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 15:26:53 -44.473473 68.492198 BFGS: 1 15:26:53 -69.576512 34.975690 BFGS: 2 15:26:53 -69.446374 14.418260 BFGS: 3 15:26:53 -71.398022 15.635607 BFGS: 4 15:26:53 -64.222499 61.074568 BFGS: 5 15:26:53 -72.529946 9.195157 BFGS: 6 15:26:53 -72.774589 1.493241 BFGS: 7 15:26:53 -72.779847 0.347099 BFGS: 8 15:26:53 -72.780245 0.072547 BFGS: 9 15:26:53 -72.780526 0.113225 BFGS: 10 15:26:53 -72.782222 0.549250 BFGS: 11 15:26:53 -72.785185 1.055752 BFGS: 12 15:26:53 -72.789648 1.480391 BFGS: 13 15:26:53 -72.794615 1.658045 BFGS: 14 15:26:53 -72.800416 1.631549 BFGS: 15 15:26:53 -72.806782 1.429552 BFGS: 16 15:26:53 -72.812867 1.110013 BFGS: 17 15:26:53 -72.817723 0.777056 BFGS: 18 15:26:53 -72.821104 0.497503 BFGS: 19 15:26:53 -72.823207 0.267015 BFGS: 20 15:26:54 -72.824187 0.055552 BFGS: 21 15:26:54 -72.824284 0.030205 BFGS: 22 15:26:54 -72.824305 0.039860 BFGS: 23 15:26:54 -72.824428 0.088958 BFGS: 24 15:26:54 -72.824638 0.129990 BFGS: 25 15:26:54 -72.825083 0.181023 BFGS: 26 15:26:54 -72.825697 0.140197 BFGS: 27 15:26:54 -72.826080 0.020180 BFGS: 28 15:26:54 -72.826117 0.015782 BFGS: 29 15:26:54 -72.826122 0.006571 BFGS: 30 15:26:54 -72.826124 0.008140 BFGS: 31 15:26:54 -72.826142 0.019847 BFGS: 32 15:26:54 -72.826178 0.036047 BFGS: 33 15:26:54 -72.826273 0.067047 BFGS: 34 15:26:54 -72.826453 0.116363 BFGS: 35 15:26:54 -72.826727 0.159993 BFGS: 36 15:26:54 -72.827044 0.105521 BFGS: 37 15:26:54 -72.827225 0.093915 BFGS: 38 15:26:54 -72.827261 0.043914 BFGS: 39 15:26:54 -72.827285 0.039065 BFGS: 40 15:26:54 -72.827292 0.016597 BFGS: 41 15:26:54 -72.827295 0.004482 BFGS: 42 15:26:54 -72.827297 0.002028 BFGS: 43 15:26:54 -72.827297 0.002694 BFGS: 44 15:26:54 -72.827298 0.003348 BFGS: 45 15:26:54 -72.827299 0.004418 BFGS: 46 15:26:54 -72.827303 0.006661 BFGS: 47 15:26:54 -72.827310 0.010794 BFGS: 48 15:26:54 -72.827324 0.016932 BFGS: 49 15:26:54 -72.827348 0.026295 BFGS: 50 15:26:54 -72.827373 0.031655 BFGS: 51 15:26:54 -72.827392 0.017236 BFGS: 52 15:26:54 -72.827395 0.003201 BFGS: 53 15:26:54 -72.827395 0.000054 BFGS: 54 15:26:54 -72.827395 0.000155 BFGS: 55 15:26:54 -72.827395 0.000002 BFGS: 56 15:26:54 -72.827395 0.000000 BFGS: 57 15:26:54 -72.827395 0.000000 BFGS: 58 15:26:54 -72.827395 0.000000 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