element(s): ['Al', 'Cr'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0105', '2.8863976', '0.68100698'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.68100698]] spacegroup = 139 cell = [[3.0105, 0, 0], [0, 3.0105, 0], [0, 0, 8.6895]] ========================================= Step Time Energy fmax BFGS: 0 16:17:46 -72.864129 38.881575 BFGS: 1 16:17:46 -79.519936 26.569590 BFGS: 2 16:17:46 -83.981782 18.470712 BFGS: 3 16:17:46 -86.410370 11.593119 BFGS: 4 16:17:46 -87.580481 2.819073 BFGS: 5 16:17:46 -87.731383 1.746749 BFGS: 6 16:17:46 -87.788839 0.608197 BFGS: 7 16:17:46 -87.799003 0.552364 BFGS: 8 16:17:46 -87.827894 0.910557 BFGS: 9 16:17:46 -87.858870 1.146137 BFGS: 10 16:17:46 -87.892662 1.338684 BFGS: 11 16:17:46 -87.964998 1.357489 BFGS: 12 16:17:46 -88.030315 1.414673 BFGS: 13 16:17:46 -88.102715 1.434281 BFGS: 14 16:17:46 -88.185584 1.422123 BFGS: 15 16:17:46 -88.277735 1.388805 BFGS: 16 16:17:46 -88.377384 1.360751 BFGS: 17 16:17:46 -88.484087 1.339795 BFGS: 18 16:17:46 -88.597867 1.340037 BFGS: 19 16:17:46 -88.718580 1.320471 BFGS: 20 16:17:46 -88.843568 1.309595 BFGS: 21 16:17:46 -88.973799 1.393629 BFGS: 22 16:17:46 -89.105724 1.448121 BFGS: 23 16:17:46 -89.238697 1.475725 BFGS: 24 16:17:46 -89.371588 1.480687 BFGS: 25 16:17:46 -89.503314 1.470995 BFGS: 26 16:17:46 -89.629799 1.426453 BFGS: 27 16:17:46 -89.750526 1.352906 BFGS: 28 16:17:46 -89.863096 1.272338 BFGS: 29 16:17:46 -89.963351 1.150794 BFGS: 30 16:17:46 -90.049699 0.997944 BFGS: 31 16:17:46 -90.119997 0.813584 BFGS: 32 16:17:46 -90.172176 0.595798 BFGS: 33 16:17:46 -90.204407 0.340770 BFGS: 34 16:17:46 -90.215313 0.055202 BFGS: 35 16:17:46 -90.215366 0.012019 BFGS: 36 16:17:46 -90.215369 0.001346 BFGS: 37 16:17:46 -90.215369 0.000089 BFGS: 38 16:17:47 -90.215369 0.000001 BFGS: 39 16:17:47 -90.215369 0.000000 BFGS: 40 16:17:47 -90.215369 0.000000 Minimization converged after 40 steps. Maximum force component: 1.4731618266649397e-10 eV/Angstrom Maximum stress component: 3.864862712524212e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.11187924e-35 0.00000000e+00 6.59295952e-01] [0.00000000e+00 0.00000000e+00 3.40704048e-01] [5.00000000e-01 5.00000000e-01 1.59295952e-01] [5.00000000e-01 5.00000000e-01 8.40704048e-01]] cellpar = Cell([[2.6398599215886347, 5.380288646814834e-35, -1.0091996620521172e-33], [9.413289492065244e-35, 2.639859921588634, 6.066457165833947e-17], [1.663556049796597e-31, 1.7586061069656413e-16, 10.690079925386705]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.29248732e-42 -2.42360257e-27 -1.47316183e-10] [-2.60310286e-31 2.42360257e-27 1.47316183e-10] [-6.50775715e-32 -2.42347242e-27 -1.47316183e-10] [-1.62693929e-31 2.42347242e-27 1.47316183e-10]] stress = [ 1.09175107e-11 1.09175107e-11 3.86486271e-11 4.33332754e-26 -3.49420685e-33 -3.91774480e-48] energy per atom = -15.035894842050814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0