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 13:41:33 -22.161512 68.5018 BFGS: 1 13:41:33 -35.004678 32.9343 BFGS: 2 13:41:33 -34.779752 14.6973 BFGS: 3 13:41:33 -35.760329 15.3670 BFGS: 4 13:41:33 -30.944975 61.6123 BFGS: 5 13:41:33 -36.303813 6.9729 BFGS: 6 13:41:33 -36.369944 0.1004 BFGS: 7 13:41:33 -36.370185 0.0712 BFGS: 8 13:41:33 -36.377986 1.1479 BFGS: 9 13:41:33 -36.386520 1.5150 BFGS: 10 13:41:33 -36.395042 1.4204 BFGS: 11 13:41:33 -36.402703 1.0339 BFGS: 12 13:41:33 -36.408403 0.4163 BFGS: 13 13:41:33 -36.410860 0.3922 BFGS: 14 13:41:33 -36.411005 0.4000 BFGS: 15 13:41:33 -36.411384 0.1776 BFGS: 16 13:41:33 -36.411467 0.0325 BFGS: 17 13:41:33 -36.411501 0.0746 BFGS: 18 13:41:33 -36.411607 0.2134 BFGS: 19 13:41:33 -36.411867 0.4119 BFGS: 20 13:41:33 -36.412631 0.7026 BFGS: 21 13:41:33 -36.414232 0.8171 BFGS: 22 13:41:33 -36.415868 0.6319 BFGS: 23 13:41:33 -36.417164 0.4063 BFGS: 24 13:41:33 -36.418233 0.3353 BFGS: 25 13:41:33 -36.419170 0.4003 BFGS: 26 13:41:33 -36.419822 0.4216 BFGS: 27 13:41:33 -36.420246 0.4576 BFGS: 28 13:41:33 -36.420466 0.4071 BFGS: 29 13:41:33 -36.420785 0.3248 BFGS: 30 13:41:33 -36.421048 0.0606 BFGS: 31 13:41:33 -36.421116 0.0048 BFGS: 32 13:41:33 -36.421131 0.0077 BFGS: 33 13:41:33 -36.421132 0.0015 BFGS: 34 13:41:33 -36.421132 0.0021 BFGS: 35 13:41:33 -36.421133 0.0114 BFGS: 36 13:41:33 -36.421135 0.0177 BFGS: 37 13:41:33 -36.421137 0.0185 BFGS: 38 13:41:33 -36.421138 0.0101 BFGS: 39 13:41:33 -36.421138 0.0022 BFGS: 40 13:41:33 -36.421138 0.0020 BFGS: 41 13:41:33 -36.421138 0.0060 BFGS: 42 13:41:33 -36.421139 0.0125 BFGS: 43 13:41:33 -36.421140 0.0223 BFGS: 44 13:41:33 -36.421144 0.0356 BFGS: 45 13:41:33 -36.421156 0.0413 BFGS: 46 13:41:33 -36.421164 0.0822 BFGS: 47 13:41:33 -36.421185 0.0382 BFGS: 48 13:41:33 -36.421194 0.0202 BFGS: 49 13:41:33 -36.421196 0.0275 BFGS: 50 13:41:33 -36.421198 0.0055 BFGS: 51 13:41:33 -36.421198 0.0010 BFGS: 52 13:41:33 -36.421198 0.0002 BFGS: 53 13:41:33 -36.421198 0.0002 BFGS: 54 13:41:33 -36.421198 0.0000 BFGS: 55 13:41:33 -36.421198 0.0000 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.