element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:20 -22.860495 2.666956 BFGS: 1 15:35:20 -23.840231 1.608546 BFGS: 2 15:35:20 -21.948865 9.744273 BFGS: 3 15:35:20 -23.905813 0.511564 BFGS: 4 15:35:20 -23.918363 0.199291 BFGS: 5 15:35:20 -23.925292 0.074876 BFGS: 6 15:35:20 -23.925448 0.039878 BFGS: 7 15:35:20 -23.925533 0.047519 BFGS: 8 15:35:20 -23.925729 0.074420 BFGS: 9 15:35:20 -23.926245 0.133224 BFGS: 10 15:35:20 -23.927467 0.235103 BFGS: 11 15:35:20 -23.929608 0.330634 BFGS: 12 15:35:20 -23.931923 0.373686 BFGS: 13 15:35:20 -23.934441 0.381766 BFGS: 14 15:35:20 -23.937058 0.363853 BFGS: 15 15:35:20 -23.939618 0.326447 BFGS: 16 15:35:20 -23.941950 0.276173 BFGS: 17 15:35:20 -23.943917 0.220012 BFGS: 18 15:35:20 -23.945451 0.164207 BFGS: 19 15:35:20 -23.946557 0.113212 BFGS: 20 15:35:20 -23.947284 0.069415 BFGS: 21 15:35:20 -23.947690 0.033507 BFGS: 22 15:35:20 -23.947828 0.006839 BFGS: 23 15:35:20 -23.947834 0.005258 BFGS: 24 15:35:20 -23.947843 0.007698 BFGS: 25 15:35:20 -23.947870 0.012904 BFGS: 26 15:35:20 -23.947936 0.021202 BFGS: 27 15:35:20 -23.948113 0.034702 BFGS: 28 15:35:20 -23.948490 0.050859 BFGS: 29 15:35:20 -23.949031 0.064124 BFGS: 30 15:35:20 -23.949718 0.074620 BFGS: 31 15:35:20 -23.950507 0.082299 BFGS: 32 15:35:20 -23.951140 0.076355 BFGS: 33 15:35:20 -23.952341 0.064469 BFGS: 34 15:35:20 -23.955139 0.056545 BFGS: 35 15:35:20 -23.958934 0.054781 BFGS: 36 15:35:20 -23.963261 0.054299 BFGS: 37 15:35:20 -23.967695 0.053126 BFGS: 38 15:35:20 -23.971956 0.051152 BFGS: 39 15:35:20 -23.976020 0.049004 BFGS: 40 15:35:20 -23.979757 0.046994 BFGS: 41 15:35:20 -23.983100 0.044808 BFGS: 42 15:35:20 -23.985998 0.040363 BFGS: 43 15:35:20 -23.988006 0.033139 BFGS: 44 15:35:20 -23.989314 0.024407 BFGS: 45 15:35:20 -23.990237 0.019346 BFGS: 46 15:35:20 -23.990927 0.019268 BFGS: 47 15:35:20 -23.991431 0.019323 BFGS: 48 15:35:20 -23.991761 0.022957 BFGS: 49 15:35:20 -23.991924 0.021086 BFGS: 50 15:35:20 -23.991951 0.019899 BFGS: 51 15:35:20 -23.991964 0.019996 BFGS: 52 15:35:20 -23.991985 0.020112 BFGS: 53 15:35:20 -23.992029 0.032084 BFGS: 54 15:35:20 -23.992140 0.053905 BFGS: 55 15:35:20 -23.992404 0.083420 BFGS: 56 15:35:20 -23.992998 0.116290 BFGS: 57 15:35:20 -23.993725 0.127245 BFGS: 58 15:35:20 -23.994440 0.123743 BFGS: 59 15:35:20 -23.995147 0.113045 BFGS: 60 15:35:20 -23.995814 0.097903 BFGS: 61 15:35:20 -23.996398 0.079387 BFGS: 62 15:35:20 -23.996855 0.057723 BFGS: 63 15:35:20 -23.997145 0.032435 BFGS: 64 15:35:20 -23.997234 0.005486 BFGS: 65 15:35:20 -23.997236 0.004589 BFGS: 66 15:35:21 -23.997236 0.003058 BFGS: 67 15:35:21 -23.997237 0.003252 BFGS: 68 15:35:21 -23.997239 0.006777 BFGS: 69 15:35:21 -23.997243 0.012882 BFGS: 70 15:35:21 -23.997255 0.022645 BFGS: 71 15:35:21 -23.997285 0.036780 BFGS: 72 15:35:21 -23.997348 0.054014 BFGS: 73 15:35:21 -23.997457 0.065514 BFGS: 74 15:35:21 -23.997587 0.056139 BFGS: 75 15:35:21 -23.997680 0.022941 BFGS: 76 15:35:21 -23.997696 0.002310 BFGS: 77 15:35:21 -23.997696 0.000071 BFGS: 78 15:35:21 -23.997696 0.000058 BFGS: 79 15:35:21 -23.997696 0.000007 BFGS: 80 15:35:21 -23.997696 0.000001 BFGS: 81 15:35:21 -23.997696 0.000000 BFGS: 82 15:35:21 -23.997696 0.000000 BFGS: 83 15:35:21 -23.997696 0.000000 Minimization converged after 83 steps. Maximum force component: 2.021505908498357e-09 eV/Angstrom Maximum stress component: 3.1861320357716543e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.57610283e-33 6.36452256e-01 2.50000000e-01] [0.00000000e+00 3.63547744e-01 7.50000000e-01] [5.00000000e-01 1.36452256e-01 2.50000000e-01] [5.00000000e-01 8.63547744e-01 7.50000000e-01] [3.85837564e-01 3.19834420e-01 2.50000000e-01] [6.14162436e-01 6.80165580e-01 7.50000000e-01] [6.14162436e-01 3.19834420e-01 2.50000000e-01] [3.85837564e-01 6.80165580e-01 7.50000000e-01] [8.85837564e-01 8.19834420e-01 2.50000000e-01] [1.14162436e-01 1.80165580e-01 7.50000000e-01] [1.14162436e-01 8.19834420e-01 2.50000000e-01] [8.85837564e-01 1.80165580e-01 7.50000000e-01]] cellpar = Cell([[9.776773709062441, 3.122161288893029e-36, 0.0], [-2.840023482594083e-37, 4.114768589657962, 0.0], [0.0, 0.0, 6.24762216906121]]) forces = [[-1.39524839e-46 2.02150591e-09 0.00000000e+00] [ 1.39524839e-46 -2.02150591e-09 0.00000000e+00] [-1.39524839e-46 2.02150591e-09 0.00000000e+00] [ 1.39524839e-46 -2.02150591e-09 0.00000000e+00] [ 8.37148115e-10 -7.85705592e-10 -2.40649652e-33] [-8.37148115e-10 7.85705592e-10 2.40649652e-33] [-8.37148115e-10 -7.85705592e-10 -7.21948957e-33] [ 8.37148115e-10 7.85705592e-10 7.21948957e-33] [ 8.37148115e-10 -7.85705592e-10 7.21948957e-33] [-8.37148115e-10 7.85705592e-10 -7.21948957e-33] [-8.37148115e-10 -7.85705592e-10 4.81299305e-33] [ 8.37148115e-10 7.85705592e-10 -4.81299305e-33]] stress = [ 3.18613204e-11 2.74583815e-11 -6.00456091e-12 0.00000000e+00 0.00000000e+00 1.22557381e-33] energy per atom = -1.8927264260251448 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0