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 09:04:30 -138.744505 1.345007 BFGS: 1 09:04:30 -139.106172 1.227090 BFGS: 2 09:04:30 -139.899290 0.914348 BFGS: 3 09:04:31 -140.466853 0.583344 BFGS: 4 09:04:31 -140.789303 0.280187 BFGS: 5 09:04:31 -140.855713 0.245842 BFGS: 6 09:04:31 -140.860390 0.236883 BFGS: 7 09:04:31 -140.881129 0.212981 BFGS: 8 09:04:32 -140.893570 0.202229 BFGS: 9 09:04:32 -140.901182 0.203111 BFGS: 10 09:04:32 -140.910133 0.206797 BFGS: 11 09:04:33 -140.923803 0.196421 BFGS: 12 09:04:33 -140.940324 0.211945 BFGS: 13 09:04:34 -140.956401 0.217303 BFGS: 14 09:04:34 -140.970372 0.217070 BFGS: 15 09:04:34 -140.981385 0.212981 BFGS: 16 09:04:34 -140.989923 0.205770 BFGS: 17 09:04:34 -140.999165 0.204753 BFGS: 18 09:04:34 -141.010558 0.205881 BFGS: 19 09:04:35 -141.029038 0.217944 BFGS: 20 09:04:35 -141.046777 0.221225 BFGS: 21 09:04:36 -141.064543 0.217034 BFGS: 22 09:04:36 -141.082493 0.222305 BFGS: 23 09:04:36 -141.100694 0.229926 BFGS: 24 09:04:37 -141.119137 0.237359 BFGS: 25 09:04:37 -141.137579 0.244635 BFGS: 26 09:04:37 -141.155240 0.252886 BFGS: 27 09:04:38 -141.170581 0.267924 BFGS: 28 09:04:38 -141.183085 0.325333 BFGS: 29 09:04:39 -141.225988 0.603746 BFGS: 30 09:04:39 -141.379590 1.783082 BFGS: 31 09:04:39 -141.225014 0.723919 BFGS: 32 09:04:40 -141.307418 1.035892 BFGS: 33 09:04:40 -141.413956 1.161709 BFGS: 34 09:04:40 -141.409724 1.471190 BFGS: 35 09:04:41 -141.468514 0.621492 BFGS: 36 09:04:41 -141.456442 0.985612 BFGS: 37 09:04:41 -141.465393 0.597968 BFGS: 38 09:04:42 -141.477746 0.320470 BFGS: 39 09:04:42 -141.489791 0.343297 BFGS: 40 09:04:42 -141.505600 0.373181 BFGS: 41 09:04:43 -141.516382 0.338298 BFGS: 42 09:04:43 -141.522105 0.312265 BFGS: 43 09:04:44 -141.524773 0.304879 BFGS: 44 09:04:44 -141.528510 0.295985 BFGS: 45 09:04:44 -141.532684 0.281666 BFGS: 46 09:04:45 -141.540285 0.258488 BFGS: 47 09:04:45 -141.549455 0.239819 BFGS: 48 09:04:45 -141.557607 0.209654 BFGS: 49 09:04:45 -141.560993 0.192766 BFGS: 50 09:04:46 -141.562452 0.215109 BFGS: 51 09:04:46 -141.563672 0.230506 BFGS: 52 09:04:46 -141.565276 0.259850 BFGS: 53 09:04:47 -141.568568 0.284687 BFGS: 54 09:04:47 -141.573723 0.326094 BFGS: 55 09:04:47 -141.578924 0.268423 BFGS: 56 09:04:48 -141.584098 0.485335 BFGS: 57 09:04:48 -141.588515 0.129245 BFGS: 58 09:04:48 -141.591246 0.163057 BFGS: 59 09:04:49 -141.584799 0.646485 BFGS: 60 09:04:49 -141.593972 0.109624 BFGS: 61 09:04:49 -141.594992 0.107774 BFGS: 62 09:04:49 -141.595662 0.110782 BFGS: 63 09:04:50 -141.596172 0.115389 BFGS: 64 09:04:50 -141.597114 0.151442 BFGS: 65 09:04:50 -141.598094 0.081173 BFGS: 66 09:04:51 -141.599059 0.156388 BFGS: 67 09:04:51 -141.600447 0.046281 BFGS: 68 09:04:51 -141.599954 0.348430 BFGS: 69 09:04:52 -141.601599 0.049818 BFGS: 70 09:04:52 -141.602302 0.038784 BFGS: 71 09:04:53 -141.598698 0.469277 BFGS: 72 09:04:53 -141.602706 0.041702 BFGS: 73 09:04:53 -141.603004 0.039415 BFGS: 74 09:04:54 -141.601652 0.301974 BFGS: 75 09:04:54 -141.603533 0.042224 BFGS: 76 09:04:54 -141.603886 0.050138 BFGS: 77 09:04:55 -141.601918 0.300980 BFGS: 78 09:04:55 -141.604521 0.055792 BFGS: 79 09:04:55 -141.604707 0.074165 BFGS: 80 09:04:55 -141.605185 0.076464 BFGS: 81 09:04:56 -141.605421 0.070407 BFGS: 82 09:04:56 -141.605798 0.077229 BFGS: 83 09:04:56 -141.607571 0.085749 BFGS: 84 09:04:57 -141.609034 0.146440 BFGS: 85 09:04:57 -141.610651 0.231639 BFGS: 86 09:04:57 -141.613482 0.202252 BFGS: 87 09:04:58 -141.616798 0.109482 BFGS: 88 09:04:58 -141.619071 0.135386 BFGS: 89 09:04:58 -141.621634 0.127703 BFGS: 90 09:04:59 -141.623249 0.116829 BFGS: 91 09:04:59 -141.624724 0.162745 BFGS: 92 09:04:59 -141.625355 0.148638 BFGS: 93 09:04:59 -141.625492 0.193809 BFGS: 94 09:05:00 -141.625559 0.181666 BFGS: 95 09:05:00 -141.625690 0.158013 BFGS: 96 09:05:00 -141.625873 0.134360 BFGS: 97 09:05:01 -141.626310 0.127644 BFGS: 98 09:05:01 -141.626819 0.156430 BFGS: 99 09:05:01 -141.627259 0.124173 BFGS: 100 09:05:02 -141.627483 0.100887 BFGS: 101 09:05:02 -141.627532 0.116026 BFGS: 102 09:05:02 -141.627529 0.120920 BFGS: 103 09:05:03 -141.627524 0.122427 BFGS: 104 09:05:03 -141.627516 0.124606 BFGS: 105 09:05:04 -141.627513 0.124514 BFGS: 106 09:05:04 -141.627505 0.125746 BFGS: 107 09:05:04 -141.627495 0.125654 BFGS: 108 09:05:05 -141.627484 0.126965 BFGS: 109 09:05:05 -141.627477 0.127591 BFGS: 110 09:05:06 -141.627490 0.129605 BFGS: 111 09:05:06 -141.627571 0.131644 BFGS: 112 09:05:06 -141.627850 0.135836 BFGS: 113 09:05:07 -141.628645 0.141682 BFGS: 114 09:05:07 -141.630711 0.148980 BFGS: 115 09:05:07 -141.634515 0.128058 BFGS: 116 09:05:08 -141.637335 0.090117 BFGS: 117 09:05:08 -141.640123 0.088716 BFGS: 118 09:05:08 -141.643045 0.074841 BFGS: 119 09:05:09 -141.644388 0.074182 BFGS: 120 09:05:09 -141.644509 0.106396 BFGS: 121 09:05:09 -141.644663 0.094286 BFGS: 122 09:05:09 -141.644685 0.094443 BFGS: 123 09:05:10 -141.644759 0.097961 BFGS: 124 09:05:10 -141.644827 0.101687 BFGS: 125 09:05:11 -141.645027 0.111262 BFGS: 126 09:05:11 -141.645315 0.121579 BFGS: 127 09:05:11 -141.645872 0.135111 BFGS: 128 09:05:12 -141.646850 0.149765 BFGS: 129 09:05:12 -141.648427 0.177033 BFGS: 130 09:05:12 -141.650843 0.259749 BFGS: 131 09:05:13 -141.653756 0.224397 BFGS: 132 09:05:13 -141.657546 0.277388 BFGS: 133 09:05:13 -141.661576 0.195523 BFGS: 134 09:05:14 -141.664825 0.053044 BFGS: 135 09:05:14 -141.664889 0.003503 BFGS: 136 09:05:14 -141.664896 0.002143 BFGS: 137 09:05:14 -141.664895 0.000256 BFGS: 138 09:05:15 -141.664895 0.000046 BFGS: 139 09:05:15 -141.664895 0.000018 BFGS: 140 09:05:15 -141.664895 0.000002 BFGS: 141 09:05:16 -141.664895 0.000000 BFGS: 142 09:05:16 -141.664895 0.000000 BFGS: 143 09:05:16 -141.664895 0.000000 Minimization converged after 143 steps. Maximum force component: 6.36795621738354e-09 eV/Angstrom Maximum stress component: 2.2325942665334207e-10 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] [8.15958383e-37 7.35575853e-17 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [1.91549570e-52 2.50000000e-01 6.09751925e-01] [1.20402587e-51 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 1.21756533e-02] [7.78374654e-01 2.50000000e-01 1.21756533e-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] [1.31673808e-36 5.54203761e-02 2.17521672e-01] [0.00000000e+00 4.44579624e-01 2.17521672e-01] [8.93560116e-37 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 5.54203761e-02 2.82478328e-01] [5.00000000e-01 4.44579624e-01 2.82478328e-01]] cellpar = Cell([[6.10460552528784, -9.448095146132435e-38, 0.0], [-2.0414179829218137e-36, 6.4586484521786325, 0.0], [0.0, 0.0, 8.853773376016395]]) 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] [ 2.25735218e-31 -2.54748763e-30 1.22226924e-29] [ 1.88112681e-31 -3.82123145e-30 1.74609892e-29] [-1.50490145e-31 6.36871908e-31 5.23829676e-30] [ 1.50490145e-31 -3.82123145e-30 1.04765935e-29] [-2.26461774e-67 7.16480897e-31 2.23029885e-09] [-9.81334354e-67 3.10475055e-30 -2.23029885e-09] [ 0.00000000e+00 0.00000000e+00 2.23029885e-09] [-1.88112681e-32 2.54748763e-30 -2.23029885e-09] [-3.97149713e-10 4.04015617e-30 5.82943173e-09] [ 3.97149713e-10 5.28404661e-30 5.82943173e-09] [ 3.97149713e-10 1.39315730e-31 -5.82943173e-09] [-3.97149713e-10 2.46787864e-30 -5.82943173e-09] [-3.97149713e-10 5.09497526e-30 5.82943173e-09] [ 3.97149713e-10 5.09497526e-30 5.82943173e-09] [ 3.97149713e-10 -6.14668427e-48 -5.82943173e-09] [-3.97149713e-10 6.14668427e-48 -5.82943173e-09] [-7.52450725e-32 2.65673063e-09 -6.36795622e-09] [ 3.76225363e-32 -2.65673063e-09 -6.36795622e-09] [-8.39726412e-46 2.65673063e-09 6.36795622e-09] [ 3.00980290e-31 -2.65673063e-09 6.36795622e-09] [-3.00980290e-31 2.65673063e-09 -6.36795622e-09] [ 8.39726412e-46 -2.65673063e-09 -6.36795622e-09] [-3.76225363e-32 2.65673063e-09 6.36795622e-09] [ 7.52450725e-32 -2.65673063e-09 6.36795622e-09]] stress = [-1.57727497e-10 -2.23259427e-10 3.10751664e-11 0.00000000e+00 0.00000000e+00 6.25246405e-34] energy per atom = -4.997379075247616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0