element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 16:23:50 -9.038867 2.553095 BFGS: 1 16:23:50 -9.201249 2.236317 BFGS: 2 16:23:50 -9.410305 1.955790 BFGS: 3 16:23:50 -9.603690 1.725694 BFGS: 4 16:23:50 -9.774988 1.531647 BFGS: 5 16:23:50 -9.867081 1.355430 BFGS: 6 16:23:51 -10.006751 1.220687 BFGS: 7 16:23:51 -10.126499 1.101545 BFGS: 8 16:23:51 -10.233268 0.996769 BFGS: 9 16:23:51 -10.329309 0.895238 BFGS: 10 16:23:51 -10.415779 0.816433 BFGS: 11 16:23:51 -10.494408 0.743881 BFGS: 12 16:23:51 -10.565932 0.677144 BFGS: 13 16:23:51 -10.630957 0.615790 BFGS: 14 16:23:51 -10.690023 0.559411 BFGS: 15 16:23:51 -10.743623 0.507628 BFGS: 16 16:23:51 -10.792211 0.460088 BFGS: 17 16:23:51 -10.836202 0.416465 BFGS: 18 16:23:51 -10.875979 0.376456 BFGS: 19 16:23:51 -10.911897 0.339782 BFGS: 20 16:23:51 -10.944280 0.306183 BFGS: 21 16:23:51 -10.973427 0.275420 BFGS: 22 16:23:51 -10.999615 0.247271 BFGS: 23 16:23:51 -11.023096 0.221529 BFGS: 24 16:23:51 -11.044103 0.198006 BFGS: 25 16:23:51 -11.062852 0.176526 BFGS: 26 16:23:51 -11.079541 0.156926 BFGS: 27 16:23:51 -11.094349 0.139055 BFGS: 28 16:23:51 -11.107446 0.122776 BFGS: 29 16:23:51 -11.118983 0.107960 BFGS: 30 16:23:51 -11.129102 0.094488 BFGS: 31 16:23:51 -11.137933 0.082252 BFGS: 32 16:23:51 -11.145594 0.071149 BFGS: 33 16:23:51 -11.152194 0.061088 BFGS: 34 16:23:51 -11.157834 0.051981 BFGS: 35 16:23:51 -11.162606 0.043750 BFGS: 36 16:23:51 -11.166593 0.036321 BFGS: 37 16:23:51 -11.169872 0.029626 BFGS: 38 16:23:51 -11.172514 0.023605 BFGS: 39 16:23:51 -11.174585 0.018198 BFGS: 40 16:23:51 -11.176142 0.013354 BFGS: 41 16:23:51 -11.177240 0.011582 BFGS: 42 16:23:51 -11.177929 0.011990 BFGS: 43 16:23:51 -11.178254 0.012498 BFGS: 44 16:23:51 -11.178295 0.012830 BFGS: 45 16:23:51 -11.178298 0.012906 BFGS: 46 16:23:51 -11.178310 0.013084 BFGS: 47 16:23:51 -11.178337 0.013209 BFGS: 48 16:23:51 -11.178408 0.012849 BFGS: 49 16:23:51 -11.178567 0.009707 BFGS: 50 16:23:51 -11.178859 0.021732 BFGS: 51 16:23:51 -11.179158 0.043802 BFGS: 52 16:23:51 -11.179415 0.029121 BFGS: 53 16:23:51 -11.179486 0.012549 BFGS: 54 16:23:51 -11.179487 0.004263 BFGS: 55 16:23:51 -11.179488 0.000041 BFGS: 56 16:23:51 -11.179488 0.000125 BFGS: 57 16:23:51 -11.179488 0.000012 BFGS: 58 16:23:51 -11.179488 0.000000 BFGS: 59 16:23:51 -11.179488 0.000000 Minimization converged after 59 steps. Maximum force component: 7.91638104855954e-10 eV/Angstrom Maximum stress component: 8.4636058938828e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.67670507] [0.66666666 0.33333334 0.17670507] [0.66666666 0.33333334 0.32329493] [0.33333333 0.66666667 0.82329493]] cellpar = Cell([[3.909150078277049, -1.2647580899629303e-16, 3.2360284619684873e-37], [-1.9545750391385246, 3.3854232749938507, -1.8695681580755939e-37], [5.790823834638363e-35, 1.511037416637101e-34, 8.393213813610041]]) forces = [[-6.27395766e-35 -3.26004403e-34 -7.91638105e-10] [ 3.76437460e-34 -2.17336269e-34 -7.91638105e-10] [ 1.88218730e-34 3.26004403e-34 7.91638105e-10] [-4.07807248e-34 2.71670336e-34 7.91638105e-10]] stress = [-1.23845506e-12 -1.23845506e-12 -8.46360589e-12 4.62708972e-33 8.01435449e-33 6.40269474e-28] energy per atom = -2.7083882167938342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0