element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_19_4a_2a Parameter names: ['a', 'b/a', 'c/a', '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: ['7.2487', '0.9996965', '1.0061804', '0.57779435', '0.67725861', '0.6125175', '0.18276746', '0.070077944', '0.63461906', '0.62549865', '0.1164156', '0.18068362', '0.10562964', '0.64068751', '0.076462409', '0.99307762', '0.48004391', '0.97044983', '0.22077858', '0.75218988', '0.23092196'] 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 = [[0.57779435 0.67725861 0.6125175 ] [0.18276746 0.07007794 0.63461906] [0.62549865 0.1164156 0.18068362] [0.10562964 0.64068751 0.07646241] [0.99307762 0.48004391 0.97044983] [0.22077858 0.75218988 0.23092196]] spacegroup = 19 cell = [[7.2487, 0, 0], [0, 7.2465, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:07:35 -156.557985 0.696151 BFGS: 1 15:07:35 -156.582741 0.475564 BFGS: 2 15:07:35 -156.597816 0.419021 BFGS: 3 15:07:35 -156.621430 0.371881 BFGS: 4 15:07:35 -156.657239 0.323557 BFGS: 5 15:07:35 -156.676244 0.314768 BFGS: 6 15:07:35 -156.694748 0.374946 BFGS: 7 15:07:35 -156.720551 0.391392 BFGS: 8 15:07:35 -156.749340 0.390377 BFGS: 9 15:07:35 -156.779483 0.402776 BFGS: 10 15:07:36 -156.808091 0.464423 BFGS: 11 15:07:36 -156.836662 0.514970 BFGS: 12 15:07:36 -156.867096 0.569460 BFGS: 13 15:07:36 -156.896692 0.621720 BFGS: 14 15:07:36 -156.926542 0.669298 BFGS: 15 15:07:36 -156.954880 0.714660 BFGS: 16 15:07:36 -156.982964 0.768735 BFGS: 17 15:07:36 -157.010370 0.819684 BFGS: 18 15:07:36 -157.037057 0.871720 BFGS: 19 15:07:36 -157.063180 0.915276 BFGS: 20 15:07:36 -157.088894 0.958524 BFGS: 21 15:07:36 -157.114456 1.003094 BFGS: 22 15:07:36 -157.140187 1.064532 BFGS: 23 15:07:36 -157.166560 1.136410 BFGS: 24 15:07:36 -157.193420 1.164476 BFGS: 25 15:07:36 -157.218376 0.874290 BFGS: 26 15:07:36 -157.240648 0.530775 BFGS: 27 15:07:36 -157.267891 0.457045 BFGS: 28 15:07:36 -157.290113 0.461254 BFGS: 29 15:07:36 -157.314970 0.441169 BFGS: 30 15:07:36 -157.337854 0.436403 BFGS: 31 15:07:36 -157.363133 0.449027 BFGS: 32 15:07:36 -157.390389 0.388782 BFGS: 33 15:07:36 -157.418745 0.386505 BFGS: 34 15:07:36 -157.449377 0.428209 BFGS: 35 15:07:36 -157.477648 0.367389 BFGS: 36 15:07:37 -157.498821 0.467197 BFGS: 37 15:07:37 -157.508965 0.295493 BFGS: 38 15:07:37 -157.516990 0.284300 BFGS: 39 15:07:37 -157.528272 0.234019 BFGS: 40 15:07:37 -157.537417 0.196874 BFGS: 41 15:07:37 -157.547507 0.257612 BFGS: 42 15:07:37 -157.555826 0.266196 BFGS: 43 15:07:37 -157.569088 0.289194 BFGS: 44 15:07:37 -157.581233 0.315552 BFGS: 45 15:07:37 -157.594642 0.315932 BFGS: 46 15:07:37 -157.609313 0.296746 BFGS: 47 15:07:37 -157.625182 0.274395 BFGS: 48 15:07:37 -157.641814 0.291442 BFGS: 49 15:07:37 -157.658835 0.282374 BFGS: 50 15:07:38 -157.677200 0.234282 BFGS: 51 15:07:38 -157.695288 0.207215 BFGS: 52 15:07:38 -157.706849 0.284264 BFGS: 53 15:07:38 -157.717133 0.323066 BFGS: 54 15:07:38 -157.730744 0.373513 BFGS: 55 15:07:38 -157.738806 0.339650 BFGS: 56 15:07:38 -157.746126 0.289436 BFGS: 57 15:07:38 -157.749465 0.180766 BFGS: 58 15:07:39 -157.753653 0.181770 BFGS: 59 15:07:39 -157.758975 0.161461 BFGS: 60 15:07:39 -157.763688 0.168690 BFGS: 61 15:07:40 -157.769766 0.170124 BFGS: 62 15:07:40 -157.777357 0.180103 BFGS: 63 15:07:40 -157.783208 0.157986 BFGS: 64 15:07:40 -157.786322 0.119480 BFGS: 65 15:07:40 -157.788915 0.071960 BFGS: 66 15:07:40 -157.789989 0.056797 BFGS: 67 15:07:40 -157.790368 0.049167 BFGS: 68 15:07:40 -157.790624 0.032603 BFGS: 69 15:07:40 -157.790800 0.035892 BFGS: 70 15:07:41 -157.791087 0.034429 BFGS: 71 15:07:41 -157.791383 0.032415 BFGS: 72 15:07:41 -157.791632 0.028767 BFGS: 73 15:07:41 -157.791796 0.026005 BFGS: 74 15:07:42 -157.791951 0.038372 BFGS: 75 15:07:42 -157.792155 0.055692 BFGS: 76 15:07:42 -157.792461 0.075500 BFGS: 77 15:07:42 -157.792882 0.084653 BFGS: 78 15:07:43 -157.793356 0.080912 BFGS: 79 15:07:43 -157.793723 0.052908 BFGS: 80 15:07:43 -157.793933 0.040694 BFGS: 81 15:07:43 -157.794072 0.059140 BFGS: 82 15:07:44 -157.794235 0.057575 BFGS: 83 15:07:44 -157.794437 0.037042 BFGS: 84 15:07:44 -157.794595 0.018129 BFGS: 85 15:07:44 -157.794655 0.011384 BFGS: 86 15:07:45 -157.794667 0.009343 BFGS: 87 15:07:45 -157.794672 0.006373 BFGS: 88 15:07:45 -157.794679 0.006706 BFGS: 89 15:07:46 -157.794693 0.010317 BFGS: 90 15:07:46 -157.794712 0.010239 BFGS: 91 15:07:46 -157.794730 0.006235 BFGS: 92 15:07:46 -157.794742 0.003826 BFGS: 93 15:07:47 -157.794754 0.005464 BFGS: 94 15:07:47 -157.794771 0.008816 BFGS: 95 15:07:47 -157.794791 0.013796 BFGS: 96 15:07:47 -157.794805 0.014782 BFGS: 97 15:07:47 -157.794799 0.008808 BFGS: 98 15:07:48 -157.794787 0.002956 BFGS: 99 15:07:48 -157.794783 0.002380 BFGS: 100 15:07:48 -157.794782 0.002062 BFGS: 101 15:07:48 -157.794784 0.001938 BFGS: 102 15:07:49 -157.794786 0.001043 BFGS: 103 15:07:49 -157.794787 0.000578 BFGS: 104 15:07:49 -157.794788 0.000576 BFGS: 105 15:07:49 -157.794788 0.000585 BFGS: 106 15:07:49 -157.794788 0.000599 BFGS: 107 15:07:49 -157.794788 0.000611 BFGS: 108 15:07:49 -157.794788 0.001056 BFGS: 109 15:07:50 -157.794789 0.001575 BFGS: 110 15:07:50 -157.794791 0.001664 BFGS: 111 15:07:50 -157.794793 0.000986 BFGS: 112 15:07:50 -157.794794 0.000255 BFGS: 113 15:07:50 -157.794794 0.000022 BFGS: 114 15:07:50 -157.794794 0.000002 BFGS: 115 15:07:50 -157.794794 0.000001 BFGS: 116 15:07:51 -157.794794 0.000000 BFGS: 117 15:07:51 -157.794794 0.000000 BFGS: 118 15:07:51 -157.794794 0.000000 Minimization converged after 118 steps. Maximum force component: 5.118863689206768e-09 eV/Angstrom Maximum stress component: 2.357105938726092e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.54903834 0.7015352 0.5709616 ] [0.95096166 0.2984648 0.0709616 ] [0.45096166 0.2015352 0.9290384 ] [0.04903834 0.7984648 0.4290384 ] [0.19303666 0.04320942 0.69428005] [0.30696334 0.95679058 0.19428005] [0.80696334 0.54320942 0.80571995] [0.69303666 0.45679058 0.30571995] [0.67149173 0.0651509 0.20378684] [0.82850827 0.9348491 0.70378684] [0.32850827 0.5651509 0.29621316] [0.17149173 0.4348491 0.79621316] [0.05194549 0.69102096 0.06443473] [0.44805451 0.30897904 0.56443473] [0.94805451 0.19102096 0.43556527] [0.55194549 0.80897904 0.93556527] [0.99339867 0.49389916 0.93757572] [0.50660133 0.50610084 0.43757572] [0.00660133 0.99389916 0.56242428] [0.49339867 0.00610084 0.06242428] [0.18741253 0.75414033 0.24602017] [0.31258747 0.24585967 0.74602017] [0.81258747 0.25414033 0.25397983] [0.68741253 0.74585967 0.75397983]] cellpar = Cell([6.8793863071742765, 6.560824531931416, 6.877411790677473]) forces = [[-4.58893340e-09 -1.53630350e-09 -1.82848159e-09] [ 4.58893340e-09 1.53630350e-09 -1.82848159e-09] [ 4.58893340e-09 -1.53630350e-09 1.82848159e-09] [-4.58893340e-09 1.53630350e-09 1.82848159e-09] [-4.11219205e-09 -3.49176411e-09 8.16785101e-11] [ 4.11219205e-09 3.49176411e-09 8.16785101e-11] [ 4.11219205e-09 -3.49176411e-09 -8.16785101e-11] [-4.11219205e-09 3.49176411e-09 -8.16785101e-11] [-1.31104679e-09 -5.11886369e-09 2.68995819e-09] [ 1.31104679e-09 5.11886369e-09 2.68995819e-09] [ 1.31104679e-09 -5.11886369e-09 -2.68995819e-09] [-1.31104679e-09 5.11886369e-09 -2.68995819e-09] [-4.68628128e-09 1.08532336e-09 1.11898554e-09] [ 4.68628128e-09 -1.08532336e-09 1.11898554e-09] [ 4.68628128e-09 1.08532336e-09 -1.11898554e-09] [-4.68628128e-09 -1.08532336e-09 -1.11898554e-09] [-5.76654902e-10 -3.82718777e-09 2.36771592e-09] [ 5.76654902e-10 3.82718777e-09 2.36771592e-09] [ 5.76654902e-10 -3.82718777e-09 -2.36771592e-09] [-5.76654902e-10 3.82718777e-09 -2.36771592e-09] [-1.14995338e-09 8.49542854e-10 -7.24416885e-10] [ 1.14995338e-09 -8.49542854e-10 -7.24416885e-10] [ 1.14995338e-09 8.49542854e-10 7.24416885e-10] [-1.14995338e-09 -8.49542854e-10 7.24416885e-10]] stress = [-1.82245136e-10 -2.35710594e-10 -1.42521664e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.478776451189322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0