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 12:44:43 -18.828871 4.544515 BFGS: 1 12:44:43 -19.416370 3.989902 BFGS: 2 12:44:44 -19.928659 3.368784 BFGS: 3 12:44:44 -20.314478 2.467840 BFGS: 4 12:44:45 -20.548009 1.405116 BFGS: 5 12:44:45 -20.607644 0.352527 BFGS: 6 12:44:46 -20.611351 0.650588 BFGS: 7 12:44:46 -20.619464 0.701571 BFGS: 8 12:44:47 -20.656372 0.904898 BFGS: 9 12:44:47 -20.636209 2.164658 BFGS: 10 12:44:47 -20.800101 2.560346 BFGS: 11 12:44:48 -20.958363 2.895533 BFGS: 12 12:44:48 -21.107365 3.096792 BFGS: 13 12:44:48 -21.247109 3.275522 BFGS: 14 12:44:49 -21.374693 3.270328 BFGS: 15 12:44:49 -21.491778 3.460417 BFGS: 16 12:44:50 -21.597750 4.200807 BFGS: 17 12:44:50 -21.695853 4.889375 BFGS: 18 12:44:50 -21.785895 5.488137 BFGS: 19 12:44:51 -21.869054 6.051964 BFGS: 20 12:44:51 -21.946992 6.531910 BFGS: 21 12:44:52 -22.018141 6.890271 BFGS: 22 12:44:52 -22.078551 7.129594 BFGS: 23 12:44:52 -22.130890 7.117447 BFGS: 24 12:44:53 -22.212508 6.911368 BFGS: 25 12:44:53 -22.599026 6.022902 BFGS: 26 12:44:53 -23.405446 5.915662 BFGS: 27 12:44:54 -24.030517 5.712992 BFGS: 28 12:44:54 -24.602053 5.401306 BFGS: 29 12:44:55 -25.125848 4.878953 BFGS: 30 12:44:56 -25.594382 4.144525 BFGS: 31 12:44:56 -25.982132 3.188421 BFGS: 32 12:44:57 -26.261760 1.864096 BFGS: 33 12:44:57 -26.390610 0.497680 BFGS: 34 12:44:58 -26.394698 0.077081 BFGS: 35 12:44:58 -26.394778 0.011337 BFGS: 36 12:44:59 -26.394779 0.000545 BFGS: 37 12:44:59 -26.394779 0.000023 BFGS: 38 12:45:00 -26.394779 0.000002 BFGS: 39 12:45:00 -26.394779 0.000000 BFGS: 40 12:45:01 -26.394779 0.000000 Minimization converged after 40 steps. Maximum force component: 5.673313103755472e-12 eV/Angstrom Maximum stress component: 2.5904905896286393e-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([[2.702532651805224, 5.613057416233194e-17, -1.4217126607371917e-36], [-1.351266325902612, 2.340461931020249, -4.490835963020436e-36], [-1.3986829457663634e-34, -4.1029529346240585e-35, 3.136599757543007]]) forces = [[ 1.76549820e-30 -5.96200692e-31 5.67331310e-12] [-3.58096333e-30 1.27894665e-30 5.67331310e-12] [-1.42128157e-30 4.46837725e-47 -5.67264353e-12] [ 8.43885932e-31 -1.46165331e-30 -5.67264353e-12]] stress = [-1.14495935e-11 -1.14495935e-11 2.59049059e-11 2.64246861e-45 4.50379635e-46 4.41225564e-27] energy per atom = -6.598694743772736 =============================================== 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.