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 11:49:35 13.859881 89.214039 BFGS: 1 11:49:35 0.977906 82.547656 BFGS: 2 11:49:35 -10.925618 76.236825 BFGS: 3 11:49:35 -21.913693 70.337091 BFGS: 4 11:49:35 -32.045974 64.821973 BFGS: 5 11:49:35 -41.378277 59.666744 BFGS: 6 11:49:35 -49.962834 54.848309 BFGS: 7 11:49:35 -57.849002 50.361806 BFGS: 8 11:49:35 -65.084059 46.153185 BFGS: 9 11:49:35 -71.708768 42.220802 BFGS: 10 11:49:35 -77.763229 38.547048 BFGS: 11 11:49:35 -83.284989 35.115460 BFGS: 12 11:49:35 -88.309204 31.910645 BFGS: 13 11:49:35 -92.868799 28.918205 BFGS: 14 11:49:35 -96.994610 26.124674 BFGS: 15 11:49:35 -100.715516 23.517453 BFGS: 16 11:49:35 -104.058570 21.084754 BFGS: 17 11:49:35 -107.049204 18.820906 BFGS: 18 11:49:35 -109.711773 16.704710 BFGS: 19 11:49:35 -112.067791 14.732010 BFGS: 20 11:49:35 -114.138097 12.893752 BFGS: 21 11:49:35 -115.942214 11.181460 BFGS: 22 11:49:36 -117.501640 9.625076 BFGS: 23 11:49:36 -118.832713 8.140398 BFGS: 24 11:49:36 -119.954411 6.804700 BFGS: 25 11:49:36 -120.877558 5.519603 BFGS: 26 11:49:36 -121.614843 4.325538 BFGS: 27 11:49:36 -122.179484 3.216769 BFGS: 28 11:49:36 -122.583869 2.187916 BFGS: 29 11:49:36 -122.840129 1.239000 BFGS: 30 11:49:36 -122.958834 0.355043 BFGS: 31 11:49:37 -122.970041 0.018739 BFGS: 32 11:49:37 -122.970073 0.000306 BFGS: 33 11:49:37 -122.970073 0.000000 BFGS: 34 11:49:37 -122.970073 0.000000 Minimization converged after 34 steps. Maximum force component: 1.8844795098281154e-29 eV/Angstrom Maximum stress component: 2.4274292158477835e-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([[6.003421776129199, 2.2805427727748357e-32, 4.3959178134043096e-33], [1.4415565725888658e-32, 6.003421776129199, 6.557865607479888e-18], [-6.702060234944773e-33, 6.557865607479898e-18, 6.003421776129199]]) forces = [[-3.94655395e-31 -1.71675097e-29 -1.89927909e-30] [-3.26823999e-30 1.88324621e-29 -1.01130445e-29] [-9.86638487e-32 -1.42075942e-29 1.26289726e-29] [-5.91983092e-31 1.88447951e-29 6.70914171e-30] [ 3.35457086e-30 -1.71675097e-29 1.04583680e-29] [-3.97121991e-30 1.69455160e-29 8.09043559e-30] [-3.15724316e-30 1.45529177e-29 -9.31140072e-30] [ 4.01438534e-30 -1.55888881e-29 -1.15375038e-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 = [-2.42742922e-13 -2.42742922e-13 -2.42742922e-13 1.19581810e-30 1.13999118e-34 -5.17236096e-52] energy per atom = -10.247506075680347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0