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_KangEunJun_2014_SiC__MO_477506997611_002 ==== 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 15:59:36 -58.970758 3.617335 BFGS: 1 15:59:36 -59.352746 3.217165 BFGS: 2 15:59:37 -59.610763 2.883907 BFGS: 3 15:59:37 -59.808174 2.612481 BFGS: 4 15:59:37 -59.981812 2.382832 BFGS: 5 15:59:37 -60.145065 2.181149 BFGS: 6 15:59:37 -60.302406 1.999407 BFGS: 7 15:59:37 -60.455167 1.832761 BFGS: 8 15:59:37 -60.603496 1.678068 BFGS: 9 15:59:37 -60.747076 1.533147 BFGS: 10 15:59:37 -60.885416 1.396411 BFGS: 11 15:59:37 -61.017984 1.266659 BFGS: 12 15:59:37 -61.144272 1.142964 BFGS: 13 15:59:37 -61.263838 1.024604 BFGS: 14 15:59:37 -61.376343 0.911005 BFGS: 15 15:59:37 -61.481573 0.837304 BFGS: 16 15:59:37 -61.579431 0.852313 BFGS: 17 15:59:37 -61.669923 0.864794 BFGS: 18 15:59:37 -61.753155 0.874834 BFGS: 19 15:59:37 -61.829339 0.882649 BFGS: 20 15:59:37 -61.898792 0.888604 BFGS: 21 15:59:37 -61.961945 0.893254 BFGS: 22 15:59:37 -62.019354 0.897407 BFGS: 23 15:59:38 -62.071722 0.902211 BFGS: 24 15:59:38 -62.119918 0.909296 BFGS: 25 15:59:38 -62.165005 0.920939 BFGS: 26 15:59:38 -62.208257 0.940224 BFGS: 27 15:59:38 -62.251139 0.971050 BFGS: 28 15:59:38 -62.295216 1.017683 BFGS: 29 15:59:38 -62.341045 1.083319 BFGS: 30 15:59:38 -62.392005 1.169169 BFGS: 31 15:59:38 -62.452185 1.276800 BFGS: 32 15:59:38 -62.523555 1.402544 BFGS: 33 15:59:38 -62.607257 1.540456 BFGS: 34 15:59:38 -62.705318 1.686219 BFGS: 35 15:59:38 -62.819263 1.834638 BFGS: 36 15:59:38 -62.950034 1.979433 BFGS: 37 15:59:38 -63.097865 2.113146 BFGS: 38 15:59:38 -63.262155 2.227201 BFGS: 39 15:59:38 -63.441340 2.312125 BFGS: 40 15:59:38 -63.632812 2.358171 BFGS: 41 15:59:38 -63.832941 2.365135 BFGS: 42 15:59:38 -64.033390 2.404072 BFGS: 43 15:59:38 -64.227183 2.392381 BFGS: 44 15:59:38 -64.409618 2.330636 BFGS: 45 15:59:38 -64.576458 2.221990 BFGS: 46 15:59:38 -64.724292 2.072013 BFGS: 47 15:59:38 -64.850857 1.888283 BFGS: 48 15:59:38 -64.955298 1.679767 BFGS: 49 15:59:39 -65.038327 1.456098 BFGS: 50 15:59:39 -65.102298 1.226832 BFGS: 51 15:59:39 -65.151165 1.104120 BFGS: 52 15:59:39 -65.190236 1.118629 BFGS: 53 15:59:39 -65.225393 1.129613 BFGS: 54 15:59:39 -65.261580 1.136375 BFGS: 55 15:59:39 -65.301723 1.138373 BFGS: 56 15:59:39 -65.346982 1.135064 BFGS: 57 15:59:39 -65.397479 1.125711 BFGS: 58 15:59:39 -65.452791 1.109235 BFGS: 59 15:59:39 -65.508867 1.085645 BFGS: 60 15:59:39 -65.560254 1.057096 BFGS: 61 15:59:39 -65.607606 1.023804 BFGS: 62 15:59:39 -65.651288 0.985871 BFGS: 63 15:59:39 -65.691528 0.943320 BFGS: 64 15:59:39 -65.728480 0.896115 BFGS: 65 15:59:39 -65.762261 0.844174 BFGS: 66 15:59:39 -65.792973 0.787373 BFGS: 67 15:59:39 -65.820717 0.725540 BFGS: 68 15:59:39 -65.845611 0.658453 BFGS: 69 15:59:39 -65.867814 0.585824 BFGS: 70 15:59:39 -65.887552 0.559206 BFGS: 71 15:59:39 -65.905166 0.626896 BFGS: 72 15:59:39 -65.921183 0.683036 BFGS: 73 15:59:39 -65.936432 0.721615 BFGS: 74 15:59:39 -65.952253 0.730511 BFGS: 75 15:59:39 -65.970887 0.678992 BFGS: 76 15:59:39 -65.989098 0.537669 BFGS: 77 15:59:39 -66.005849 0.288026 BFGS: 78 15:59:39 -66.014384 0.141708 BFGS: 79 15:59:39 -66.017717 0.118899 BFGS: 80 15:59:39 -66.019809 0.102525 BFGS: 81 15:59:39 -66.022623 0.101172 BFGS: 82 15:59:39 -66.028266 0.156339 BFGS: 83 15:59:39 -66.045213 0.287681 BFGS: 84 15:59:39 -66.061902 0.387884 BFGS: 85 15:59:40 -66.069586 0.406445 BFGS: 86 15:59:40 -66.079126 0.336989 BFGS: 87 15:59:40 -66.094782 0.180643 BFGS: 88 15:59:40 -66.103270 0.072322 BFGS: 89 15:59:40 -66.104682 0.031692 BFGS: 90 15:59:40 -66.104927 0.012041 BFGS: 91 15:59:40 -66.104961 0.001843 BFGS: 92 15:59:40 -66.104961 0.000494 BFGS: 93 15:59:40 -66.104961 0.000344 BFGS: 94 15:59:40 -66.104961 0.000091 BFGS: 95 15:59:40 -66.104961 0.000035 BFGS: 96 15:59:40 -66.104961 0.000004 BFGS: 97 15:59:40 -66.104961 0.000000 BFGS: 98 15:59:40 -66.104961 0.000000 BFGS: 99 15:59:40 -66.104961 0.000000 Minimization converged after 99 steps. Maximum force component: 2.366733259026589e-10 eV/Angstrom Maximum stress component: 2.8675569268388633e-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 2.68475272e-01 0.00000000e+00] [0.00000000e+00 7.31524728e-01 0.00000000e+00] [0.00000000e+00 7.68475272e-01 5.00000000e-01] [0.00000000e+00 2.31524728e-01 5.00000000e-01] [5.00000000e-01 2.68475272e-01 5.00000000e-01] [5.00000000e-01 7.31524728e-01 5.00000000e-01] [5.00000000e-01 7.68475272e-01 0.00000000e+00] [5.00000000e-01 2.31524728e-01 0.00000000e+00] [2.21225035e-01 1.00000000e+00 0.00000000e+00] [7.78774965e-01 1.00000000e+00 4.32577329e-36] [2.21225035e-01 5.00000000e-01 5.00000000e-01] [7.78774965e-01 5.00000000e-01 5.00000000e-01] [7.21225035e-01 1.00000000e+00 5.00000000e-01] [2.78774965e-01 1.00000000e+00 5.00000000e-01] [7.21225035e-01 5.00000000e-01 0.00000000e+00] [2.78774965e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.175885717406957, -2.883694006740093e-54, 1.499336924046352e-38], [8.786743214578102e-54, 8.437649803049952, -2.781369067270106e-16], [-5.40453504708648e-37, -1.9043873501213105e-16, 5.231401429810505]]) forces = [[-1.56578218e-64 -1.50360633e-10 4.95642393e-27] [ 1.56582381e-64 1.50360633e-10 -4.95646423e-27] [-1.56579363e-64 -1.50360633e-10 4.95643501e-27] [ 1.56583214e-64 1.50360633e-10 -4.95647229e-27] [-1.56578218e-64 -1.50360633e-10 4.95642393e-27] [ 1.56583214e-64 1.50360633e-10 -4.95647229e-27] [ 2.37886465e-33 -1.50360633e-10 4.95644005e-27] [ 1.56583214e-64 1.50360633e-10 -4.95647229e-27] [-2.36673326e-10 1.10509404e-64 -5.74578405e-49] [ 2.36673326e-10 -1.10509404e-64 5.74578405e-49] [-2.36673326e-10 1.10509404e-64 -5.74578405e-49] [ 2.36673326e-10 -1.10509404e-64 5.74578405e-49] [-2.36673326e-10 1.10509404e-64 -5.74578405e-49] [ 2.36673326e-10 -1.10509404e-64 5.74578405e-49] [-2.36673326e-10 1.10509404e-64 -5.74578405e-49] [ 2.36673326e-10 -1.10509404e-64 5.74578405e-49]] stress = [-7.33526008e-11 2.86755693e-10 1.23424466e-11 4.96614749e-89 -4.76884465e-35 6.33782323e-64] energy per atom = -4.131560086613586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0