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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 09:38:30 -22.860495 2.666956 BFGS: 1 09:38:30 -23.840231 1.608546 BFGS: 2 09:38:30 -21.948865 9.744273 BFGS: 3 09:38:30 -23.905813 0.511564 BFGS: 4 09:38:30 -23.918363 0.199291 BFGS: 5 09:38:30 -23.925292 0.074876 BFGS: 6 09:38:30 -23.925448 0.039878 BFGS: 7 09:38:30 -23.925533 0.047519 BFGS: 8 09:38:30 -23.925729 0.074420 BFGS: 9 09:38:30 -23.926245 0.133224 BFGS: 10 09:38:30 -23.927467 0.235103 BFGS: 11 09:38:30 -23.929608 0.330634 BFGS: 12 09:38:31 -23.931923 0.373686 BFGS: 13 09:38:31 -23.934441 0.381766 BFGS: 14 09:38:31 -23.937058 0.363853 BFGS: 15 09:38:31 -23.939618 0.326447 BFGS: 16 09:38:31 -23.941950 0.276173 BFGS: 17 09:38:31 -23.943917 0.220012 BFGS: 18 09:38:31 -23.945451 0.164207 BFGS: 19 09:38:31 -23.946557 0.113212 BFGS: 20 09:38:31 -23.947284 0.069415 BFGS: 21 09:38:31 -23.947690 0.033507 BFGS: 22 09:38:31 -23.947828 0.006839 BFGS: 23 09:38:31 -23.947834 0.005258 BFGS: 24 09:38:31 -23.947843 0.007698 BFGS: 25 09:38:31 -23.947870 0.012904 BFGS: 26 09:38:31 -23.947936 0.021202 BFGS: 27 09:38:31 -23.948113 0.034702 BFGS: 28 09:38:31 -23.948490 0.050859 BFGS: 29 09:38:31 -23.949031 0.064124 BFGS: 30 09:38:31 -23.949718 0.074620 BFGS: 31 09:38:31 -23.950507 0.082299 BFGS: 32 09:38:31 -23.951140 0.076355 BFGS: 33 09:38:31 -23.952341 0.064469 BFGS: 34 09:38:31 -23.955139 0.056545 BFGS: 35 09:38:31 -23.958934 0.054781 BFGS: 36 09:38:31 -23.963261 0.054299 BFGS: 37 09:38:31 -23.967695 0.053126 BFGS: 38 09:38:31 -23.971956 0.051152 BFGS: 39 09:38:31 -23.976020 0.049004 BFGS: 40 09:38:31 -23.979757 0.046994 BFGS: 41 09:38:32 -23.983100 0.044808 BFGS: 42 09:38:32 -23.985998 0.040363 BFGS: 43 09:38:32 -23.988006 0.033139 BFGS: 44 09:38:32 -23.989314 0.024407 BFGS: 45 09:38:32 -23.990237 0.019346 BFGS: 46 09:38:32 -23.990927 0.019268 BFGS: 47 09:38:32 -23.991431 0.019323 BFGS: 48 09:38:32 -23.991761 0.022957 BFGS: 49 09:38:32 -23.991924 0.021086 BFGS: 50 09:38:32 -23.991951 0.019899 BFGS: 51 09:38:32 -23.991964 0.019996 BFGS: 52 09:38:32 -23.991985 0.020112 BFGS: 53 09:38:32 -23.992029 0.032084 BFGS: 54 09:38:32 -23.992140 0.053905 BFGS: 55 09:38:32 -23.992404 0.083420 BFGS: 56 09:38:32 -23.992998 0.116290 BFGS: 57 09:38:32 -23.993725 0.127245 BFGS: 58 09:38:32 -23.994440 0.123743 BFGS: 59 09:38:32 -23.995147 0.113045 BFGS: 60 09:38:32 -23.995814 0.097903 BFGS: 61 09:38:32 -23.996398 0.079387 BFGS: 62 09:38:32 -23.996855 0.057723 BFGS: 63 09:38:32 -23.997145 0.032435 BFGS: 64 09:38:33 -23.997234 0.005486 BFGS: 65 09:38:33 -23.997236 0.004589 BFGS: 66 09:38:33 -23.997236 0.003058 BFGS: 67 09:38:33 -23.997237 0.003252 BFGS: 68 09:38:33 -23.997239 0.006777 BFGS: 69 09:38:33 -23.997243 0.012882 BFGS: 70 09:38:33 -23.997255 0.022645 BFGS: 71 09:38:33 -23.997285 0.036780 BFGS: 72 09:38:33 -23.997348 0.054014 BFGS: 73 09:38:33 -23.997457 0.065514 BFGS: 74 09:38:33 -23.997587 0.056139 BFGS: 75 09:38:33 -23.997680 0.022941 BFGS: 76 09:38:34 -23.997696 0.002310 BFGS: 77 09:38:34 -23.997696 0.000071 BFGS: 78 09:38:34 -23.997696 0.000058 BFGS: 79 09:38:34 -23.997696 0.000007 BFGS: 80 09:38:34 -23.997696 0.000001 BFGS: 81 09:38:34 -23.997696 0.000000 BFGS: 82 09:38:34 -23.997696 0.000000 BFGS: 83 09:38:34 -23.997696 0.000000 Minimization converged after 83 steps. Maximum force component: 2.021304148899032e-09 eV/Angstrom Maximum stress component: 3.1855031246733476e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.36452256e-01 2.50000000e-01] [2.46552624e-35 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([[9.776773709062429, 1.0207412299551643e-36, 0.0], [1.6196656992836743e-35, 4.114768589657948, 0.0], [0.0, 0.0, 6.247622169061215]]) forces = [[ 7.95630891e-45 2.02130415e-09 4.81299305e-33] [-7.95630891e-45 -2.02130415e-09 -4.81299305e-33] [ 7.95630891e-45 2.02130415e-09 9.62598609e-33] [-7.95630891e-45 -2.02130415e-09 -9.62598609e-33] [ 8.36974708e-10 -7.85604978e-10 0.00000000e+00] [-8.36974708e-10 7.85604978e-10 0.00000000e+00] [-8.36974708e-10 -7.85604978e-10 4.81299305e-33] [ 8.36974708e-10 7.85604978e-10 -4.81299305e-33] [ 8.36974708e-10 -7.85604978e-10 2.40649652e-33] [-8.36974708e-10 7.85604978e-10 0.00000000e+00] [-8.36974708e-10 -7.85604978e-10 0.00000000e+00] [ 8.36974708e-10 7.85604978e-10 0.00000000e+00]] stress = [ 3.18550312e-11 2.74558396e-11 -6.00456589e-12 0.00000000e+00 0.00000000e+00 6.12786905e-34] energy per atom = -1.892726426025142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0