element(s): ['C', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4189', '1.0212949', '1.1326801', '0.18508616', '0.18705273'] 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. 0. 0. ] [0.18508616 0.18705273 0. ]] spacegroup = 58 cell = [[4.4189, 0, 0], [0, 4.513, 0], [0, 0, 5.0052]] ========================================= Step Time Energy fmax BFGS: 0 15:41:02 -22.161512 68.501805 BFGS: 1 15:41:02 -35.004678 32.934264 BFGS: 2 15:41:02 -34.779752 14.697304 BFGS: 3 15:41:02 -35.760329 15.367004 BFGS: 4 15:41:02 -30.944975 61.612347 BFGS: 5 15:41:02 -36.303813 6.972861 BFGS: 6 15:41:02 -36.369944 0.100360 BFGS: 7 15:41:02 -36.370185 0.071205 BFGS: 8 15:41:02 -36.377986 1.147857 BFGS: 9 15:41:02 -36.386520 1.514961 BFGS: 10 15:41:02 -36.395042 1.420352 BFGS: 11 15:41:02 -36.402703 1.033892 BFGS: 12 15:41:02 -36.408403 0.416277 BFGS: 13 15:41:02 -36.410860 0.392190 BFGS: 14 15:41:02 -36.411005 0.400004 BFGS: 15 15:41:02 -36.411384 0.177643 BFGS: 16 15:41:02 -36.411467 0.032491 BFGS: 17 15:41:02 -36.411501 0.074575 BFGS: 18 15:41:02 -36.411607 0.213409 BFGS: 19 15:41:02 -36.411867 0.411930 BFGS: 20 15:41:02 -36.412631 0.702572 BFGS: 21 15:41:02 -36.414232 0.817100 BFGS: 22 15:41:02 -36.415868 0.631912 BFGS: 23 15:41:02 -36.417164 0.406275 BFGS: 24 15:41:02 -36.418233 0.335330 BFGS: 25 15:41:02 -36.419170 0.400336 BFGS: 26 15:41:02 -36.419822 0.421580 BFGS: 27 15:41:02 -36.420246 0.457588 BFGS: 28 15:41:02 -36.420466 0.407126 BFGS: 29 15:41:02 -36.420785 0.324782 BFGS: 30 15:41:02 -36.421048 0.060592 BFGS: 31 15:41:02 -36.421116 0.004795 BFGS: 32 15:41:02 -36.421131 0.007692 BFGS: 33 15:41:02 -36.421132 0.001483 BFGS: 34 15:41:02 -36.421132 0.002121 BFGS: 35 15:41:02 -36.421133 0.011357 BFGS: 36 15:41:02 -36.421135 0.017731 BFGS: 37 15:41:02 -36.421137 0.018456 BFGS: 38 15:41:02 -36.421138 0.010108 BFGS: 39 15:41:02 -36.421138 0.002246 BFGS: 40 15:41:02 -36.421138 0.002032 BFGS: 41 15:41:02 -36.421138 0.006008 BFGS: 42 15:41:02 -36.421139 0.012452 BFGS: 43 15:41:02 -36.421140 0.022319 BFGS: 44 15:41:02 -36.421144 0.035615 BFGS: 45 15:41:02 -36.421156 0.041276 BFGS: 46 15:41:02 -36.421164 0.082225 BFGS: 47 15:41:02 -36.421185 0.038228 BFGS: 48 15:41:02 -36.421194 0.020205 BFGS: 49 15:41:02 -36.421196 0.027468 BFGS: 50 15:41:03 -36.421198 0.005547 BFGS: 51 15:41:03 -36.421198 0.001046 BFGS: 52 15:41:03 -36.421198 0.000211 BFGS: 53 15:41:03 -36.421198 0.000189 BFGS: 54 15:41:03 -36.421198 0.000001 BFGS: 55 15:41:03 -36.421198 0.000000 Minimization converged after 55 steps. Maximum force component: 7.34629204850163e-09 eV/Angstrom Maximum stress component: 3.2920818725590984e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.14952492e-01 2.14952492e-01 4.78279264e-35] [7.85047508e-01 7.85047508e-01 9.75660311e-37] [2.85047508e-01 7.14952492e-01 5.00000000e-01] [7.14952492e-01 2.85047508e-01 5.00000000e-01]] cellpar = Cell([[4.107592470991034, 5.719994787472812e-34, 0.0], [-5.668978005024108e-34, 4.107592473185218, 0.0], [0.0, 0.0, 5.0600055776904735]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.38556580e-09 7.34629205e-09 0.00000000e+00] [-6.38556580e-09 -7.34629205e-09 -1.94904325e-33] [-6.38556580e-09 7.34629205e-09 0.00000000e+00] [ 6.38556580e-09 -7.34629205e-09 0.00000000e+00]] stress = [-3.29208187e-10 -3.07998913e-10 -5.30650454e-11 0.00000000e+00 0.00000000e+00 9.35094991e-32] energy per atom = -5.962733271581745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.