element(s): ['C', 'O'] AFLOW prototype label: AB2_oC12_64_a_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3891', '0.93438608', '1.3091054', '0.8226447', '0.10836104'] 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. 0.8226447 0.10836104]] spacegroup = 64 cell = [[5.3891, 0, 0], [0, 5.0355, 0], [0, 0, 7.0549]] ========================================= Step Time Energy fmax BFGS: 0 13:32:31 -44.473473 68.4922 BFGS: 1 13:32:31 -69.576512 34.9757 BFGS: 2 13:32:31 -69.446374 14.4183 BFGS: 3 13:32:31 -71.398022 15.6356 BFGS: 4 13:32:31 -64.222499 61.0746 BFGS: 5 13:32:31 -72.529946 9.1952 BFGS: 6 13:32:31 -72.774589 1.4932 BFGS: 7 13:32:31 -72.779847 0.3471 BFGS: 8 13:32:31 -72.780245 0.0725 BFGS: 9 13:32:31 -72.780526 0.1132 BFGS: 10 13:32:31 -72.782222 0.5492 BFGS: 11 13:32:31 -72.785185 1.0558 BFGS: 12 13:32:31 -72.789648 1.4804 BFGS: 13 13:32:31 -72.794615 1.6580 BFGS: 14 13:32:31 -72.800416 1.6315 BFGS: 15 13:32:31 -72.806782 1.4296 BFGS: 16 13:32:31 -72.812867 1.1100 BFGS: 17 13:32:31 -72.817723 0.7771 BFGS: 18 13:32:31 -72.821104 0.4975 BFGS: 19 13:32:31 -72.823207 0.2670 BFGS: 20 13:32:31 -72.824187 0.0556 BFGS: 21 13:32:31 -72.824284 0.0302 BFGS: 22 13:32:31 -72.824305 0.0399 BFGS: 23 13:32:31 -72.824428 0.0890 BFGS: 24 13:32:31 -72.824638 0.1300 BFGS: 25 13:32:32 -72.825083 0.1810 BFGS: 26 13:32:32 -72.825697 0.1402 BFGS: 27 13:32:32 -72.826080 0.0202 BFGS: 28 13:32:32 -72.826117 0.0158 BFGS: 29 13:32:32 -72.826122 0.0066 BFGS: 30 13:32:32 -72.826124 0.0081 BFGS: 31 13:32:32 -72.826142 0.0198 BFGS: 32 13:32:32 -72.826178 0.0360 BFGS: 33 13:32:32 -72.826273 0.0670 BFGS: 34 13:32:32 -72.826453 0.1164 BFGS: 35 13:32:32 -72.826727 0.1600 BFGS: 36 13:32:32 -72.827044 0.1055 BFGS: 37 13:32:32 -72.827225 0.0939 BFGS: 38 13:32:32 -72.827261 0.0439 BFGS: 39 13:32:32 -72.827285 0.0391 BFGS: 40 13:32:32 -72.827292 0.0166 BFGS: 41 13:32:32 -72.827295 0.0045 BFGS: 42 13:32:32 -72.827297 0.0020 BFGS: 43 13:32:32 -72.827297 0.0027 BFGS: 44 13:32:32 -72.827298 0.0033 BFGS: 45 13:32:32 -72.827299 0.0044 BFGS: 46 13:32:32 -72.827303 0.0067 BFGS: 47 13:32:32 -72.827310 0.0108 BFGS: 48 13:32:32 -72.827324 0.0169 BFGS: 49 13:32:32 -72.827348 0.0263 BFGS: 50 13:32:32 -72.827373 0.0317 BFGS: 51 13:32:32 -72.827392 0.0172 BFGS: 52 13:32:32 -72.827395 0.0032 BFGS: 53 13:32:32 -72.827395 0.0001 BFGS: 54 13:32:32 -72.827395 0.0002 BFGS: 55 13:32:32 -72.827395 0.0000 BFGS: 56 13:32:32 -72.827395 0.0000 BFGS: 57 13:32:32 -72.827395 0.0000 BFGS: 58 13:32:32 -72.827395 0.0000 Minimization converged after 58 steps. Maximum force component: 4.665128688507223e-09 eV/Angstrom Maximum stress component: 2.0529737838041706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.09522859e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.44087072e-35 7.97518955e-01 1.11193565e-01] [2.08822162e-34 7.02481045e-01 6.11193565e-01] [0.00000000e+00 2.97518955e-01 3.88806435e-01] [0.00000000e+00 2.02481045e-01 8.88806435e-01] [5.00000000e-01 2.97518955e-01 1.11193565e-01] [5.00000000e-01 2.02481045e-01 6.11193565e-01] [5.00000000e-01 7.97518955e-01 3.88806435e-01] [5.00000000e-01 7.02481045e-01 8.88806435e-01]] cellpar = Cell([[5.289560817189638, -2.3738189431427886e-37, 0.0], [6.636202096277269e-35, 4.979301828258323, 0.0], [0.0, 0.0, 6.624992579935711]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.14985886e-33 4.66512869e-09 -3.40549898e-09] [ 8.14985886e-33 -4.66512869e-09 -3.40549898e-09] [ 2.03746471e-33 4.66512869e-09 3.40549898e-09] [-2.03746471e-33 -4.66512869e-09 3.40549898e-09] [-8.14985886e-33 4.66512869e-09 -3.40549898e-09] [ 8.14985886e-33 -4.66512869e-09 -3.40549898e-09] [ 4.07492943e-33 4.66512869e-09 3.40549898e-09] [-4.07492943e-33 -4.66512869e-09 3.40549898e-09]] stress = [-1.52530261e-11 2.05297378e-10 1.15503542e-10 0.00000000e+00 0.00000000e+00 -1.87194198e-33] energy per atom = -5.961483166130576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0