element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oI28_74_ace_hi Parameter names: ['a', 'b/a', 'c/a', 'z3', 'y4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0373', '1.0079837', '1.427244', '0.63042091', '0.50535252', '0.76159956', '0.26606879', '0.50043523'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.25 0.61957909] [0.24464748 0.25 0.01159956] [0. 0.01606879 0.25043523]] spacegroup = 74 cell = [[6.0855, 0, 0], [0, 6.0373, 0], [0, 0, 8.6167]] ========================================= Step Time Energy fmax BFGS: 0 01:52:56 -138.744505 1.3450 BFGS: 1 01:52:56 -139.106172 1.2271 BFGS: 2 01:52:56 -139.899290 0.9143 BFGS: 3 01:52:56 -140.466853 0.5833 BFGS: 4 01:52:56 -140.789303 0.2802 BFGS: 5 01:52:56 -140.855713 0.2458 BFGS: 6 01:52:56 -140.860390 0.2369 BFGS: 7 01:52:56 -140.881129 0.2130 BFGS: 8 01:52:56 -140.893570 0.2022 BFGS: 9 01:52:57 -140.901182 0.2031 BFGS: 10 01:52:57 -140.910133 0.2068 BFGS: 11 01:52:57 -140.923803 0.1964 BFGS: 12 01:52:57 -140.940324 0.2119 BFGS: 13 01:52:57 -140.956401 0.2173 BFGS: 14 01:52:57 -140.970372 0.2171 BFGS: 15 01:52:57 -140.981385 0.2130 BFGS: 16 01:52:57 -140.989923 0.2058 BFGS: 17 01:52:57 -140.999165 0.2048 BFGS: 18 01:52:57 -141.010558 0.2059 BFGS: 19 01:52:57 -141.029038 0.2179 BFGS: 20 01:52:57 -141.046777 0.2212 BFGS: 21 01:52:57 -141.064543 0.2170 BFGS: 22 01:52:57 -141.082493 0.2223 BFGS: 23 01:52:57 -141.100694 0.2299 BFGS: 24 01:52:57 -141.119137 0.2374 BFGS: 25 01:52:57 -141.137579 0.2446 BFGS: 26 01:52:57 -141.155240 0.2529 BFGS: 27 01:52:57 -141.170581 0.2679 BFGS: 28 01:52:57 -141.183085 0.3253 BFGS: 29 01:52:57 -141.225988 0.6037 BFGS: 30 01:52:57 -141.379590 1.7831 BFGS: 31 01:52:57 -141.225014 0.7239 BFGS: 32 01:52:57 -141.307418 1.0359 BFGS: 33 01:52:57 -141.413956 1.1617 BFGS: 34 01:52:57 -141.409724 1.4712 BFGS: 35 01:52:57 -141.468514 0.6215 BFGS: 36 01:52:57 -141.456442 0.9856 BFGS: 37 01:52:57 -141.465393 0.5980 BFGS: 38 01:52:58 -141.477746 0.3205 BFGS: 39 01:52:58 -141.489791 0.3433 BFGS: 40 01:52:58 -141.505600 0.3732 BFGS: 41 01:52:58 -141.516382 0.3383 BFGS: 42 01:52:58 -141.522106 0.3123 BFGS: 43 01:52:58 -141.524773 0.3049 BFGS: 44 01:52:58 -141.528511 0.2960 BFGS: 45 01:52:58 -141.532685 0.2817 BFGS: 46 01:52:58 -141.540286 0.2585 BFGS: 47 01:52:58 -141.549456 0.2398 BFGS: 48 01:52:58 -141.557607 0.2097 BFGS: 49 01:52:58 -141.560994 0.1928 BFGS: 50 01:52:58 -141.562452 0.2151 BFGS: 51 01:52:58 -141.563673 0.2305 BFGS: 52 01:52:58 -141.565276 0.2598 BFGS: 53 01:52:58 -141.568568 0.2847 BFGS: 54 01:52:58 -141.573723 0.3261 BFGS: 55 01:52:58 -141.578925 0.2684 BFGS: 56 01:52:58 -141.584099 0.4853 BFGS: 57 01:52:58 -141.588515 0.1292 BFGS: 58 01:52:58 -141.591246 0.1631 BFGS: 59 01:52:58 -141.584802 0.6464 BFGS: 60 01:52:58 -141.593972 0.1096 BFGS: 61 01:52:58 -141.594992 0.1078 BFGS: 62 01:52:58 -141.595662 0.1108 BFGS: 63 01:52:58 -141.596172 0.1154 BFGS: 64 01:52:58 -141.597114 0.1514 BFGS: 65 01:52:58 -141.598095 0.0812 BFGS: 66 01:52:59 -141.599059 0.1564 BFGS: 67 01:52:59 -141.600447 0.0463 BFGS: 68 01:52:59 -141.599959 0.3481 BFGS: 69 01:52:59 -141.601600 0.0498 BFGS: 70 01:52:59 -141.602303 0.0388 BFGS: 71 01:52:59 -141.598697 0.4693 BFGS: 72 01:52:59 -141.602707 0.0417 BFGS: 73 01:52:59 -141.603005 0.0394 BFGS: 74 01:52:59 -141.601654 0.3018 BFGS: 75 01:52:59 -141.603534 0.0422 BFGS: 76 01:52:59 -141.603887 0.0501 BFGS: 77 01:52:59 -141.601919 0.3009 BFGS: 78 01:52:59 -141.604521 0.0558 BFGS: 79 01:52:59 -141.604707 0.0741 BFGS: 80 01:52:59 -141.605184 0.0764 BFGS: 81 01:52:59 -141.605422 0.0704 BFGS: 82 01:52:59 -141.605799 0.0773 BFGS: 83 01:52:59 -141.607570 0.0857 BFGS: 84 01:52:59 -141.609034 0.1464 BFGS: 85 01:52:59 -141.610651 0.2316 BFGS: 86 01:52:59 -141.613482 0.2023 BFGS: 87 01:52:59 -141.616798 0.1095 BFGS: 88 01:52:59 -141.619071 0.1354 BFGS: 89 01:52:59 -141.621635 0.1277 BFGS: 90 01:52:59 -141.623250 0.1168 BFGS: 91 01:52:59 -141.624725 0.1627 BFGS: 92 01:52:59 -141.625356 0.1487 BFGS: 93 01:52:59 -141.625493 0.1938 BFGS: 94 01:53:00 -141.625561 0.1817 BFGS: 95 01:53:00 -141.625691 0.1581 BFGS: 96 01:53:00 -141.625874 0.1344 BFGS: 97 01:53:00 -141.626311 0.1276 BFGS: 98 01:53:00 -141.626820 0.1565 BFGS: 99 01:53:00 -141.627260 0.1242 BFGS: 100 01:53:00 -141.627483 0.1009 BFGS: 101 01:53:00 -141.627532 0.1161 BFGS: 102 01:53:00 -141.627529 0.1210 BFGS: 103 01:53:00 -141.627524 0.1225 BFGS: 104 01:53:00 -141.627516 0.1246 BFGS: 105 01:53:00 -141.627513 0.1245 BFGS: 106 01:53:00 -141.627505 0.1258 BFGS: 107 01:53:00 -141.627495 0.1257 BFGS: 108 01:53:00 -141.627484 0.1270 BFGS: 109 01:53:00 -141.627477 0.1276 BFGS: 110 01:53:00 -141.627490 0.1297 BFGS: 111 01:53:00 -141.627571 0.1318 BFGS: 112 01:53:00 -141.627850 0.1360 BFGS: 113 01:53:00 -141.628646 0.1420 BFGS: 114 01:53:00 -141.630710 0.1498 BFGS: 115 01:53:00 -141.634522 0.1299 BFGS: 116 01:53:00 -141.637354 0.0920 BFGS: 117 01:53:00 -141.640099 0.0885 BFGS: 118 01:53:00 -141.642984 0.0730 BFGS: 119 01:53:00 -141.644400 0.0762 BFGS: 120 01:53:00 -141.644544 0.1019 BFGS: 121 01:53:00 -141.644703 0.0914 BFGS: 122 01:53:01 -141.644710 0.0963 BFGS: 123 01:53:01 -141.644733 0.1084 BFGS: 124 01:53:01 -141.644774 0.1149 BFGS: 125 01:53:01 -141.644920 0.1265 BFGS: 126 01:53:01 -141.645152 0.1340 BFGS: 127 01:53:01 -141.645582 0.1378 BFGS: 128 01:53:01 -141.646291 0.1393 BFGS: 129 01:53:01 -141.647636 0.1397 BFGS: 130 01:53:01 -141.649903 0.1651 BFGS: 131 01:53:01 -141.653328 0.1840 BFGS: 132 01:53:01 -141.657337 0.2004 BFGS: 133 01:53:01 -141.661548 0.1770 BFGS: 134 01:53:01 -141.664811 0.0769 BFGS: 135 01:53:01 -141.664897 0.0036 BFGS: 136 01:53:01 -141.664908 0.0017 BFGS: 137 01:53:01 -141.664895 0.0001 BFGS: 138 01:53:01 -141.664895 0.0001 BFGS: 139 01:53:01 -141.664895 0.0000 BFGS: 140 01:53:01 -141.664895 0.0000 BFGS: 141 01:53:01 -141.664895 0.0000 BFGS: 142 01:53:01 -141.664895 0.0000 BFGS: 143 01:53:01 -141.664895 0.0000 Minimization converged after 143 steps. Maximum force component: 1.7332033108759012e-09 eV/Angstrom Maximum stress component: 5.891637455602676e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [1.50463277e-36 7.35575853e-17 0.00000000e+00] [0.00000000e+00 5.00000000e-01 1.61656009e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [0.00000000e+00 2.50000000e-01 6.09751925e-01] [0.00000000e+00 7.50000000e-01 3.90248075e-01] [5.00000000e-01 7.50000000e-01 1.09751925e-01] [5.00000000e-01 2.50000000e-01 8.90248075e-01] [2.21625346e-01 2.50000000e-01 1.21756535e-02] [7.78374654e-01 2.50000000e-01 1.21756535e-02] [7.78374654e-01 7.50000000e-01 9.87824347e-01] [2.21625346e-01 7.50000000e-01 9.87824347e-01] [7.21625346e-01 7.50000000e-01 5.12175653e-01] [2.78374654e-01 7.50000000e-01 5.12175653e-01] [2.78374654e-01 2.50000000e-01 4.87824347e-01] [7.21625346e-01 2.50000000e-01 4.87824347e-01] [0.00000000e+00 5.54203760e-02 2.17521672e-01] [0.00000000e+00 4.44579624e-01 2.17521672e-01] [4.37281854e-36 5.55420376e-01 7.82478328e-01] [0.00000000e+00 9.44579624e-01 7.82478328e-01] [5.00000000e-01 5.55420376e-01 7.17521672e-01] [5.00000000e-01 9.44579624e-01 7.17521672e-01] [5.00000000e-01 5.54203760e-02 2.82478328e-01] [5.00000000e-01 4.44579624e-01 2.82478328e-01]] cellpar = Cell([[6.104605526198614, -8.60430545123511e-36, 0.0], [-1.2257761716695949e-38, 6.458648452726957, 0.0], [0.0, 0.0, 8.85377337376374]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.83483450e-69 2.54748763e-30 -2.79375827e-29] [ 0.00000000e+00 0.00000000e+00 8.38127481e-29] [-6.01960580e-31 -2.54748763e-30 -2.79375827e-29] [ 6.01960580e-31 -8.48450023e-67 -2.79375827e-29] [ 8.46507066e-32 -1.19313285e-67 -1.37515041e-09] [-6.01960580e-31 8.48450023e-67 1.37515041e-09] [ 0.00000000e+00 0.00000000e+00 -1.37515041e-09] [-6.01960580e-31 8.48450023e-67 1.37515041e-09] [ 2.81673429e-10 -5.09497526e-30 -9.83696522e-10] [-2.81673429e-10 -2.54748763e-30 -9.83696522e-10] [-2.81673429e-10 5.09497526e-30 9.83696522e-10] [ 2.81673429e-10 5.09497526e-30 9.83696522e-10] [ 2.81673429e-10 -9.07542469e-30 -9.83696522e-10] [-2.81673429e-10 1.09462359e-30 -9.83696522e-10] [-2.81673429e-10 8.29923705e-30 9.83696522e-10] [ 2.81673429e-10 9.19483817e-30 9.83696522e-10] [-2.40784232e-30 -1.73320331e-09 1.24103990e-09] [-2.40784232e-30 1.73320331e-09 1.24103990e-09] [ 2.40784232e-30 -1.73320331e-09 -1.24103990e-09] [ 2.40784232e-30 1.73320331e-09 -1.24103990e-09] [-2.40784232e-30 -1.73320331e-09 1.24103990e-09] [-2.32319161e-30 1.73320331e-09 1.24103990e-09] [ 2.40784232e-30 -1.73320331e-09 -1.24103990e-09] [ 2.40784232e-30 1.73320331e-09 -1.24103990e-09]] stress = [-4.17383901e-11 5.16821258e-11 5.89163746e-11 0.00000000e+00 0.00000000e+00 8.00315399e-32] energy per atom = -4.997379075247487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0