element(s): ['N', 'U'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.328'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.328, 0, 0], [0, 5.328, 0], [0, 0, 5.328]] ========================================= Step Time Energy fmax BFGS: 0 17:10:21 13.859881 89.214039 BFGS: 1 17:10:22 0.977906 82.547656 BFGS: 2 17:10:22 -10.925618 76.236825 BFGS: 3 17:10:22 -21.913693 70.337091 BFGS: 4 17:10:22 -32.045974 64.821973 BFGS: 5 17:10:22 -41.378277 59.666744 BFGS: 6 17:10:22 -49.962834 54.848309 BFGS: 7 17:10:23 -57.849002 50.361806 BFGS: 8 17:10:23 -65.084059 46.153185 BFGS: 9 17:10:23 -71.708768 42.220802 BFGS: 10 17:10:23 -77.763229 38.547048 BFGS: 11 17:10:23 -83.284989 35.115460 BFGS: 12 17:10:23 -88.309204 31.910645 BFGS: 13 17:10:23 -92.868799 28.918205 BFGS: 14 17:10:23 -96.994610 26.124674 BFGS: 15 17:10:23 -100.715516 23.517453 BFGS: 16 17:10:23 -104.058570 21.084754 BFGS: 17 17:10:23 -107.049204 18.820906 BFGS: 18 17:10:23 -109.711773 16.704710 BFGS: 19 17:10:23 -112.067791 14.732010 BFGS: 20 17:10:23 -114.138097 12.893752 BFGS: 21 17:10:24 -115.942214 11.181460 BFGS: 22 17:10:24 -117.501640 9.625076 BFGS: 23 17:10:24 -118.832713 8.140398 BFGS: 24 17:10:24 -119.954411 6.804700 BFGS: 25 17:10:25 -120.877558 5.519603 BFGS: 26 17:10:25 -121.614843 4.325538 BFGS: 27 17:10:25 -122.179484 3.216769 BFGS: 28 17:10:25 -122.583869 2.187916 BFGS: 29 17:10:25 -122.840129 1.239000 BFGS: 30 17:10:25 -122.958834 0.355043 BFGS: 31 17:10:26 -122.970041 0.018739 BFGS: 32 17:10:26 -122.970073 0.000306 BFGS: 33 17:10:26 -122.970073 0.000000 BFGS: 34 17:10:26 -122.970073 0.000000 Minimization converged after 34 steps. Maximum force component: 3.468650930230088e-29 eV/Angstrom Maximum stress component: 2.446488141646001e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'U', 'U', 'U', 'U'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 1. 1. ] [0. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ]] cellpar = Cell([[6.003421776129198, 8.978051821292896e-33, -2.309750536889318e-32], [-4.4369489170973543e-32, 6.003421776129198, -9.169967979601316e-18], [7.71688079830765e-32, -9.16996797960144e-18, 6.003421776129198]]) forces = [[-1.16423341e-29 -4.34120934e-30 1.85241376e-29] [-7.32579076e-30 2.43453047e-29 3.15970975e-29] [-1.64768627e-29 -6.51181401e-30 -2.13113913e-29] [-6.51181401e-30 2.21500340e-29 -2.90071715e-29] [-3.94655395e-31 -1.53915604e-29 -2.44686345e-29] [ 1.12353458e-29 1.94984431e-29 -2.26926852e-29] [ 1.34182834e-29 2.52949442e-29 3.46865093e-29] [ 5.91983092e-30 -1.99300974e-29 1.71798427e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.44648814e-13 -2.44648814e-13 -2.44648814e-13 -6.81354210e-29 1.70998677e-34 1.25585811e-50] energy per atom = -10.247506075680342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0