element(s): ['Be', 'O'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7102', '1.6238654', '9.9344193e-05', '0.37800066'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Be', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.50009934] [0.33333333 0.66666667 0.87800066]] spacegroup = 186 cell = [[2.7102, 0, 0], [-1.3551, 2.3471020493366, 0], [0, 0, 4.401]] ========================================= Step Time Energy fmax BFGS: 0 12:57:34 -18.828871 4.544515 BFGS: 1 12:57:34 -19.416370 3.989902 BFGS: 2 12:57:34 -19.928659 3.368784 BFGS: 3 12:57:34 -20.314478 2.467840 BFGS: 4 12:57:34 -20.548009 1.405116 BFGS: 5 12:57:34 -20.607644 0.352527 BFGS: 6 12:57:34 -20.611351 0.650588 BFGS: 7 12:57:34 -20.619464 0.701571 BFGS: 8 12:57:35 -20.656372 0.904898 BFGS: 9 12:57:35 -20.636209 2.164658 BFGS: 10 12:57:35 -20.800101 2.560346 BFGS: 11 12:57:35 -20.958363 2.895533 BFGS: 12 12:57:35 -21.107365 3.096792 BFGS: 13 12:57:35 -21.247109 3.275522 BFGS: 14 12:57:35 -21.374693 3.270328 BFGS: 15 12:57:35 -21.491778 3.460417 BFGS: 16 12:57:35 -21.597750 4.200807 BFGS: 17 12:57:35 -21.695853 4.889375 BFGS: 18 12:57:35 -21.785895 5.488137 BFGS: 19 12:57:35 -21.869054 6.051964 BFGS: 20 12:57:35 -21.946992 6.531910 BFGS: 21 12:57:35 -22.018141 6.890271 BFGS: 22 12:57:35 -22.078551 7.129594 BFGS: 23 12:57:35 -22.130890 7.117447 BFGS: 24 12:57:35 -22.212508 6.911368 BFGS: 25 12:57:35 -22.599026 6.022902 BFGS: 26 12:57:36 -23.405446 5.915662 BFGS: 27 12:57:36 -24.030517 5.712992 BFGS: 28 12:57:36 -24.602053 5.401306 BFGS: 29 12:57:36 -25.125848 4.878953 BFGS: 30 12:57:36 -25.594382 4.144525 BFGS: 31 12:57:36 -25.982132 3.188421 BFGS: 32 12:57:36 -26.261760 1.864096 BFGS: 33 12:57:36 -26.390610 0.497680 BFGS: 34 12:57:36 -26.394698 0.077081 BFGS: 35 12:57:36 -26.394778 0.011337 BFGS: 36 12:57:37 -26.394779 0.000545 BFGS: 37 12:57:37 -26.394779 0.000023 BFGS: 38 12:57:37 -26.394779 0.000002 BFGS: 39 12:57:37 -26.394779 0.000000 BFGS: 40 12:57:37 -26.394779 0.000000 Minimization converged after 40 steps. Maximum force component: 5.5976002167322e-12 eV/Angstrom Maximum stress component: 2.5919571137781058e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Be', 'Be', 'O', 'O'] basis = [[0.33333333 0.66666667 0.43905 ] [0.66666666 0.33333334 0.93905 ] [0.33333333 0.66666667 0.93905 ] [0.66666666 0.33333334 0.43905 ]] cellpar = Cell([[2.702532651805222, 1.1825218559687822e-16, 4.2522331321687445e-34], [-1.351266325902611, 2.3404619310202466, 1.0766107326007958e-33], [2.3789733149575646e-33, 9.633959001888169e-34, 3.136599757543008]]) forces = [[ 4.24553420e-45 1.71928378e-45 5.59760022e-12] [ 4.24553420e-45 1.71928378e-45 5.59760022e-12] [-4.24445243e-45 -1.71884571e-45 -5.59617394e-12] [-4.24445243e-45 -1.71884571e-45 -5.59617394e-12]] stress = [-1.14781558e-11 -1.14781558e-11 2.59195711e-11 -3.63347516e-44 1.93878273e-33 -3.81094477e-27] energy per atom = -6.598694743772733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.