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 02:55:37 -77.911169 0.6054 BFGS: 1 02:55:37 -77.928814 0.5504 BFGS: 2 02:55:37 -77.957432 0.4762 BFGS: 3 02:55:37 -77.981836 0.5045 BFGS: 4 02:55:37 -77.989312 0.1996 BFGS: 5 02:55:37 -77.992730 0.1817 BFGS: 6 02:55:37 -77.995192 0.1775 BFGS: 7 02:55:38 -78.007263 0.3172 BFGS: 8 02:55:38 -78.019116 0.3331 BFGS: 9 02:55:38 -78.023893 0.1829 BFGS: 10 02:55:38 -78.028493 0.1765 BFGS: 11 02:55:38 -78.038094 0.3411 BFGS: 12 02:55:38 -78.049670 0.5651 BFGS: 13 02:55:38 -78.062027 0.5651 BFGS: 14 02:55:38 -78.083569 0.4102 BFGS: 15 02:55:38 -78.101663 0.3768 BFGS: 16 02:55:38 -78.119164 0.4569 BFGS: 17 02:55:38 -78.139610 0.5728 BFGS: 18 02:55:38 -78.158432 0.6018 BFGS: 19 02:55:38 -78.179879 0.5422 BFGS: 20 02:55:38 -78.195086 0.7082 BFGS: 21 02:55:38 -78.213229 0.5515 BFGS: 22 02:55:38 -78.236870 0.5018 BFGS: 23 02:55:38 -78.253202 0.4383 BFGS: 24 02:55:38 -78.273972 0.5134 BFGS: 25 02:55:38 -78.297468 0.5921 BFGS: 26 02:55:38 -78.323222 0.6894 BFGS: 27 02:55:38 -78.305142 4.8882 BFGS: 28 02:55:38 -78.377370 1.3016 BFGS: 29 02:55:38 -78.400375 1.5377 BFGS: 30 02:55:38 -78.465652 1.4725 BFGS: 31 02:55:38 -78.517338 0.7611 BFGS: 32 02:55:38 -78.549043 1.1241 BFGS: 33 02:55:38 -78.559805 0.2628 BFGS: 34 02:55:38 -78.570948 0.5354 BFGS: 35 02:55:38 -78.595282 1.0365 BFGS: 36 02:55:38 -78.616446 1.1201 BFGS: 37 02:55:38 -78.638209 1.1676 BFGS: 38 02:55:38 -78.649382 0.5334 BFGS: 39 02:55:38 -78.650610 1.8272 BFGS: 40 02:55:38 -78.628217 4.3757 BFGS: 41 02:55:38 -78.660388 0.4746 BFGS: 42 02:55:38 -78.665063 0.3990 BFGS: 43 02:55:38 -78.669745 0.2382 BFGS: 44 02:55:38 -78.673820 0.4315 BFGS: 45 02:55:39 -78.677711 0.2902 BFGS: 46 02:55:39 -78.680056 0.1757 BFGS: 47 02:55:39 -78.682355 0.1159 BFGS: 48 02:55:39 -78.684747 0.2781 BFGS: 49 02:55:39 -78.689682 0.4741 BFGS: 50 02:55:39 -78.697388 0.4932 BFGS: 51 02:55:39 -78.703369 0.4073 BFGS: 52 02:55:39 -78.708992 0.2432 BFGS: 53 02:55:39 -78.712699 0.1538 BFGS: 54 02:55:39 -78.713800 0.1867 BFGS: 55 02:55:39 -78.714907 0.2090 BFGS: 56 02:55:39 -78.716198 0.1475 BFGS: 57 02:55:39 -78.695706 0.4483 BFGS: 58 02:55:39 -78.718127 0.0811 BFGS: 59 02:55:39 -78.718863 0.0802 BFGS: 60 02:55:39 -78.720110 0.0662 BFGS: 61 02:55:39 -78.721049 0.0598 BFGS: 62 02:55:39 -78.721480 0.0538 BFGS: 63 02:55:39 -78.721824 0.0614 BFGS: 64 02:55:39 -78.722062 0.0762 BFGS: 65 02:55:39 -78.722240 0.0751 BFGS: 66 02:55:39 -78.722390 0.0498 BFGS: 67 02:55:39 -78.722567 0.0346 BFGS: 68 02:55:39 -78.722792 0.0429 BFGS: 69 02:55:39 -78.723038 0.0539 BFGS: 70 02:55:39 -78.723238 0.0500 BFGS: 71 02:55:39 -78.723407 0.0441 BFGS: 72 02:55:39 -78.723622 0.0617 BFGS: 73 02:55:39 -78.723929 0.0868 BFGS: 74 02:55:39 -78.724254 0.0813 BFGS: 75 02:55:39 -78.724418 0.0364 BFGS: 76 02:55:39 -78.724436 0.0068 BFGS: 77 02:55:39 -78.724436 0.0099 BFGS: 78 02:55:39 -78.724438 0.0067 BFGS: 79 02:55:40 -78.724441 0.0029 BFGS: 80 02:55:40 -78.724444 0.0052 BFGS: 81 02:55:40 -78.724448 0.0118 BFGS: 82 02:55:40 -78.724455 0.0189 BFGS: 83 02:55:40 -78.724468 0.0239 BFGS: 84 02:55:40 -78.724483 0.0205 BFGS: 85 02:55:40 -78.724493 0.0090 BFGS: 86 02:55:40 -78.724495 0.0018 BFGS: 87 02:55:40 -78.724494 0.0013 BFGS: 88 02:55:40 -78.724494 0.0010 BFGS: 89 02:55:40 -78.724495 0.0010 BFGS: 90 02:55:40 -78.724495 0.0016 BFGS: 91 02:55:40 -78.724497 0.0034 BFGS: 92 02:55:40 -78.724499 0.0051 BFGS: 93 02:55:40 -78.724501 0.0052 BFGS: 94 02:55:40 -78.724501 0.0030 BFGS: 95 02:55:40 -78.724501 0.0007 BFGS: 96 02:55:40 -78.724500 0.0001 BFGS: 97 02:55:40 -78.724500 0.0000 BFGS: 98 02:55:40 -78.724500 0.0000 BFGS: 99 02:55:40 -78.724500 0.0000 BFGS: 100 02:55:40 -78.724500 0.0000 BFGS: 101 02:55:40 -78.724500 0.0000 BFGS: 102 02:55:40 -78.724500 0.0000 BFGS: 103 02:55:40 -78.724500 0.0000 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