element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 15:07:34 -77.911169 0.605374 BFGS: 1 15:07:34 -77.928814 0.550376 BFGS: 2 15:07:35 -77.957432 0.476172 BFGS: 3 15:07:35 -77.981836 0.504470 BFGS: 4 15:07:35 -77.989312 0.199618 BFGS: 5 15:07:35 -77.992730 0.181703 BFGS: 6 15:07:35 -77.995192 0.177469 BFGS: 7 15:07:35 -78.007263 0.317180 BFGS: 8 15:07:35 -78.019116 0.333112 BFGS: 9 15:07:35 -78.023893 0.182885 BFGS: 10 15:07:35 -78.028493 0.176530 BFGS: 11 15:07:35 -78.038094 0.341131 BFGS: 12 15:07:35 -78.049670 0.565147 BFGS: 13 15:07:35 -78.062027 0.565136 BFGS: 14 15:07:35 -78.083569 0.410197 BFGS: 15 15:07:35 -78.101663 0.376785 BFGS: 16 15:07:35 -78.119164 0.456880 BFGS: 17 15:07:35 -78.139610 0.572781 BFGS: 18 15:07:35 -78.158432 0.601830 BFGS: 19 15:07:35 -78.179879 0.542185 BFGS: 20 15:07:35 -78.195086 0.708227 BFGS: 21 15:07:35 -78.213229 0.551526 BFGS: 22 15:07:35 -78.236870 0.501836 BFGS: 23 15:07:35 -78.253202 0.438259 BFGS: 24 15:07:35 -78.273972 0.513419 BFGS: 25 15:07:35 -78.297468 0.592095 BFGS: 26 15:07:35 -78.323222 0.689365 BFGS: 27 15:07:35 -78.305142 4.888156 BFGS: 28 15:07:35 -78.377370 1.301604 BFGS: 29 15:07:35 -78.400375 1.537717 BFGS: 30 15:07:35 -78.465652 1.472532 BFGS: 31 15:07:35 -78.517338 0.761102 BFGS: 32 15:07:35 -78.549043 1.124147 BFGS: 33 15:07:35 -78.559805 0.262758 BFGS: 34 15:07:35 -78.570948 0.535409 BFGS: 35 15:07:35 -78.595282 1.036470 BFGS: 36 15:07:35 -78.616446 1.120052 BFGS: 37 15:07:35 -78.638209 1.167585 BFGS: 38 15:07:35 -78.649382 0.533375 BFGS: 39 15:07:36 -78.650610 1.827187 BFGS: 40 15:07:36 -78.628217 4.375694 BFGS: 41 15:07:36 -78.660388 0.474643 BFGS: 42 15:07:36 -78.665063 0.399028 BFGS: 43 15:07:36 -78.669745 0.238244 BFGS: 44 15:07:36 -78.673820 0.431474 BFGS: 45 15:07:36 -78.677711 0.290180 BFGS: 46 15:07:36 -78.680056 0.175712 BFGS: 47 15:07:36 -78.682355 0.115933 BFGS: 48 15:07:36 -78.684747 0.278085 BFGS: 49 15:07:36 -78.689682 0.474060 BFGS: 50 15:07:36 -78.697388 0.493248 BFGS: 51 15:07:36 -78.703369 0.407299 BFGS: 52 15:07:36 -78.708992 0.243161 BFGS: 53 15:07:36 -78.712699 0.153828 BFGS: 54 15:07:36 -78.713800 0.186720 BFGS: 55 15:07:36 -78.714907 0.209031 BFGS: 56 15:07:36 -78.716198 0.147455 BFGS: 57 15:07:36 -78.695706 0.448286 BFGS: 58 15:07:36 -78.718127 0.081072 BFGS: 59 15:07:36 -78.718863 0.080171 BFGS: 60 15:07:36 -78.720110 0.066191 BFGS: 61 15:07:36 -78.721049 0.059829 BFGS: 62 15:07:36 -78.721480 0.053771 BFGS: 63 15:07:36 -78.721824 0.061435 BFGS: 64 15:07:36 -78.722062 0.076168 BFGS: 65 15:07:36 -78.722240 0.075100 BFGS: 66 15:07:37 -78.722390 0.049779 BFGS: 67 15:07:37 -78.722567 0.034597 BFGS: 68 15:07:37 -78.722792 0.042887 BFGS: 69 15:07:37 -78.723038 0.053911 BFGS: 70 15:07:37 -78.723238 0.049992 BFGS: 71 15:07:37 -78.723407 0.044086 BFGS: 72 15:07:37 -78.723622 0.061667 BFGS: 73 15:07:37 -78.723929 0.086846 BFGS: 74 15:07:37 -78.724254 0.081274 BFGS: 75 15:07:37 -78.724418 0.036401 BFGS: 76 15:07:37 -78.724436 0.006844 BFGS: 77 15:07:37 -78.724436 0.009890 BFGS: 78 15:07:37 -78.724438 0.006737 BFGS: 79 15:07:37 -78.724441 0.002930 BFGS: 80 15:07:37 -78.724444 0.005164 BFGS: 81 15:07:37 -78.724448 0.011753 BFGS: 82 15:07:37 -78.724455 0.018874 BFGS: 83 15:07:37 -78.724468 0.023883 BFGS: 84 15:07:38 -78.724483 0.020521 BFGS: 85 15:07:38 -78.724493 0.008974 BFGS: 86 15:07:38 -78.724495 0.001826 BFGS: 87 15:07:38 -78.724494 0.001333 BFGS: 88 15:07:38 -78.724494 0.001028 BFGS: 89 15:07:38 -78.724495 0.000952 BFGS: 90 15:07:38 -78.724495 0.001599 BFGS: 91 15:07:38 -78.724497 0.003417 BFGS: 92 15:07:38 -78.724499 0.005102 BFGS: 93 15:07:38 -78.724501 0.005195 BFGS: 94 15:07:38 -78.724501 0.002964 BFGS: 95 15:07:38 -78.724501 0.000738 BFGS: 96 15:07:38 -78.724500 0.000053 BFGS: 97 15:07:38 -78.724500 0.000013 BFGS: 98 15:07:38 -78.724500 0.000004 BFGS: 99 15:07:38 -78.724500 0.000001 BFGS: 100 15:07:38 -78.724500 0.000000 BFGS: 101 15:07:38 -78.724500 0.000000 BFGS: 102 15:07:38 -78.724500 0.000000 BFGS: 103 15:07:38 -78.724500 0.000000 Minimization converged after 103 steps. Maximum force component: 5.460711114671493e-09 eV/Angstrom Maximum stress component: 4.998668953061358e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.63402973 0.24900313 0.26983152] [0.36597027 0.74900313 0.73016848] [0.85141121 0.93760291 0.41590001] [0.14858879 0.43760291 0.58409999] [0.2440959 0.99949366 0.00110367] [0.7559041 0.49949366 0.99889633] [0.43672569 0.06068519 0.58670058] [0.56327431 0.56068519 0.41329942] [0.54217712 0.06054103 0.32078457] [0.45782288 0.56054103 0.67921543] [0.77685802 0.43757407 0.3179534 ] [0.22314198 0.93757407 0.6820466 ]] cellpar = Cell([[4.626028914628139, 9.550713848120318e-19, -0.023338186007998713], [1.4066272176579592e-18, 7.898261882421137, -1.839331026516254e-17], [-2.2951191874300565, -9.798232507890776e-18, 4.401304996157509]]) forces = [[ 5.49105759e-10 1.83897547e-09 -2.92853488e-10] [-5.49105759e-10 1.83897547e-09 2.92853488e-10] [ 2.83711197e-09 -9.15213417e-10 2.33535656e-10] [-2.83711197e-09 -9.15213417e-10 -2.33535656e-10] [ 3.00170700e-10 4.18218012e-10 -8.02721848e-11] [-3.00170700e-10 4.18218012e-10 8.02721848e-11] [-1.17120625e-09 -7.00944989e-10 5.08496592e-10] [ 1.17120625e-09 -7.00944989e-10 -5.08496592e-10] [-5.46071111e-09 1.70769388e-10 3.15462818e-10] [ 5.46071111e-09 1.70769388e-10 -3.15462818e-10] [-3.09684113e-09 -8.11805171e-10 4.78987514e-10] [ 3.09684113e-09 -8.11805171e-10 -4.78987514e-10]] stress = [-4.99866895e-11 1.38675754e-11 -3.61055103e-11 -4.84599332e-31 5.33082092e-12 1.55545069e-29] energy per atom = -6.464368406611661 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0