element(s): ['C', 'O'] AFLOW prototype label: AB_cP8_198_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6402', '0.45400088', '0.57106038'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.45400088 0.45400088 0.45400088] [0.57106038 0.57106038 0.57106038]] spacegroup = 198 cell = [[5.6402, 0, 0], [0, 5.6402, 0], [0, 0, 5.6402]] ========================================= Step Time Energy fmax BFGS: 0 12:37:02 -46.731491 37.457807 BFGS: 1 12:37:02 -34.633195 68.242810 BFGS: 2 12:37:02 -47.533436 20.682782 BFGS: 3 12:37:02 -47.652447 23.110110 BFGS: 4 12:37:02 -48.201218 3.447043 BFGS: 5 12:37:02 -48.216852 0.521910 BFGS: 6 12:37:03 -48.217517 0.089295 BFGS: 7 12:37:03 -48.217958 0.231938 BFGS: 8 12:37:03 -48.221018 1.047779 BFGS: 9 12:37:03 -48.227708 2.031415 BFGS: 10 12:37:03 -48.236191 2.599671 BFGS: 11 12:37:03 -48.245375 2.909481 BFGS: 12 12:37:03 -48.255602 2.987612 BFGS: 13 12:37:03 -48.266667 2.874247 BFGS: 14 12:37:03 -48.278030 2.616803 BFGS: 15 12:37:03 -48.289000 2.269777 BFGS: 16 12:37:04 -48.299195 1.840429 BFGS: 17 12:37:04 -48.308206 1.325943 BFGS: 18 12:37:04 -48.315503 0.727818 BFGS: 19 12:37:04 -48.320465 0.054820 BFGS: 20 12:37:04 -48.322479 0.674017 BFGS: 21 12:37:04 -48.322668 0.693255 BFGS: 22 12:37:04 -48.323769 0.516840 BFGS: 23 12:37:04 -48.324191 0.190511 BFGS: 24 12:37:05 -48.324257 0.015851 BFGS: 25 12:37:05 -48.324262 0.031667 BFGS: 26 12:37:05 -48.324306 0.118002 BFGS: 27 12:37:05 -48.324386 0.208054 BFGS: 28 12:37:05 -48.324607 0.350175 BFGS: 29 12:37:05 -48.325034 0.480904 BFGS: 30 12:37:05 -48.325667 0.489099 BFGS: 31 12:37:05 -48.326148 0.282759 BFGS: 32 12:37:05 -48.326293 0.066918 BFGS: 33 12:37:06 -48.326309 0.001649 BFGS: 34 12:37:06 -48.326310 0.000635 BFGS: 35 12:37:06 -48.326310 0.000099 BFGS: 36 12:37:06 -48.326310 0.000001 BFGS: 37 12:37:06 -48.326310 0.000000 BFGS: 38 12:37:06 -48.326310 0.000000 Minimization converged after 38 steps. Maximum force component: 2.3578354752859857e-09 eV/Angstrom Maximum stress component: 4.3571658271386965e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.44582122 0.44582122 0.44582122] [0.05417878 0.55417878 0.94582122] [0.55417878 0.94582122 0.05417878] [0.94582122 0.05417878 0.55417878] [0.57176259 0.57176259 0.57176259] [0.92823741 0.42823741 0.07176259] [0.42823741 0.07176259 0.92823741] [0.07176259 0.92823741 0.42823741]] cellpar = Cell([5.149310962142917, 5.149310962142917, 5.149310962142917]) forces = [[ 2.33632489e-09 2.33632489e-09 2.33632489e-09] [-2.33632489e-09 -2.33632489e-09 2.33632489e-09] [-2.33632489e-09 2.33632489e-09 -2.33632489e-09] [ 2.33632489e-09 -2.33632489e-09 -2.33632489e-09] [-2.35783548e-09 -2.35783548e-09 -2.35783548e-09] [ 2.35783548e-09 2.35783548e-09 -2.35783548e-09] [ 2.35783548e-09 -2.35783548e-09 2.35783548e-09] [-2.35783548e-09 2.35783548e-09 2.35783548e-09]] stress = [4.35716583e-11 4.35716583e-11 4.35716583e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.9331299156561945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0