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 16:00:43 -66.000363 0.840346 BFGS: 1 16:00:43 -66.028476 0.779619 BFGS: 2 16:00:43 -66.124925 0.559263 BFGS: 3 16:00:43 -66.189731 0.403992 BFGS: 4 16:00:43 -66.227195 0.269789 BFGS: 5 16:00:43 -66.241614 0.159460 BFGS: 6 16:00:43 -66.243059 0.131587 BFGS: 7 16:00:43 -66.244416 0.107987 BFGS: 8 16:00:43 -66.247083 0.104878 BFGS: 9 16:00:43 -66.250340 0.096650 BFGS: 10 16:00:43 -66.252844 0.059353 BFGS: 11 16:00:43 -66.253710 0.031311 BFGS: 12 16:00:43 -66.254005 0.041068 BFGS: 13 16:00:43 -66.254252 0.045692 BFGS: 14 16:00:43 -66.254720 0.047529 BFGS: 15 16:00:43 -66.255159 0.039475 BFGS: 16 16:00:43 -66.255486 0.026632 BFGS: 17 16:00:43 -66.255676 0.030766 BFGS: 18 16:00:43 -66.255998 0.036075 BFGS: 19 16:00:43 -66.256429 0.037042 BFGS: 20 16:00:43 -66.257134 0.029615 BFGS: 21 16:00:43 -66.257628 0.015566 BFGS: 22 16:00:43 -66.257771 0.006674 BFGS: 23 16:00:43 -66.257785 0.007590 BFGS: 24 16:00:43 -66.257786 0.007134 BFGS: 25 16:00:43 -66.257790 0.006406 BFGS: 26 16:00:43 -66.257798 0.005737 BFGS: 27 16:00:43 -66.257819 0.005751 BFGS: 28 16:00:43 -66.257859 0.005688 BFGS: 29 16:00:43 -66.257916 0.005820 BFGS: 30 16:00:43 -66.257960 0.003465 BFGS: 31 16:00:44 -66.257973 0.000982 BFGS: 32 16:00:44 -66.257975 0.000149 BFGS: 33 16:00:44 -66.257975 0.000008 BFGS: 34 16:00:44 -66.257975 0.000001 BFGS: 35 16:00:44 -66.257975 0.000000 BFGS: 36 16:00:44 -66.257975 0.000000 Minimization converged after 36 steps. Maximum force component: 5.988751742777577e-09 eV/Angstrom Maximum stress component: 4.5116911891871463e-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 = [[0.00000000e+00 2.76415190e-01 5.36560441e-34] [0.00000000e+00 7.23584810e-01 1.99293878e-33] [0.00000000e+00 7.76415190e-01 5.00000000e-01] [4.57609407e-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 0.00000000e+00] [5.00000000e-01 2.23584810e-01 7.66514915e-35] [2.34063884e-01 1.00000000e+00 1.41059322e-37] [7.65936116e-01 1.00000000e+00 0.00000000e+00] [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 6.13211932e-34] [2.65936116e-01 5.00000000e-01 6.13211932e-34]] cellpar = Cell([[5.41889645380567, -7.485420798234582e-55, -1.0662255358045584e-37], [5.831513845018902e-54, 9.397655834324896, 7.086602107572924e-18], [4.257469792467444e-38, 3.785993038598189e-18, 5.0251597348797485]]) forces = [[ 3.71619150e-63 5.98875174e-09 4.51600925e-27] [-3.71619150e-63 -5.98875174e-09 -4.51600925e-27] [ 3.71619150e-63 5.98875174e-09 4.51600925e-27] [-3.71619150e-63 -5.98875174e-09 -4.51600925e-27] [ 3.71619150e-63 5.98875174e-09 4.51600925e-27] [-3.71619150e-63 -5.98875174e-09 -4.51600925e-27] [ 3.71619150e-63 5.98875174e-09 4.51600925e-27] [-3.71619150e-63 -5.98875174e-09 -4.51600925e-27] [ 1.59852715e-09 -2.20813380e-64 -3.14527226e-47] [-1.59852715e-09 -3.61984536e-33 7.74248449e-33] [ 1.59852715e-09 -2.20813380e-64 -3.14527226e-47] [-1.59852715e-09 2.20813380e-64 3.14527226e-47] [ 1.59852715e-09 -2.20813380e-64 -3.14527226e-47] [-1.59852715e-09 1.16664918e-50 1.54849690e-32] [ 1.59852715e-09 -2.20813380e-64 -3.14527226e-47] [-1.59852715e-09 2.20813380e-64 3.14527226e-47]] stress = [ 4.51169119e-10 3.30611017e-10 -5.13972393e-12 -2.37946670e-25 -3.85989067e-48 2.77529688e-64] energy per atom = -4.141123417968781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0