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 13:45:48 -72.864129 38.8816 BFGS: 1 13:45:49 -79.519936 26.5696 BFGS: 2 13:45:49 -83.981782 18.4707 BFGS: 3 13:45:49 -86.410370 11.5931 BFGS: 4 13:45:49 -87.580481 2.8191 BFGS: 5 13:45:49 -87.731383 1.7467 BFGS: 6 13:45:49 -87.788839 0.6082 BFGS: 7 13:45:49 -87.799003 0.5524 BFGS: 8 13:45:49 -87.827894 0.9106 BFGS: 9 13:45:49 -87.858870 1.1461 BFGS: 10 13:45:49 -87.892662 1.3387 BFGS: 11 13:45:49 -87.964998 1.3575 BFGS: 12 13:45:49 -88.030315 1.4147 BFGS: 13 13:45:49 -88.102715 1.4343 BFGS: 14 13:45:49 -88.185584 1.4221 BFGS: 15 13:45:49 -88.277735 1.3888 BFGS: 16 13:45:49 -88.377384 1.3608 BFGS: 17 13:45:49 -88.484087 1.3398 BFGS: 18 13:45:49 -88.597867 1.3400 BFGS: 19 13:45:49 -88.718580 1.3205 BFGS: 20 13:45:49 -88.843568 1.3096 BFGS: 21 13:45:49 -88.973799 1.3936 BFGS: 22 13:45:49 -89.105724 1.4481 BFGS: 23 13:45:49 -89.238697 1.4757 BFGS: 24 13:45:49 -89.371588 1.4807 BFGS: 25 13:45:49 -89.503314 1.4710 BFGS: 26 13:45:49 -89.629799 1.4265 BFGS: 27 13:45:49 -89.750526 1.3529 BFGS: 28 13:45:49 -89.863096 1.2723 BFGS: 29 13:45:49 -89.963351 1.1508 BFGS: 30 13:45:49 -90.049699 0.9979 BFGS: 31 13:45:49 -90.119997 0.8136 BFGS: 32 13:45:49 -90.172176 0.5958 BFGS: 33 13:45:49 -90.204407 0.3408 BFGS: 34 13:45:49 -90.215313 0.0552 BFGS: 35 13:45:49 -90.215366 0.0120 BFGS: 36 13:45:49 -90.215369 0.0013 BFGS: 37 13:45:49 -90.215369 0.0001 BFGS: 38 13:45:49 -90.215369 0.0000 BFGS: 39 13:45:49 -90.215369 0.0000 BFGS: 40 13:45:49 -90.215369 0.0000 Minimization converged after 40 steps. Maximum force component: 1.4734721262824128e-10 eV/Angstrom Maximum stress component: 3.86534437062009e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0. 0.65929595] [0. 0. 0.34070405] [0.5 0.5 0.15929595] [0.5 0.5 0.84070405]] cellpar = Cell([[2.6398599215886365, -6.5051853857229e-35, -1.906426781560391e-31], [-4.264290340953037e-35, 2.6398599215886343, -1.3937823472123464e-17], [-4.065004663918172e-32, -4.105253991778805e-17, 10.690079925386703]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.30155143e-31 5.65589278e-28 -1.47347213e-10] [ 1.30155143e-31 -5.65979744e-28 1.47347213e-10] [ 1.30155143e-31 5.65654356e-28 -1.47347213e-10] [ 1.30155143e-31 -5.65979744e-28 1.47347213e-10]] stress = [ 1.09263336e-11 1.09263336e-11 3.86534437e-11 -2.16693510e-26 -3.49420686e-33 1.95887241e-48] energy per atom = -15.03589484205081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0