2.29954475e-34] [8.74454007e-37 7.76415190e-01 5.00000000e-01] [5.79865907e-54 2.23584810e-01 5.00000000e-01] [5.00000000e-01 2.76415190e-01 5.00000000e-01] [5.00000000e-01 7.23584810e-01 5.00000000e-01] [5.00000000e-01 7.76415190e-01 1.53302983e-34] [5.00000000e-01 2.23584810e-01 7.66514915e-35] [2.34063884e-01 1.00000000e+00 1.52306068e-37] [7.65936116e-01 1.00000000e+00 9.99170198e-38] [2.34063884e-01 5.00000000e-01 5.00000000e-01] [7.65936116e-01 5.00000000e-01 5.00000000e-01] [7.34063884e-01 1.00000000e+00 5.00000000e-01] [2.65936116e-01 1.00000000e+00 5.00000000e-01] [7.34063884e-01 5.00000000e-01 1.14977237e-34] [2.65936116e-01 5.00000000e-01 1.14977237e-34]] cellpar = Cell([[5.4188964538056705, 1.5967604168326647e-55, -1.946415278195225e-38], [-4.511560087112154e-55, 9.397655834324897, -2.4188387717144897e-18], [-1.2473251535323032e-37, -1.2680944747806309e-18, 5.0251597348797485]]) forces = [[ 2.08728299e-33 5.98875338e-09 -1.54143002e-27] [-4.17456598e-33 -5.98875338e-09 1.54143002e-27] [-2.87503833e-64 5.98875338e-09 -1.54143002e-27] [-8.34913196e-33 -5.98875338e-09 1.54143002e-27] [-2.87503833e-64 5.98875338e-09 -1.54143002e-27] [-3.65274523e-33 -5.98875338e-09 1.54143002e-27] [-2.87503833e-64 5.98875338e-09 -1.54143002e-27] [-8.34913196e-33 -5.98875338e-09 1.54143002e-27] [ 1.59852784e-09 -3.90761779e-51 1.54849690e-32] [-1.59852784e-09 3.90761779e-51 -1.54849690e-32] [ 1.59852784e-09 1.56304712e-50 -6.19398759e-32] [-1.59852784e-09 3.90761779e-51 -1.54849690e-32] [ 1.59852784e-09 -1.17228534e-50 4.64549069e-32] [-1.59852784e-09 1.56304712e-50 -6.19398759e-32] [ 1.59852784e-09 7.81523559e-51 -3.09699379e-32] [-1.59852784e-09 -3.90761779e-51 1.54849690e-32]] stress = [ 4.51169528e-010 3.30611470e-010 -5.13969237e-012 -5.21820628e-104 1.13084602e-047 -2.60761845e-065] energy per atom = -4.141123417968778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0