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 15:31:04 -9.038867 2.5531 BFGS: 1 15:31:04 -9.201249 2.2363 BFGS: 2 15:31:04 -9.410305 1.9558 BFGS: 3 15:31:04 -9.603690 1.7257 BFGS: 4 15:31:04 -9.774988 1.5316 BFGS: 5 15:31:04 -9.867081 1.3554 BFGS: 6 15:31:04 -10.006751 1.2207 BFGS: 7 15:31:04 -10.126499 1.1015 BFGS: 8 15:31:04 -10.233268 0.9968 BFGS: 9 15:31:04 -10.329309 0.8952 BFGS: 10 15:31:04 -10.415779 0.8164 BFGS: 11 15:31:04 -10.494408 0.7439 BFGS: 12 15:31:04 -10.565932 0.6771 BFGS: 13 15:31:04 -10.630957 0.6158 BFGS: 14 15:31:04 -10.690023 0.5594 BFGS: 15 15:31:04 -10.743623 0.5076 BFGS: 16 15:31:04 -10.792211 0.4601 BFGS: 17 15:31:04 -10.836202 0.4165 BFGS: 18 15:31:04 -10.875979 0.3765 BFGS: 19 15:31:04 -10.911897 0.3398 BFGS: 20 15:31:04 -10.944280 0.3062 BFGS: 21 15:31:04 -10.973427 0.2754 BFGS: 22 15:31:04 -10.999615 0.2473 BFGS: 23 15:31:04 -11.023096 0.2215 BFGS: 24 15:31:04 -11.044103 0.1980 BFGS: 25 15:31:04 -11.062852 0.1765 BFGS: 26 15:31:04 -11.079541 0.1569 BFGS: 27 15:31:04 -11.094349 0.1391 BFGS: 28 15:31:04 -11.107446 0.1228 BFGS: 29 15:31:04 -11.118983 0.1080 BFGS: 30 15:31:04 -11.129102 0.0945 BFGS: 31 15:31:05 -11.137933 0.0823 BFGS: 32 15:31:05 -11.145594 0.0711 BFGS: 33 15:31:05 -11.152194 0.0611 BFGS: 34 15:31:05 -11.157834 0.0520 BFGS: 35 15:31:05 -11.162606 0.0437 BFGS: 36 15:31:05 -11.166593 0.0363 BFGS: 37 15:31:05 -11.169872 0.0296 BFGS: 38 15:31:05 -11.172514 0.0236 BFGS: 39 15:31:05 -11.174585 0.0182 BFGS: 40 15:31:05 -11.176142 0.0134 BFGS: 41 15:31:05 -11.177240 0.0116 BFGS: 42 15:31:05 -11.177929 0.0120 BFGS: 43 15:31:05 -11.178254 0.0125 BFGS: 44 15:31:05 -11.178295 0.0128 BFGS: 45 15:31:05 -11.178298 0.0129 BFGS: 46 15:31:05 -11.178310 0.0131 BFGS: 47 15:31:05 -11.178337 0.0132 BFGS: 48 15:31:05 -11.178408 0.0128 BFGS: 49 15:31:05 -11.178567 0.0097 BFGS: 50 15:31:05 -11.178859 0.0217 BFGS: 51 15:31:05 -11.179158 0.0438 BFGS: 52 15:31:05 -11.179415 0.0291 BFGS: 53 15:31:05 -11.179486 0.0125 BFGS: 54 15:31:05 -11.179487 0.0043 BFGS: 55 15:31:05 -11.179488 0.0000 BFGS: 56 15:31:05 -11.179488 0.0001 BFGS: 57 15:31:05 -11.179488 0.0000 BFGS: 58 15:31:05 -11.179488 0.0000 BFGS: 59 15:31:05 -11.179488 0.0000 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