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 18:10:10 -20.620527 65.9340 BFGS: 1 18:10:10 -32.929635 48.4203 BFGS: 2 18:10:10 -38.175020 45.4827 BFGS: 3 18:10:10 -42.144899 36.3868 BFGS: 4 18:10:10 -45.200453 30.7974 BFGS: 5 18:10:10 -47.217543 27.1216 BFGS: 6 18:10:10 -48.807135 24.0654 BFGS: 7 18:10:10 -50.099409 21.6046 BFGS: 8 18:10:10 -51.207737 19.4186 BFGS: 9 18:10:10 -52.177352 17.4534 BFGS: 10 18:10:10 -53.036171 15.8793 BFGS: 11 18:10:10 -53.809031 14.7801 BFGS: 12 18:10:10 -54.503650 13.6688 BFGS: 13 18:10:10 -55.132394 12.5686 BFGS: 14 18:10:10 -55.699770 11.4776 BFGS: 15 18:10:10 -56.212077 10.4036 BFGS: 16 18:10:10 -56.672661 9.3466 BFGS: 17 18:10:10 -57.085534 8.3219 BFGS: 18 18:10:10 -57.453533 7.3172 BFGS: 19 18:10:10 -57.779736 6.3339 BFGS: 20 18:10:10 -58.065976 5.3797 BFGS: 21 18:10:10 -58.314664 4.4570 BFGS: 22 18:10:10 -58.528492 3.5995 BFGS: 23 18:10:10 -58.709635 2.7424 BFGS: 24 18:10:10 -58.860148 1.9215 BFGS: 25 18:10:10 -58.982582 2.1880 BFGS: 26 18:10:10 -59.077658 2.4561 BFGS: 27 18:10:10 -59.148730 2.6630 BFGS: 28 18:10:10 -59.198888 2.8064 BFGS: 29 18:10:10 -59.233535 2.8911 BFGS: 30 18:10:10 -59.262129 3.1516 BFGS: 31 18:10:10 -59.303407 3.2345 BFGS: 32 18:10:10 -59.388871 2.9499 BFGS: 33 18:10:10 -59.490285 1.9464 BFGS: 34 18:10:10 -59.554365 0.8283 BFGS: 35 18:10:10 -59.566735 0.2794 BFGS: 36 18:10:10 -59.567373 0.0825 BFGS: 37 18:10:10 -59.567435 0.0091 BFGS: 38 18:10:10 -59.567437 0.0016 BFGS: 39 18:10:10 -59.567437 0.0004 BFGS: 40 18:10:11 -59.567437 0.0001 BFGS: 41 18:10:11 -59.567437 0.0000 BFGS: 42 18:10:11 -59.567437 0.0000 BFGS: 43 18:10:11 -59.567437 0.0000 Minimization converged after 43 steps. Maximum force component: 5.293261009495014e-10 eV/Angstrom Maximum stress component: 1.998385582792e-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([[3.582866509322366, -1.8282574839300455e-17, 1.0664281326477727e-34], [-1.791433254661183, 3.1028534154416385, 1.5008770185364126e-34], [-1.1608920582304032e-35, 4.468312577612343e-34, 7.497144109348093]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.19632727e-46 -3.15479393e-44 -5.29326101e-10] [-8.19632727e-46 3.15479393e-44 5.29326101e-10] [-9.42127773e-31 -1.29767260e-45 -2.18536205e-11] [-7.06595829e-31 -4.07953292e-31 2.18536205e-11]] stress = [1.99838558e-11 1.99838558e-11 8.42019241e-13 4.52149497e-32 7.83145902e-32 8.29113968e-28] 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