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_001 ==== 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 09:47:05 -58.970758 3.617335 BFGS: 1 09:47:06 -59.352746 3.217165 BFGS: 2 09:47:06 -59.610763 2.883907 BFGS: 3 09:47:06 -59.808174 2.612481 BFGS: 4 09:47:06 -59.981812 2.382832 BFGS: 5 09:47:06 -60.145065 2.181149 BFGS: 6 09:47:06 -60.302406 1.999407 BFGS: 7 09:47:06 -60.455167 1.832761 BFGS: 8 09:47:06 -60.603496 1.678068 BFGS: 9 09:47:06 -60.747076 1.533147 BFGS: 10 09:47:06 -60.885416 1.396411 BFGS: 11 09:47:06 -61.017984 1.266659 BFGS: 12 09:47:07 -61.144272 1.142964 BFGS: 13 09:47:07 -61.263838 1.024604 BFGS: 14 09:47:07 -61.376343 0.911005 BFGS: 15 09:47:07 -61.481573 0.837304 BFGS: 16 09:47:07 -61.579431 0.852313 BFGS: 17 09:47:07 -61.669923 0.864794 BFGS: 18 09:47:07 -61.753155 0.874834 BFGS: 19 09:47:07 -61.829339 0.882649 BFGS: 20 09:47:07 -61.898792 0.888604 BFGS: 21 09:47:07 -61.961945 0.893254 BFGS: 22 09:47:07 -62.019354 0.897407 BFGS: 23 09:47:07 -62.071722 0.902211 BFGS: 24 09:47:07 -62.119918 0.909296 BFGS: 25 09:47:07 -62.165005 0.920939 BFGS: 26 09:47:08 -62.208257 0.940224 BFGS: 27 09:47:08 -62.251139 0.971050 BFGS: 28 09:47:08 -62.295216 1.017683 BFGS: 29 09:47:08 -62.341045 1.083319 BFGS: 30 09:47:08 -62.392005 1.169169 BFGS: 31 09:47:08 -62.452185 1.276800 BFGS: 32 09:47:08 -62.523555 1.402544 BFGS: 33 09:47:08 -62.607257 1.540456 BFGS: 34 09:47:08 -62.705318 1.686219 BFGS: 35 09:47:08 -62.819263 1.834638 BFGS: 36 09:47:08 -62.950034 1.979433 BFGS: 37 09:47:08 -63.097865 2.113146 BFGS: 38 09:47:08 -63.262155 2.227201 BFGS: 39 09:47:08 -63.441340 2.312125 BFGS: 40 09:47:08 -63.632812 2.358171 BFGS: 41 09:47:08 -63.832941 2.365135 BFGS: 42 09:47:08 -64.033390 2.404072 BFGS: 43 09:47:09 -64.227183 2.392381 BFGS: 44 09:47:09 -64.409618 2.330636 BFGS: 45 09:47:09 -64.576458 2.221990 BFGS: 46 09:47:09 -64.724292 2.072013 BFGS: 47 09:47:09 -64.850857 1.888283 BFGS: 48 09:47:09 -64.955298 1.679767 BFGS: 49 09:47:09 -65.038327 1.456098 BFGS: 50 09:47:09 -65.102298 1.226832 BFGS: 51 09:47:09 -65.151165 1.104120 BFGS: 52 09:47:09 -65.190236 1.118629 BFGS: 53 09:47:09 -65.225393 1.129613 BFGS: 54 09:47:09 -65.261580 1.136375 BFGS: 55 09:47:09 -65.301723 1.138373 BFGS: 56 09:47:09 -65.346982 1.135064 BFGS: 57 09:47:09 -65.397479 1.125711 BFGS: 58 09:47:09 -65.452791 1.109235 BFGS: 59 09:47:09 -65.508867 1.085645 BFGS: 60 09:47:09 -65.560254 1.057096 BFGS: 61 09:47:09 -65.607606 1.023804 BFGS: 62 09:47:09 -65.651288 0.985871 BFGS: 63 09:47:09 -65.691528 0.943320 BFGS: 64 09:47:09 -65.728480 0.896115 BFGS: 65 09:47:09 -65.762261 0.844174 BFGS: 66 09:47:09 -65.792973 0.787373 BFGS: 67 09:47:09 -65.820717 0.725540 BFGS: 68 09:47:09 -65.845611 0.658453 BFGS: 69 09:47:09 -65.867814 0.585824 BFGS: 70 09:47:09 -65.887552 0.559206 BFGS: 71 09:47:09 -65.905166 0.626896 BFGS: 72 09:47:09 -65.921183 0.683036 BFGS: 73 09:47:09 -65.936432 0.721615 BFGS: 74 09:47:09 -65.952253 0.730511 BFGS: 75 09:47:09 -65.970887 0.678992 BFGS: 76 09:47:09 -65.989098 0.537669 BFGS: 77 09:47:09 -66.005849 0.288026 BFGS: 78 09:47:09 -66.014384 0.141708 BFGS: 79 09:47:09 -66.017717 0.118899 BFGS: 80 09:47:09 -66.019809 0.102525 BFGS: 81 09:47:09 -66.022623 0.101172 BFGS: 82 09:47:09 -66.028266 0.156339 BFGS: 83 09:47:09 -66.045213 0.287681 BFGS: 84 09:47:09 -66.061902 0.387884 BFGS: 85 09:47:09 -66.069586 0.406445 BFGS: 86 09:47:09 -66.079126 0.336989 BFGS: 87 09:47:09 -66.094782 0.180643 BFGS: 88 09:47:09 -66.103270 0.072322 BFGS: 89 09:47:09 -66.104682 0.031692 BFGS: 90 09:47:09 -66.104927 0.012041 BFGS: 91 09:47:09 -66.104961 0.001843 BFGS: 92 09:47:09 -66.104961 0.000494 BFGS: 93 09:47:09 -66.104961 0.000344 BFGS: 94 09:47:10 -66.104961 0.000091 BFGS: 95 09:47:10 -66.104961 0.000035 BFGS: 96 09:47:10 -66.104961 0.000004 BFGS: 97 09:47:10 -66.104961 0.000000 BFGS: 98 09:47:10 -66.104961 0.000000 BFGS: 99 09:47:10 -66.104961 0.000000 Minimization converged after 99 steps. Maximum force component: 2.366729785242828e-10 eV/Angstrom Maximum stress component: 2.8675502172353285e-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 9.42458866e-33] [3.67342881e-38 7.31524728e-01 0.00000000e+00] [0.00000000e+00 7.68475272e-01 5.00000000e-01] [2.35098870e-38 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 1.88491773e-32] [5.00000000e-01 2.31524728e-01 5.89036791e-33] [2.21225035e-01 1.00000000e+00 0.00000000e+00] [7.78774965e-01 1.00000000e+00 3.86584879e-34] [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 4.71229433e-33] [2.78774965e-01 5.00000000e-01 4.71229433e-33]] cellpar = Cell([[6.175885717406957, -2.277497864526083e-53, 1.7172915650034176e-38], [4.764530024038899e-53, 8.43764980304995, 1.776373833044697e-16], [-2.793185950393249e-37, 9.3111026306515e-17, 5.231401429810505]]) forces = [[-8.49034457e-64 -1.50358071e-10 -3.16548030e-27] [ 8.49034457e-64 1.50358071e-10 3.16548030e-27] [-8.49034457e-64 -1.50358071e-10 -3.16548030e-27] [ 8.49034457e-64 1.50358071e-10 3.16548030e-27] [ 1.07048909e-32 -1.50358071e-10 -3.16548030e-27] [ 8.49034457e-64 1.50358071e-10 3.16548030e-27] [ 7.13659394e-33 -1.50358071e-10 -3.16548030e-27] [ 8.49034457e-64 1.50358071e-10 3.16548030e-27] [-2.36672979e-10 8.72785262e-64 -6.58102381e-49] [ 2.36672979e-10 -8.72785262e-64 6.58102381e-49] [-2.36672979e-10 1.14768201e-48 6.44820011e-32] [ 2.36672979e-10 -8.72785262e-64 6.58102381e-49] [-2.36672979e-10 5.73841004e-49 3.22410005e-32] [ 2.36672979e-10 -8.72785262e-64 6.58102381e-49] [-2.36672979e-10 1.14768201e-48 6.44820011e-32] [ 2.36672979e-10 -8.72785262e-64 6.58102381e-49]] stress = [-7.33528459e-11 2.86755022e-10 1.23421866e-11 -1.41911960e-25 -1.49026395e-36 2.31599105e-53] energy per atom = -4.131560086613583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0