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_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_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 16:52:28 -62.460459 0.8227 BFGS: 1 16:52:28 -62.539641 0.7598 BFGS: 2 16:52:28 -62.803955 0.4965 BFGS: 3 16:52:28 -62.934618 0.4793 BFGS: 4 16:52:28 -62.951461 0.4861 BFGS: 5 16:52:28 -62.959430 0.4866 BFGS: 6 16:52:28 -62.992489 0.4899 BFGS: 7 16:52:28 -63.026813 0.4979 BFGS: 8 16:52:28 -63.069394 0.5099 BFGS: 9 16:52:28 -63.127851 0.6434 BFGS: 10 16:52:28 -63.208240 0.8195 BFGS: 11 16:52:28 -63.315298 1.0156 BFGS: 12 16:52:28 -63.453580 1.2252 BFGS: 13 16:52:28 -63.627138 1.4423 BFGS: 14 16:52:28 -63.819870 1.6393 BFGS: 15 16:52:28 -64.026799 1.8076 BFGS: 16 16:52:28 -64.244469 1.9454 BFGS: 17 16:52:28 -64.467354 1.9795 BFGS: 18 16:52:28 -64.688754 1.9514 BFGS: 19 16:52:28 -64.905858 1.8860 BFGS: 20 16:52:28 -65.114687 1.7777 BFGS: 21 16:52:28 -65.311002 1.6219 BFGS: 22 16:52:28 -65.490763 1.4156 BFGS: 23 16:52:28 -65.651025 1.1608 BFGS: 24 16:52:28 -65.791326 0.8626 BFGS: 25 16:52:28 -65.915330 0.7351 BFGS: 26 16:52:28 -66.033084 0.9820 BFGS: 27 16:52:28 -66.160822 1.1780 BFGS: 28 16:52:28 -66.309900 1.3961 BFGS: 29 16:52:28 -66.418469 1.8150 BFGS: 30 16:52:28 -66.526228 1.7339 BFGS: 31 16:52:28 -66.627061 1.4266 BFGS: 32 16:52:28 -66.696881 1.0790 BFGS: 33 16:52:28 -66.741627 0.7444 BFGS: 34 16:52:28 -66.767863 0.4457 BFGS: 35 16:52:28 -66.783819 0.4402 BFGS: 36 16:52:28 -66.797627 0.4995 BFGS: 37 16:52:28 -66.813742 0.4646 BFGS: 38 16:52:28 -66.830268 0.3070 BFGS: 39 16:52:28 -66.837068 0.1167 BFGS: 40 16:52:28 -66.838301 0.0832 BFGS: 41 16:52:28 -66.838872 0.1012 BFGS: 42 16:52:28 -66.839498 0.1008 BFGS: 43 16:52:28 -66.840223 0.0808 BFGS: 44 16:52:28 -66.840664 0.0545 BFGS: 45 16:52:28 -66.840946 0.0517 BFGS: 46 16:52:28 -66.841309 0.0588 BFGS: 47 16:52:28 -66.841910 0.0609 BFGS: 48 16:52:28 -66.842638 0.0608 BFGS: 49 16:52:28 -66.843094 0.0318 BFGS: 50 16:52:28 -66.843198 0.0063 BFGS: 51 16:52:28 -66.843205 0.0004 BFGS: 52 16:52:28 -66.843205 0.0001 BFGS: 53 16:52:28 -66.843205 0.0000 BFGS: 54 16:52:28 -66.843205 0.0000 BFGS: 55 16:52:28 -66.843205 0.0000 BFGS: 56 16:52:28 -66.843205 0.0000 Minimization converged after 56 steps. Maximum force component: 2.986765014294495e-09 eV/Angstrom Maximum stress component: 3.8503199021753277e-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 2.50000000e-01 2.26665072e-33] [0.00000000e+00 7.50000000e-01 1.94284347e-33] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [8.22311047e-54 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 0.00000000e+00] [7.50000000e-01 1.00000000e+00 4.32545187e-36] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.967707910551189, 4.532450994355597e-55, 4.184033544803081e-37], [3.64775057469411e-54, 8.604322499321862, 2.9447432281754127e-17], [3.986898462347372e-37, 1.501384878030967e-17, 4.758213344465303]]) forces = [[ 1.26622100e-63 2.98676501e-09 1.02219042e-26] [-1.26622100e-63 -2.98676501e-09 -1.02219042e-26] [ 1.26622100e-63 2.98676501e-09 1.02219042e-26] [-1.26622100e-63 -2.98676501e-09 -1.02219042e-26] [ 1.26622100e-63 2.98676501e-09 1.02219042e-26] [-1.26622100e-63 -2.98676501e-09 -1.02219042e-26] [ 1.26622100e-63 2.98676501e-09 1.02219042e-26] [-1.26622100e-63 -2.98676501e-09 -1.02219042e-26] [-2.47501575e-10 -2.25816167e-65 -2.08457283e-47] [ 2.47501575e-10 2.25816167e-65 2.08457283e-47] [-2.47501575e-10 -2.25816167e-65 -2.08457283e-47] [ 2.47501575e-10 2.25816167e-65 2.08457283e-47] [-2.47501575e-10 -2.25816167e-65 -2.08457283e-47] [ 2.47501575e-10 2.25816167e-65 2.08457283e-47] [-2.47501575e-10 -2.25816167e-65 -2.08457283e-47] [ 2.47501575e-10 2.25816167e-65 2.08457283e-47]] stress = [-3.85031990e-10 -2.41939127e-10 3.34880023e-10 5.52673906e-89 -1.30364849e-34 -1.44473910e-64] energy per atom = -4.177700327991131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.