element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 10:33:46 -138.968335 1.383018 BFGS: 1 10:33:46 -139.288390 1.267050 BFGS: 2 10:33:47 -139.956663 0.967341 BFGS: 3 10:33:47 -140.429947 0.650198 BFGS: 4 10:33:48 -140.706625 0.354799 BFGS: 5 10:33:48 -140.784479 0.339149 BFGS: 6 10:33:49 -140.793327 0.241298 BFGS: 7 10:33:50 -140.811185 0.213547 BFGS: 8 10:33:51 -140.815024 0.209490 BFGS: 9 10:33:52 -140.839134 0.258307 BFGS: 10 10:33:53 -140.856580 0.226451 BFGS: 11 10:33:54 -140.871066 0.216518 BFGS: 12 10:33:55 -140.884603 0.245069 BFGS: 13 10:33:56 -140.899465 0.247709 BFGS: 14 10:33:57 -140.916049 0.244864 BFGS: 15 10:33:58 -140.933722 0.287396 BFGS: 16 10:33:59 -140.951500 0.306111 BFGS: 17 10:33:59 -140.970823 0.308481 BFGS: 18 10:34:00 -140.988002 0.297514 BFGS: 19 10:34:00 -141.003621 0.280055 BFGS: 20 10:34:01 -141.019003 0.255641 BFGS: 21 10:34:01 -141.033321 0.240533 BFGS: 22 10:34:01 -141.046977 0.239907 BFGS: 23 10:34:01 -141.060217 0.244289 BFGS: 24 10:34:01 -141.073226 0.252060 BFGS: 25 10:34:01 -141.086270 0.258940 BFGS: 26 10:34:01 -141.106731 0.281961 BFGS: 27 10:34:01 -141.130650 0.445627 BFGS: 28 10:34:01 -140.961113 3.557864 BFGS: 29 10:34:02 -141.167624 0.704290 BFGS: 30 10:34:02 -141.227154 1.260647 BFGS: 31 10:34:02 -141.088982 3.425467 BFGS: 32 10:34:02 -141.315254 1.096309 BFGS: 33 10:34:03 -141.342821 0.315805 BFGS: 34 10:34:03 -141.355748 0.377659 BFGS: 35 10:34:04 -141.403318 0.297343 BFGS: 36 10:34:04 -141.431059 0.343387 BFGS: 37 10:34:05 -141.452030 0.291028 BFGS: 38 10:34:05 -141.586841 1.664724 BFGS: 39 10:34:06 -140.980910 3.590830 BFGS: 40 10:34:06 -141.643094 1.559759 BFGS: 41 10:34:06 -141.529242 0.898616 BFGS: 42 10:34:07 -141.593896 1.502071 BFGS: 43 10:34:08 -141.636081 2.098882 BFGS: 44 10:34:08 -141.679026 1.104123 BFGS: 45 10:34:08 -141.699219 0.214708 BFGS: 46 10:34:08 -141.707770 0.311028 BFGS: 47 10:34:08 -141.727368 0.644144 BFGS: 48 10:34:08 -141.742501 0.469388 BFGS: 49 10:34:08 -141.747258 0.257119 BFGS: 50 10:34:08 -141.751007 0.202904 BFGS: 51 10:34:09 -141.756847 0.451527 BFGS: 52 10:34:09 -141.764035 0.528386 BFGS: 53 10:34:09 -141.771186 0.360240 BFGS: 54 10:34:10 -141.777102 0.139942 BFGS: 55 10:34:10 -141.781729 0.254793 BFGS: 56 10:34:11 -141.787409 0.412782 BFGS: 57 10:34:12 -141.794212 0.411188 BFGS: 58 10:34:12 -141.801179 0.276425 BFGS: 59 10:34:13 -141.807888 0.189144 BFGS: 60 10:34:13 -141.814182 0.155287 BFGS: 61 10:34:14 -141.819816 0.269671 BFGS: 62 10:34:14 -141.825351 0.324049 BFGS: 63 10:34:15 -141.830654 0.290578 BFGS: 64 10:34:15 -141.835692 0.172718 BFGS: 65 10:34:16 -141.839405 0.094931 BFGS: 66 10:34:16 -141.841195 0.125935 BFGS: 67 10:34:17 -141.842362 0.107275 BFGS: 68 10:34:17 -141.843002 0.050407 BFGS: 69 10:34:18 -141.843712 0.053102 BFGS: 70 10:34:18 -141.844270 0.077582 BFGS: 71 10:34:19 -141.844596 0.056757 BFGS: 72 10:34:19 -141.844740 0.023281 BFGS: 73 10:34:20 -141.844825 0.016751 BFGS: 74 10:34:20 -141.844911 0.034969 BFGS: 75 10:34:21 -141.844991 0.036218 BFGS: 76 10:34:22 -141.845037 0.019489 BFGS: 77 10:34:22 -141.845049 0.005385 BFGS: 78 10:34:23 -141.845050 0.007278 BFGS: 79 10:34:23 -141.845048 0.006477 BFGS: 80 10:34:24 -141.845045 0.004970 BFGS: 81 10:34:24 -141.845042 0.005006 BFGS: 82 10:34:25 -141.845040 0.006569 BFGS: 83 10:34:25 -141.845042 0.004180 BFGS: 84 10:34:26 -141.845044 0.001397 BFGS: 85 10:34:26 -141.845045 0.002137 BFGS: 86 10:34:26 -141.845045 0.004095 BFGS: 87 10:34:27 -141.845041 0.004386 BFGS: 88 10:34:27 -141.845037 0.002744 BFGS: 89 10:34:27 -141.845034 0.000949 BFGS: 90 10:34:27 -141.845034 0.000551 BFGS: 91 10:34:28 -141.845033 0.001075 BFGS: 92 10:34:28 -141.845033 0.001204 BFGS: 93 10:34:29 -141.845033 0.000849 BFGS: 94 10:34:29 -141.845032 0.000304 BFGS: 95 10:34:29 -141.845032 0.000419 BFGS: 96 10:34:30 -141.845032 0.000757 BFGS: 97 10:34:30 -141.845032 0.000866 BFGS: 98 10:34:30 -141.845032 0.000540 BFGS: 99 10:34:31 -141.845031 0.000300 BFGS: 100 10:34:31 -141.845031 0.000353 BFGS: 101 10:34:31 -141.845031 0.000557 BFGS: 102 10:34:32 -141.845031 0.000805 BFGS: 103 10:34:32 -141.845032 0.000757 BFGS: 104 10:34:33 -141.845032 0.000366 BFGS: 105 10:34:33 -141.845033 0.000272 BFGS: 106 10:34:33 -141.845033 0.000405 BFGS: 107 10:34:33 -141.845033 0.000591 BFGS: 108 10:34:34 -141.845033 0.000498 BFGS: 109 10:34:34 -141.845033 0.000223 BFGS: 110 10:34:34 -141.845033 0.000142 BFGS: 111 10:34:35 -141.845033 0.000204 BFGS: 112 10:34:35 -141.845033 0.000239 BFGS: 113 10:34:35 -141.845033 0.000175 BFGS: 114 10:34:35 -141.845033 0.000069 BFGS: 115 10:34:36 -141.845033 0.000064 BFGS: 116 10:34:36 -141.845033 0.000065 BFGS: 117 10:34:36 -141.845033 0.000064 BFGS: 118 10:34:37 -141.845033 0.000060 BFGS: 119 10:34:37 -141.845033 0.000055 BFGS: 120 10:34:37 -141.845033 0.000072 BFGS: 121 10:34:38 -141.845033 0.000083 BFGS: 122 10:34:38 -141.845033 0.000072 BFGS: 123 10:34:39 -141.845033 0.000052 BFGS: 124 10:34:39 -141.845033 0.000087 BFGS: 125 10:34:39 -141.845033 0.000109 BFGS: 126 10:34:40 -141.845033 0.000100 BFGS: 127 10:34:40 -141.845033 0.000080 BFGS: 128 10:34:40 -141.845033 0.000064 BFGS: 129 10:34:41 -141.845033 0.000051 BFGS: 130 10:34:41 -141.845033 0.000046 BFGS: 131 10:34:41 -141.845033 0.000033 BFGS: 132 10:34:41 -141.845033 0.000023 BFGS: 133 10:34:41 -141.845033 0.000013 BFGS: 134 10:34:41 -141.845033 0.000011 BFGS: 135 10:34:41 -141.845033 0.000010 BFGS: 136 10:34:41 -141.845033 0.000014 BFGS: 137 10:34:41 -141.845033 0.000008 BFGS: 138 10:34:41 -141.845033 0.000003 BFGS: 139 10:34:41 -141.845033 0.000003 BFGS: 140 10:34:41 -141.845033 0.000005 BFGS: 141 10:34:41 -141.845033 0.000009 BFGS: 142 10:34:41 -141.845033 0.000009 BFGS: 143 10:34:41 -141.845033 0.000005 BFGS: 144 10:34:41 -141.845033 0.000001 BFGS: 145 10:34:41 -141.845033 0.000000 BFGS: 146 10:34:41 -141.845033 0.000000 BFGS: 147 10:34:41 -141.845033 0.000000 BFGS: 148 10:34:41 -141.845033 0.000000 BFGS: 149 10:34:41 -141.845033 0.000000 BFGS: 150 10:34:41 -141.845033 0.000000 BFGS: 151 10:34:41 -141.845033 0.000000 BFGS: 152 10:34:42 -141.845033 0.000000 BFGS: 153 10:34:42 -141.845033 0.000000 BFGS: 154 10:34:42 -141.845033 0.000000 BFGS: 155 10:34:42 -141.845033 0.000000 BFGS: 156 10:34:42 -141.845033 0.000000 BFGS: 157 10:34:42 -141.845033 0.000000 BFGS: 158 10:34:42 -141.845033 0.000000 BFGS: 159 10:34:42 -141.845033 0.000000 BFGS: 160 10:34:42 -141.845033 0.000000 BFGS: 161 10:34:42 -141.845033 0.000000 BFGS: 162 10:34:42 -141.845033 0.000000 BFGS: 163 10:34:42 -141.845033 0.000000 BFGS: 164 10:34:43 -141.845033 0.000000 BFGS: 165 10:34:43 -141.845033 0.000000 BFGS: 166 10:34:44 -141.845033 0.000000 BFGS: 167 10:34:44 -141.845033 0.000000 BFGS: 168 10:34:44 -141.845033 0.000000 BFGS: 169 10:34:44 -141.845033 0.000000 BFGS: 170 10:34:45 -141.845033 0.000000 BFGS: 171 10:34:45 -141.845033 0.000000 BFGS: 172 10:34:45 -141.845033 0.000000 BFGS: 173 10:34:46 -141.845033 0.000000 BFGS: 174 10:34:46 -141.845033 0.000000 BFGS: 175 10:34:47 -141.845033 0.000000 BFGS: 176 10:34:47 -141.845033 0.000000 BFGS: 177 10:34:47 -141.845033 0.000000 BFGS: 178 10:34:48 -141.845033 0.000000 BFGS: 179 10:34:48 -141.845033 0.000000 BFGS: 180 10:34:48 -141.845033 0.000000 BFGS: 181 10:34:49 -141.845033 0.000000 BFGS: 182 10:34:49 -141.845033 0.000000 BFGS: 183 10:34:49 -141.845033 0.000000 BFGS: 184 10:34:50 -141.845033 0.000000 BFGS: 185 10:34:50 -141.845033 0.000000 BFGS: 186 10:34:50 -141.845033 0.000000 BFGS: 187 10:34:51 -141.845033 0.000000 BFGS: 188 10:34:51 -141.845033 0.000000 BFGS: 189 10:34:51 -141.845033 0.000000 BFGS: 190 10:34:52 -141.845033 0.000000 BFGS: 191 10:34:52 -141.845033 0.000000 BFGS: 192 10:34:52 -141.845033 0.000000 BFGS: 193 10:34:53 -141.845033 0.000000 BFGS: 194 10:34:53 -141.845033 0.000000 BFGS: 195 10:34:53 -141.845033 0.000000 BFGS: 196 10:34:54 -141.845033 0.000000 BFGS: 197 10:34:54 -141.845033 0.000000 BFGS: 198 10:34:54 -141.845033 0.000000 BFGS: 199 10:34:55 -141.845033 0.000000 BFGS: 200 10:34:55 -141.845033 0.000000 BFGS: 201 10:34:55 -141.845033 0.000000 BFGS: 202 10:34:56 -141.845033 0.000000 BFGS: 203 10:34:56 -141.845033 0.000000 BFGS: 204 10:34:56 -141.845033 0.000000 BFGS: 205 10:34:57 -141.845033 0.000000 BFGS: 206 10:34:57 -141.845033 0.000000 BFGS: 207 10:34:57 -141.845033 0.000000 BFGS: 208 10:34:57 -141.845033 0.000000 BFGS: 209 10:34:57 -141.845033 0.000000 BFGS: 210 10:34:57 -141.845033 0.000000 BFGS: 211 10:34:58 -141.845033 0.000000 BFGS: 212 10:34:58 -141.845033 0.000000 BFGS: 213 10:34:58 -141.845033 0.000000 BFGS: 214 10:34:59 -141.845033 0.000000 BFGS: 215 10:34:59 -141.845033 0.000000 BFGS: 216 10:34:59 -141.845033 0.000000 Minimization converged after 216 steps. Maximum force component: 9.612958334889088e-09 eV/Angstrom Maximum stress component: 7.829466954059489e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.23997908e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.98561291e-19] [6.39357267e-01 0.00000000e+00 9.18071442e-01] [3.60642733e-01 1.70309615e-35 8.19285582e-02] [8.60644129e-01 5.00000000e-01 8.19320268e-02] [1.39355871e-01 5.00000000e-01 9.18067973e-01] [7.49998630e-01 7.50001164e-01 5.00000750e-01] [2.50001370e-01 7.50001164e-01 4.99999250e-01] [2.50001370e-01 2.49998836e-01 4.99999250e-01] [7.49998630e-01 2.49998836e-01 5.00000750e-01] [2.26696490e-01 0.00000000e+00 2.81585056e-01] [7.73303510e-01 0.00000000e+00 7.18414944e-01] [7.56086234e-01 0.00000000e+00 2.68258827e-01] [2.43913766e-01 1.66524957e-34 7.31741173e-01] [2.56086310e-01 5.00000000e-01 2.68258805e-01] [7.43913690e-01 5.00000000e-01 7.31741195e-01] [7.26697532e-01 5.00000000e-01 2.81587438e-01] [2.73302468e-01 5.00000000e-01 7.18412562e-01] [9.72555302e-01 8.00747761e-01 7.18413139e-01] [2.74446984e-02 8.00747761e-01 2.81586861e-01] [2.74446984e-02 1.99252239e-01 2.81586861e-01] [9.72555302e-01 1.99252239e-01 7.18413139e-01] [5.27444539e-01 6.99252547e-01 2.81585636e-01] [4.72555461e-01 6.99252547e-01 7.18414364e-01] [4.72555461e-01 3.00747453e-01 7.18414364e-01] [5.27444539e-01 3.00747453e-01 2.81585636e-01]] cellpar = Cell([[11.017524381850182, 3.0136931373868553e-19, -0.01588794987134851], [1.683797503050237e-19, 6.360977281431263, 1.3410265218866985e-18], [-3.6653460556828286, 1.029784295634373e-18, 4.971846211787968]]) 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] [ 5.96224517e-10 2.65710522e-28 1.09526330e-09] [-5.96224517e-10 -2.65710522e-28 -1.09526330e-09] [-2.55984095e-10 1.64491736e-28 7.09978895e-10] [ 2.55984095e-10 -1.64491736e-28 -7.09978895e-10] [-2.37324730e-10 2.10398953e-10 3.22733680e-10] [ 2.37324730e-10 2.10398953e-10 -3.22733680e-10] [ 2.37324730e-10 -2.10398953e-10 -3.22733680e-10] [-2.37324730e-10 -2.10398953e-10 3.22733680e-10] [ 3.10662686e-09 1.41161579e-27 5.85092171e-09] [-3.10662686e-09 -1.41726096e-27 -5.85092171e-09] [ 2.83680408e-09 8.61005303e-29 2.08335130e-10] [-2.83680408e-09 -1.25930320e-28 -2.08335130e-10] [ 3.65162855e-09 -1.74419185e-29 -5.20920431e-10] [-3.65162855e-09 1.68249372e-30 5.20920431e-10] [ 2.32732710e-09 2.25166728e-27 9.61295833e-09] [-2.32732710e-09 -2.24790383e-27 -9.61295833e-09] [-6.52679946e-10 7.73581475e-10 3.47152066e-09] [ 6.52679946e-10 7.73581475e-10 -3.47152066e-09] [ 6.52679946e-10 -7.73581475e-10 -3.47152066e-09] [-6.52679946e-10 -7.73581475e-10 3.47152066e-09] [ 5.47545726e-10 -2.96927195e-10 -4.28403054e-09] [-5.47545726e-10 -2.96927195e-10 4.28403054e-09] [-5.47545726e-10 2.96927195e-10 4.28403054e-09] [ 5.47545726e-10 2.96927195e-10 -4.28403054e-09]] stress = [ 7.82946695e-11 4.56671573e-11 5.25853337e-11 7.43959987e-31 -1.89161177e-11 -1.72537776e-30] energy per atom = -5.003812563736377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP28_10_acehmno_2m2n2o, while relaxed is A3B4_hR14_166_acd_ch. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.