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: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_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 09:44:53 -58.970758 3.617335 BFGS: 1 09:44:53 -59.352746 3.217166 BFGS: 2 09:44:53 -59.610763 2.883906 BFGS: 3 09:44:53 -59.808174 2.612481 BFGS: 4 09:44:53 -59.981812 2.382832 BFGS: 5 09:44:53 -60.145065 2.181149 BFGS: 6 09:44:53 -60.302406 1.999407 BFGS: 7 09:44:53 -60.455167 1.832761 BFGS: 8 09:44:53 -60.603496 1.678067 BFGS: 9 09:44:53 -60.747076 1.533147 BFGS: 10 09:44:53 -60.885416 1.396411 BFGS: 11 09:44:53 -61.017984 1.266659 BFGS: 12 09:44:53 -61.144272 1.142964 BFGS: 13 09:44:53 -61.263838 1.024604 BFGS: 14 09:44:53 -61.376343 0.911005 BFGS: 15 09:44:53 -61.481573 0.837304 BFGS: 16 09:44:53 -61.579431 0.852313 BFGS: 17 09:44:53 -61.669923 0.864793 BFGS: 18 09:44:53 -61.753155 0.874834 BFGS: 19 09:44:53 -61.829339 0.882648 BFGS: 20 09:44:53 -61.898792 0.888603 BFGS: 21 09:44:53 -61.961945 0.893254 BFGS: 22 09:44:53 -62.019354 0.897406 BFGS: 23 09:44:53 -62.071722 0.902211 BFGS: 24 09:44:53 -62.119918 0.909296 BFGS: 25 09:44:53 -62.165005 0.920939 BFGS: 26 09:44:53 -62.208257 0.940224 BFGS: 27 09:44:53 -62.251139 0.971050 BFGS: 28 09:44:53 -62.295216 1.017684 BFGS: 29 09:44:53 -62.341045 1.083318 BFGS: 30 09:44:53 -62.392005 1.169169 BFGS: 31 09:44:53 -62.452185 1.276801 BFGS: 32 09:44:53 -62.523554 1.402544 BFGS: 33 09:44:53 -62.607256 1.540456 BFGS: 34 09:44:53 -62.705317 1.686220 BFGS: 35 09:44:53 -62.819262 1.834639 BFGS: 36 09:44:53 -62.950032 1.979434 BFGS: 37 09:44:53 -63.097863 2.113147 BFGS: 38 09:44:53 -63.262152 2.227203 BFGS: 39 09:44:53 -63.441337 2.312126 BFGS: 40 09:44:53 -63.632809 2.358172 BFGS: 41 09:44:53 -63.832937 2.365134 BFGS: 42 09:44:53 -64.033386 2.404072 BFGS: 43 09:44:53 -64.227178 2.392381 BFGS: 44 09:44:53 -64.409613 2.330636 BFGS: 45 09:44:53 -64.576452 2.221991 BFGS: 46 09:44:53 -64.724285 2.072014 BFGS: 47 09:44:53 -64.850851 1.888284 BFGS: 48 09:44:53 -64.955290 1.679768 BFGS: 49 09:44:53 -65.038319 1.456100 BFGS: 50 09:44:53 -65.102290 1.226834 BFGS: 51 09:44:53 -65.151157 1.104124 BFGS: 52 09:44:53 -65.190228 1.118633 BFGS: 53 09:44:53 -65.225385 1.129617 BFGS: 54 09:44:53 -65.261572 1.136380 BFGS: 55 09:44:53 -65.301715 1.138377 BFGS: 56 09:44:53 -65.346974 1.135069 BFGS: 57 09:44:53 -65.397471 1.125716 BFGS: 58 09:44:53 -65.452783 1.109240 BFGS: 59 09:44:53 -65.508860 1.085651 BFGS: 60 09:44:53 -65.560247 1.057101 BFGS: 61 09:44:53 -65.607599 1.023810 BFGS: 62 09:44:53 -65.651282 0.985877 BFGS: 63 09:44:53 -65.691521 0.943326 BFGS: 64 09:44:53 -65.728473 0.896121 BFGS: 65 09:44:53 -65.762255 0.844181 BFGS: 66 09:44:53 -65.792967 0.787380 BFGS: 67 09:44:53 -65.820711 0.725547 BFGS: 68 09:44:53 -65.845605 0.658461 BFGS: 69 09:44:53 -65.867808 0.585832 BFGS: 70 09:44:53 -65.887547 0.559219 BFGS: 71 09:44:54 -65.905161 0.626908 BFGS: 72 09:44:54 -65.921177 0.683046 BFGS: 73 09:44:54 -65.936427 0.721625 BFGS: 74 09:44:54 -65.952248 0.730520 BFGS: 75 09:44:54 -65.970882 0.679008 BFGS: 76 09:44:54 -65.989094 0.537693 BFGS: 77 09:44:54 -66.005845 0.288072 BFGS: 78 09:44:54 -66.014382 0.141719 BFGS: 79 09:44:54 -66.017715 0.118903 BFGS: 80 09:44:54 -66.019807 0.102527 BFGS: 81 09:44:54 -66.022621 0.101162 BFGS: 82 09:44:54 -66.028262 0.156323 BFGS: 83 09:44:54 -66.045206 0.287644 BFGS: 84 09:44:54 -66.061897 0.387867 BFGS: 85 09:44:54 -66.069584 0.406471 BFGS: 86 09:44:54 -66.079122 0.337023 BFGS: 87 09:44:54 -66.094780 0.180678 BFGS: 88 09:44:54 -66.103270 0.072326 BFGS: 89 09:44:54 -66.104682 0.031692 BFGS: 90 09:44:54 -66.104927 0.012044 BFGS: 91 09:44:54 -66.104961 0.001843 BFGS: 92 09:44:54 -66.104961 0.000494 BFGS: 93 09:44:54 -66.104961 0.000344 BFGS: 94 09:44:54 -66.104961 0.000092 BFGS: 95 09:44:54 -66.104961 0.000035 BFGS: 96 09:44:54 -66.104961 0.000004 BFGS: 97 09:44:54 -66.104961 0.000000 BFGS: 98 09:44:54 -66.104961 0.000000 BFGS: 99 09:44:54 -66.104961 0.000000 Minimization converged after 99 steps. Maximum force component: 2.371303435728944e-10 eV/Angstrom Maximum stress component: 2.8708666035833614e-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 2.68475269e-01 0.00000000e+00] [0.00000000e+00 7.31524731e-01 5.89036783e-33] [0.00000000e+00 7.68475269e-01 5.00000000e-01] [2.35098870e-38 2.31524731e-01 5.00000000e-01] [5.00000000e-01 2.68475269e-01 5.00000000e-01] [5.00000000e-01 7.31524731e-01 5.00000000e-01] [5.00000000e-01 7.68475269e-01 0.00000000e+00] [5.00000000e-01 2.31524731e-01 1.17807357e-33] [2.21225034e-01 1.00000000e+00 0.00000000e+00] [7.78774966e-01 1.00000000e+00 0.00000000e+00] [2.21225034e-01 5.00000000e-01 5.00000000e-01] [7.78774966e-01 5.00000000e-01 5.00000000e-01] [7.21225034e-01 1.00000000e+00 5.00000000e-01] [2.78774966e-01 1.00000000e+00 5.00000000e-01] [7.21225034e-01 5.00000000e-01 0.00000000e+00] [2.78774966e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.175885734413973, -1.213012339655078e-53, 1.2047426277066938e-37], [1.390341594329359e-54, 8.437649818713194, -4.7487246448934184e-17], [-3.5550552995529024e-37, -2.732623182839484e-17, 5.231401503352796]]) forces = [[-2.48582589e-65 -1.50858190e-10 8.49034148e-28] [ 2.48578588e-65 1.50858190e-10 -8.49028260e-28] [-2.48581904e-65 -1.50858190e-10 8.49033140e-28] [ 2.48579272e-65 1.50858190e-10 -8.49029267e-28] [-2.48582247e-65 -1.50858190e-10 8.49033644e-28] [ 2.48578823e-65 1.50858190e-10 -8.49028606e-28] [-2.48581562e-65 -1.50858190e-10 8.49032636e-28] [ 2.48579508e-65 1.50858190e-10 -8.49029614e-28] [-2.37130344e-10 8.42054530e-50 -1.61205005e-32] [ 2.37130344e-10 -4.65750251e-64 4.62574998e-48] [-2.37130344e-10 6.31540898e-50 -1.20903754e-32] [ 2.37130344e-10 -4.65750251e-64 4.62574998e-48] [-2.37130344e-10 8.42054530e-50 -1.61205005e-32] [ 2.37130344e-10 -4.65750251e-64 4.62574998e-48] [-2.37130344e-10 5.26284081e-50 -1.00753128e-32] [ 2.37130344e-10 -4.65750251e-64 4.62574998e-48]] stress = [-7.34436252e-11 2.87086660e-10 1.23467460e-11 -9.82252627e-91 5.96105571e-36 1.00401269e-64] energy per atom = -4.13156008673445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0