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 11:20:16 -138.744505 1.345007 BFGS: 1 11:20:16 -139.106172 1.227090 BFGS: 2 11:20:16 -139.899290 0.914348 BFGS: 3 11:20:17 -140.466853 0.583344 BFGS: 4 11:20:17 -140.789303 0.280187 BFGS: 5 11:20:17 -140.855713 0.245842 BFGS: 6 11:20:17 -140.860390 0.236883 BFGS: 7 11:20:17 -140.881129 0.212981 BFGS: 8 11:20:17 -140.893570 0.202229 BFGS: 9 11:20:17 -140.901182 0.203111 BFGS: 10 11:20:17 -140.910133 0.206797 BFGS: 11 11:20:17 -140.923803 0.196421 BFGS: 12 11:20:17 -140.940324 0.211945 BFGS: 13 11:20:17 -140.956401 0.217303 BFGS: 14 11:20:17 -140.970372 0.217070 BFGS: 15 11:20:17 -140.981385 0.212981 BFGS: 16 11:20:17 -140.989923 0.205770 BFGS: 17 11:20:17 -140.999165 0.204753 BFGS: 18 11:20:17 -141.010558 0.205881 BFGS: 19 11:20:17 -141.029038 0.217944 BFGS: 20 11:20:17 -141.046777 0.221225 BFGS: 21 11:20:18 -141.064543 0.217034 BFGS: 22 11:20:18 -141.082493 0.222305 BFGS: 23 11:20:18 -141.100694 0.229926 BFGS: 24 11:20:18 -141.119137 0.237359 BFGS: 25 11:20:18 -141.137579 0.244635 BFGS: 26 11:20:18 -141.155240 0.252886 BFGS: 27 11:20:18 -141.170581 0.267924 BFGS: 28 11:20:18 -141.183085 0.325333 BFGS: 29 11:20:18 -141.225988 0.603746 BFGS: 30 11:20:18 -141.379590 1.783081 BFGS: 31 11:20:18 -141.225014 0.723919 BFGS: 32 11:20:18 -141.307418 1.035892 BFGS: 33 11:20:18 -141.413956 1.161709 BFGS: 34 11:20:18 -141.409724 1.471190 BFGS: 35 11:20:18 -141.468514 0.621495 BFGS: 36 11:20:18 -141.456442 0.985618 BFGS: 37 11:20:18 -141.465393 0.597976 BFGS: 38 11:20:19 -141.477746 0.320470 BFGS: 39 11:20:19 -141.489791 0.343291 BFGS: 40 11:20:19 -141.505600 0.373182 BFGS: 41 11:20:19 -141.516382 0.338300 BFGS: 42 11:20:19 -141.522106 0.312266 BFGS: 43 11:20:19 -141.524773 0.304880 BFGS: 44 11:20:19 -141.528511 0.295985 BFGS: 45 11:20:19 -141.532685 0.281666 BFGS: 46 11:20:19 -141.540286 0.258486 BFGS: 47 11:20:19 -141.549456 0.239816 BFGS: 48 11:20:19 -141.557607 0.209653 BFGS: 49 11:20:19 -141.560994 0.192766 BFGS: 50 11:20:19 -141.562452 0.215110 BFGS: 51 11:20:19 -141.563673 0.230506 BFGS: 52 11:20:19 -141.565276 0.259850 BFGS: 53 11:20:19 -141.568568 0.284687 BFGS: 54 11:20:19 -141.573723 0.326093 BFGS: 55 11:20:19 -141.578925 0.268426 BFGS: 56 11:20:19 -141.584099 0.485338 BFGS: 57 11:20:20 -141.588515 0.129240 BFGS: 58 11:20:20 -141.591246 0.163058 BFGS: 59 11:20:20 -141.584802 0.646404 BFGS: 60 11:20:20 -141.593972 0.109634 BFGS: 61 11:20:20 -141.594992 0.107779 BFGS: 62 11:20:20 -141.595662 0.110782 BFGS: 63 11:20:20 -141.596172 0.115385 BFGS: 64 11:20:20 -141.597114 0.151433 BFGS: 65 11:20:21 -141.598095 0.081165 BFGS: 66 11:20:21 -141.599059 0.156409 BFGS: 67 11:20:21 -141.600447 0.046257 BFGS: 68 11:20:21 -141.599959 0.348099 BFGS: 69 11:20:21 -141.601600 0.049802 BFGS: 70 11:20:21 -141.602303 0.038766 BFGS: 71 11:20:21 -141.598697 0.469294 BFGS: 72 11:20:21 -141.602707 0.041702 BFGS: 73 11:20:21 -141.603005 0.039422 BFGS: 74 11:20:21 -141.601654 0.301824 BFGS: 75 11:20:21 -141.603534 0.042216 BFGS: 76 11:20:22 -141.603887 0.050130 BFGS: 77 11:20:22 -141.601919 0.300880 BFGS: 78 11:20:22 -141.604521 0.055782 BFGS: 79 11:20:22 -141.604707 0.074146 BFGS: 80 11:20:22 -141.605184 0.076445 BFGS: 81 11:20:22 -141.605422 0.070435 BFGS: 82 11:20:22 -141.605799 0.077255 BFGS: 83 11:20:22 -141.607570 0.085747 BFGS: 84 11:20:22 -141.609034 0.146431 BFGS: 85 11:20:22 -141.610651 0.231622 BFGS: 86 11:20:22 -141.613482 0.202251 BFGS: 87 11:20:22 -141.616798 0.109496 BFGS: 88 11:20:22 -141.619071 0.135373 BFGS: 89 11:20:22 -141.621635 0.127733 BFGS: 90 11:20:22 -141.623250 0.116834 BFGS: 91 11:20:22 -141.624725 0.162726 BFGS: 92 11:20:23 -141.625356 0.148665 BFGS: 93 11:20:23 -141.625493 0.193827 BFGS: 94 11:20:23 -141.625561 0.181670 BFGS: 95 11:20:23 -141.625691 0.158053 BFGS: 96 11:20:23 -141.625874 0.134402 BFGS: 97 11:20:23 -141.626311 0.127644 BFGS: 98 11:20:23 -141.626820 0.156507 BFGS: 99 11:20:24 -141.627260 0.124233 BFGS: 100 11:20:24 -141.627483 0.100912 BFGS: 101 11:20:24 -141.627532 0.116058 BFGS: 102 11:20:24 -141.627529 0.120961 BFGS: 103 11:20:24 -141.627524 0.122468 BFGS: 104 11:20:24 -141.627516 0.124645 BFGS: 105 11:20:24 -141.627513 0.124548 BFGS: 106 11:20:25 -141.627505 0.125762 BFGS: 107 11:20:25 -141.627495 0.125676 BFGS: 108 11:20:25 -141.627484 0.126981 BFGS: 109 11:20:25 -141.627477 0.127630 BFGS: 110 11:20:25 -141.627490 0.129663 BFGS: 111 11:20:25 -141.627571 0.131761 BFGS: 112 11:20:25 -141.627850 0.136024 BFGS: 113 11:20:25 -141.628646 0.142030 BFGS: 114 11:20:25 -141.630710 0.149755 BFGS: 115 11:20:25 -141.634522 0.129934 BFGS: 116 11:20:25 -141.637354 0.092004 BFGS: 117 11:20:25 -141.640099 0.088491 BFGS: 118 11:20:26 -141.642984 0.072982 BFGS: 119 11:20:26 -141.644400 0.076197 BFGS: 120 11:20:26 -141.644544 0.101942 BFGS: 121 11:20:26 -141.644703 0.091440 BFGS: 122 11:20:26 -141.644710 0.096266 BFGS: 123 11:20:26 -141.644733 0.108423 BFGS: 124 11:20:26 -141.644774 0.114891 BFGS: 125 11:20:26 -141.644920 0.126460 BFGS: 126 11:20:26 -141.645152 0.133966 BFGS: 127 11:20:27 -141.645582 0.137832 BFGS: 128 11:20:27 -141.646291 0.139251 BFGS: 129 11:20:27 -141.647636 0.139716 BFGS: 130 11:20:27 -141.649903 0.165083 BFGS: 131 11:20:27 -141.653328 0.184012 BFGS: 132 11:20:27 -141.657337 0.200438 BFGS: 133 11:20:27 -141.661548 0.177046 BFGS: 134 11:20:27 -141.664811 0.076932 BFGS: 135 11:20:28 -141.664897 0.003605 BFGS: 136 11:20:28 -141.664908 0.001701 BFGS: 137 11:20:28 -141.664895 0.000109 BFGS: 138 11:20:28 -141.664895 0.000053 BFGS: 139 11:20:28 -141.664895 0.000003 BFGS: 140 11:20:29 -141.664895 0.000002 BFGS: 141 11:20:29 -141.664895 0.000000 BFGS: 142 11:20:29 -141.664895 0.000000 BFGS: 143 11:20:29 -141.664895 0.000000 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