element(s): ['N', 'U'] AFLOW prototype label: A3B2_hP5_164_ad_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8112', '1.5185243', '0.35070322', '0.7593484'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'U'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.35070322] [0.33333333 0.66666667 0.7593484 ]] spacegroup = 164 cell = [[3.8112, 0, 0], [-1.9056, 3.3005960189033, 0], [0, 0, 5.7874]] ========================================= Step Time Energy fmax BFGS: 0 17:39:53 -20.620527 65.933992 BFGS: 1 17:39:53 -32.929635 48.420334 BFGS: 2 17:39:53 -38.175020 45.482652 BFGS: 3 17:39:53 -42.144899 36.386814 BFGS: 4 17:39:53 -45.200453 30.797435 BFGS: 5 17:39:53 -47.217543 27.121567 BFGS: 6 17:39:53 -48.807135 24.065434 BFGS: 7 17:39:53 -50.099409 21.604564 BFGS: 8 17:39:53 -51.207737 19.418639 BFGS: 9 17:39:54 -52.177352 17.453418 BFGS: 10 17:39:54 -53.036171 15.879335 BFGS: 11 17:39:54 -53.809031 14.780087 BFGS: 12 17:39:54 -54.503650 13.668810 BFGS: 13 17:39:54 -55.132394 12.568612 BFGS: 14 17:39:54 -55.699770 11.477555 BFGS: 15 17:39:54 -56.212077 10.403552 BFGS: 16 17:39:54 -56.672661 9.346593 BFGS: 17 17:39:54 -57.085534 8.321887 BFGS: 18 17:39:54 -57.453533 7.317153 BFGS: 19 17:39:54 -57.779736 6.333920 BFGS: 20 17:39:55 -58.065976 5.379668 BFGS: 21 17:39:55 -58.314664 4.457048 BFGS: 22 17:39:55 -58.528492 3.599534 BFGS: 23 17:39:55 -58.709635 2.742399 BFGS: 24 17:39:55 -58.860148 1.921457 BFGS: 25 17:39:55 -58.982582 2.187981 BFGS: 26 17:39:55 -59.077658 2.456087 BFGS: 27 17:39:55 -59.148730 2.662991 BFGS: 28 17:39:55 -59.198888 2.806421 BFGS: 29 17:39:55 -59.233535 2.891143 BFGS: 30 17:39:56 -59.262129 3.151622 BFGS: 31 17:39:56 -59.303407 3.234461 BFGS: 32 17:39:56 -59.388871 2.949927 BFGS: 33 17:39:56 -59.490285 1.946352 BFGS: 34 17:39:56 -59.554365 0.828323 BFGS: 35 17:39:56 -59.566735 0.279380 BFGS: 36 17:39:56 -59.567373 0.082462 BFGS: 37 17:39:56 -59.567435 0.009064 BFGS: 38 17:39:56 -59.567437 0.001578 BFGS: 39 17:39:56 -59.567437 0.000429 BFGS: 40 17:39:56 -59.567437 0.000123 BFGS: 41 17:39:56 -59.567437 0.000001 BFGS: 42 17:39:57 -59.567437 0.000000 BFGS: 43 17:39:57 -59.567437 0.000000 Minimization converged after 43 steps. Maximum force component: 5.292300971239524e-10 eV/Angstrom Maximum stress component: 1.9976305734491944e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'U', 'U'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.441005 ] [0.66666667 0.33333333 0.558995 ] [0.33333333 0.66666667 0.78305793] [0.66666667 0.33333333 0.21694207]] cellpar = Cell([[3.582866509322359, -1.4826382960364547e-17, -6.79291513985418e-35], [-1.7914332546611795, 3.102853415441641, -1.4354394575080722e-34], [6.620145891073181e-35, -7.3350338182862045e-34, 7.497144109348093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.71063886e-31 8.15906585e-31 -5.29230097e-10] [-4.71063886e-31 -8.15906585e-31 5.29230097e-10] [-1.93647344e-46 2.14558688e-45 -2.19300612e-11] [ 1.93647344e-46 -2.14558688e-45 2.19300612e-11]] stress = [ 1.99763057e-11 1.99763057e-11 8.38875589e-13 8.89428628e-46 -5.46044390e-46 -6.05750450e-27] energy per atom = -11.913487417020345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0