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 16:26:46 -22.860495 2.6670 BFGS: 1 16:26:46 -23.840231 1.6085 BFGS: 2 16:26:46 -21.948865 9.7443 BFGS: 3 16:26:46 -23.905813 0.5116 BFGS: 4 16:26:46 -23.918363 0.1993 BFGS: 5 16:26:46 -23.925292 0.0749 BFGS: 6 16:26:46 -23.925448 0.0399 BFGS: 7 16:26:46 -23.925533 0.0475 BFGS: 8 16:26:46 -23.925729 0.0744 BFGS: 9 16:26:46 -23.926245 0.1332 BFGS: 10 16:26:46 -23.927467 0.2351 BFGS: 11 16:26:46 -23.929608 0.3306 BFGS: 12 16:26:46 -23.931923 0.3737 BFGS: 13 16:26:46 -23.934441 0.3818 BFGS: 14 16:26:46 -23.937058 0.3639 BFGS: 15 16:26:46 -23.939618 0.3264 BFGS: 16 16:26:46 -23.941950 0.2762 BFGS: 17 16:26:46 -23.943917 0.2200 BFGS: 18 16:26:46 -23.945451 0.1642 BFGS: 19 16:26:46 -23.946557 0.1132 BFGS: 20 16:26:46 -23.947284 0.0694 BFGS: 21 16:26:46 -23.947690 0.0335 BFGS: 22 16:26:46 -23.947828 0.0068 BFGS: 23 16:26:46 -23.947834 0.0053 BFGS: 24 16:26:46 -23.947843 0.0077 BFGS: 25 16:26:46 -23.947870 0.0129 BFGS: 26 16:26:46 -23.947936 0.0212 BFGS: 27 16:26:46 -23.948113 0.0347 BFGS: 28 16:26:46 -23.948490 0.0509 BFGS: 29 16:26:46 -23.949031 0.0641 BFGS: 30 16:26:46 -23.949718 0.0746 BFGS: 31 16:26:46 -23.950507 0.0823 BFGS: 32 16:26:46 -23.951140 0.0764 BFGS: 33 16:26:46 -23.952341 0.0645 BFGS: 34 16:26:46 -23.955139 0.0565 BFGS: 35 16:26:46 -23.958934 0.0548 BFGS: 36 16:26:46 -23.963261 0.0543 BFGS: 37 16:26:46 -23.967695 0.0531 BFGS: 38 16:26:46 -23.971956 0.0512 BFGS: 39 16:26:46 -23.976020 0.0490 BFGS: 40 16:26:46 -23.979757 0.0470 BFGS: 41 16:26:46 -23.983100 0.0448 BFGS: 42 16:26:46 -23.985998 0.0404 BFGS: 43 16:26:46 -23.988006 0.0331 BFGS: 44 16:26:46 -23.989314 0.0244 BFGS: 45 16:26:46 -23.990237 0.0193 BFGS: 46 16:26:46 -23.990927 0.0193 BFGS: 47 16:26:46 -23.991431 0.0193 BFGS: 48 16:26:46 -23.991761 0.0230 BFGS: 49 16:26:46 -23.991924 0.0211 BFGS: 50 16:26:46 -23.991951 0.0199 BFGS: 51 16:26:46 -23.991964 0.0200 BFGS: 52 16:26:46 -23.991985 0.0201 BFGS: 53 16:26:46 -23.992029 0.0321 BFGS: 54 16:26:46 -23.992140 0.0539 BFGS: 55 16:26:46 -23.992404 0.0834 BFGS: 56 16:26:46 -23.992998 0.1163 BFGS: 57 16:26:46 -23.993725 0.1272 BFGS: 58 16:26:46 -23.994440 0.1237 BFGS: 59 16:26:46 -23.995147 0.1130 BFGS: 60 16:26:46 -23.995814 0.0979 BFGS: 61 16:26:46 -23.996398 0.0794 BFGS: 62 16:26:46 -23.996855 0.0577 BFGS: 63 16:26:46 -23.997145 0.0324 BFGS: 64 16:26:47 -23.997234 0.0055 BFGS: 65 16:26:47 -23.997236 0.0046 BFGS: 66 16:26:47 -23.997236 0.0031 BFGS: 67 16:26:47 -23.997237 0.0033 BFGS: 68 16:26:47 -23.997239 0.0068 BFGS: 69 16:26:47 -23.997243 0.0129 BFGS: 70 16:26:47 -23.997255 0.0226 BFGS: 71 16:26:47 -23.997285 0.0368 BFGS: 72 16:26:47 -23.997348 0.0540 BFGS: 73 16:26:47 -23.997457 0.0655 BFGS: 74 16:26:47 -23.997587 0.0561 BFGS: 75 16:26:47 -23.997680 0.0229 BFGS: 76 16:26:47 -23.997696 0.0023 BFGS: 77 16:26:47 -23.997696 0.0001 BFGS: 78 16:26:47 -23.997696 0.0001 BFGS: 79 16:26:47 -23.997696 0.0000 BFGS: 80 16:26:47 -23.997696 0.0000 BFGS: 81 16:26:47 -23.997696 0.0000 BFGS: 82 16:26:47 -23.997696 0.0000 BFGS: 83 16:26:47 -23.997696 0.0000 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