element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_63_c_a_2c Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0858', '3.8669713', '1.2789228', '0.3266434', '0.70779223', '0.93969309'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'H', 'O', 'O'] representative atom coordinates = [[0. 0.3266434 0.25 ] [0. 0. 0. ] [0. 0.70779223 0.25 ] [0. 0.93969309 0.25 ]] spacegroup = 63 cell = [[3.0858, 0, 0], [0, 11.9327, 0], [0, 0, 3.9465]] ========================================= Step Time Energy fmax BFGS: 0 18:57:06 -99.665818 7.988271 BFGS: 1 18:57:06 -102.709051 8.493215 BFGS: 2 18:57:06 -105.547411 9.046413 BFGS: 3 18:57:06 -108.373153 9.574126 BFGS: 4 18:57:07 -111.023459 9.983828 BFGS: 5 18:57:07 -113.340140 10.187733 BFGS: 6 18:57:07 -115.234150 10.143010 BFGS: 7 18:57:07 -116.709639 9.845336 BFGS: 8 18:57:07 -117.840440 9.336627 BFGS: 9 18:57:07 -118.722593 8.860667 BFGS: 10 18:57:07 -119.356680 9.835761 BFGS: 11 18:57:07 -119.861469 10.603118 BFGS: 12 18:57:07 -120.302431 11.220473 BFGS: 13 18:57:07 -120.711809 11.736240 BFGS: 14 18:57:07 -121.105219 12.183260 BFGS: 15 18:57:07 -121.490421 12.582515 BFGS: 16 18:57:07 -121.871380 12.947819 BFGS: 17 18:57:07 -122.250388 13.283719 BFGS: 18 18:57:07 -122.628584 13.605488 BFGS: 19 18:57:07 -123.006296 13.911581 BFGS: 20 18:57:07 -123.383908 14.205162 BFGS: 21 18:57:07 -123.761614 14.486990 BFGS: 22 18:57:07 -124.139534 14.763772 BFGS: 23 18:57:07 -124.516996 15.051213 BFGS: 24 18:57:07 -124.893587 15.347855 BFGS: 25 18:57:07 -125.268592 15.652906 BFGS: 26 18:57:07 -125.641334 15.966273 BFGS: 27 18:57:07 -126.011090 16.286041 BFGS: 28 18:57:07 -126.377042 16.621638 BFGS: 29 18:57:07 -126.737893 16.964767 BFGS: 30 18:57:07 -127.092593 17.313571 BFGS: 31 18:57:07 -127.440762 17.671409 BFGS: 32 18:57:07 -127.780872 18.042148 BFGS: 33 18:57:07 -128.112173 18.415750 BFGS: 34 18:57:07 -128.435554 18.786439 BFGS: 35 18:57:08 -128.752791 19.145116 BFGS: 36 18:57:08 -129.066302 19.482262 BFGS: 37 18:57:08 -129.378201 19.790703 BFGS: 38 18:57:08 -129.689855 20.063072 BFGS: 39 18:57:08 -130.001952 20.306501 BFGS: 40 18:57:08 -130.314570 20.519860 BFGS: 41 18:57:08 -130.624817 20.699634 BFGS: 42 18:57:08 -130.936776 20.841275 BFGS: 43 18:57:08 -131.250875 20.945823 BFGS: 44 18:57:08 -131.566881 21.015100 BFGS: 45 18:57:08 -131.884618 21.051221 BFGS: 46 18:57:08 -132.203980 21.056584 BFGS: 47 18:57:08 -132.524935 21.033787 BFGS: 48 18:57:08 -132.847593 20.984927 BFGS: 49 18:57:08 -133.171902 20.913389 BFGS: 50 18:57:08 -133.497960 20.821568 BFGS: 51 18:57:09 -133.825881 20.711669 BFGS: 52 18:57:09 -134.155784 20.585675 BFGS: 53 18:57:09 -134.487903 20.442988 BFGS: 54 18:57:09 -134.820860 20.294625 BFGS: 55 18:57:09 -135.156474 20.133587 BFGS: 56 18:57:09 -135.494775 19.961380 BFGS: 57 18:57:09 -135.835809 19.779238 BFGS: 58 18:57:09 -136.179628 19.588197 BFGS: 59 18:57:09 -136.526454 19.386251 BFGS: 60 18:57:09 -136.875767 19.181886 BFGS: 61 18:57:09 -137.228155 18.970349 BFGS: 62 18:57:09 -137.583678 18.752423 BFGS: 63 18:57:10 -137.942404 18.528762 BFGS: 64 18:57:10 -138.305033 18.299927 BFGS: 65 18:57:10 -138.669110 18.078116 BFGS: 66 18:57:10 -139.037181 17.851597 BFGS: 67 18:57:11 -139.408543 17.619043 BFGS: 68 18:57:11 -139.784274 17.382279 BFGS: 69 18:57:11 -140.163904 17.139599 BFGS: 70 18:57:12 -140.548030 16.895762 BFGS: 71 18:57:12 -140.936023 16.646609 BFGS: 72 18:57:12 -141.328484 16.393717 BFGS: 73 18:57:12 -141.725429 16.137756 BFGS: 74 18:57:12 -142.127624 15.877505 BFGS: 75 18:57:13 -142.534170 15.615744 BFGS: 76 18:57:13 -142.945083 15.352779 BFGS: 77 18:57:13 -143.360377 15.088924 BFGS: 78 18:57:13 -143.780070 14.824500 BFGS: 79 18:57:13 -144.204191 14.559831 BFGS: 80 18:57:13 -144.632777 14.295244 BFGS: 81 18:57:13 -145.065886 14.031064 BFGS: 82 18:57:13 -145.504098 13.767610 BFGS: 83 18:57:13 -145.944846 13.513190 BFGS: 84 18:57:13 -146.390363 13.261905 BFGS: 85 18:57:13 -146.839699 13.007647 BFGS: 86 18:57:14 -147.293449 12.753024 BFGS: 87 18:57:14 -147.751563 12.499497 BFGS: 88 18:57:14 -148.214131 12.247088 BFGS: 89 18:57:14 -148.681966 12.002431 BFGS: 90 18:57:14 -149.152339 11.759502 BFGS: 91 18:57:14 -149.627013 11.517828 BFGS: 92 18:57:14 -150.106758 11.281946 BFGS: 93 18:57:15 -150.590035 11.046473 BFGS: 94 18:57:15 -151.088754 10.817316 BFGS: 95 18:57:15 -151.622380 10.565668 BFGS: 96 18:57:15 -152.042046 10.335158 BFGS: 97 18:57:15 -152.536213 10.085365 BFGS: 98 18:57:15 -152.994851 9.841827 BFGS: 99 18:57:15 -153.440707 9.607426 BFGS: 100 18:57:16 -153.905314 9.366986 BFGS: 101 18:57:16 -154.395323 9.133480 BFGS: 102 18:57:16 -154.883753 8.906088 BFGS: 103 18:57:16 -155.397520 8.680258 BFGS: 104 18:57:16 -155.918464 8.462803 BFGS: 105 18:57:17 -156.466514 8.240918 BFGS: 106 18:57:17 -157.021773 8.024615 BFGS: 107 18:57:17 -157.604084 7.807585 BFGS: 108 18:57:17 -158.198554 7.599034 BFGS: 109 18:57:17 -158.818454 7.623220 BFGS: 110 18:57:17 -159.456178 7.692021 BFGS: 111 18:57:17 -160.118194 7.746340 BFGS: 112 18:57:18 -160.802671 7.806327 BFGS: 113 18:57:18 -161.511768 7.849207 BFGS: 114 18:57:18 -162.248966 7.897112 BFGS: 115 18:57:18 -163.011442 7.923131 BFGS: 116 18:57:18 -163.809072 7.953724 BFGS: 117 18:57:18 -164.632105 7.981356 BFGS: 118 18:57:18 -165.498380 8.270293 BFGS: 119 18:57:18 -166.392580 8.570543 BFGS: 120 18:57:18 -167.337190 8.892495 BFGS: 121 18:57:18 -168.323342 9.208004 BFGS: 122 18:57:19 -169.362130 9.535863 BFGS: 123 18:57:19 -170.449051 9.874241 BFGS: 124 18:57:19 -171.598332 10.225249 BFGS: 125 18:57:19 -172.806604 10.601882 BFGS: 126 18:57:19 -174.091424 10.978298 BFGS: 127 18:57:20 -175.443839 11.360915 BFGS: 128 18:57:20 -176.886686 11.754855 BFGS: 129 18:57:20 -178.410534 12.155132 BFGS: 130 18:57:20 -180.037438 12.563551 BFGS: 131 18:57:20 -181.756604 12.974385 BFGS: 132 18:57:21 -183.588616 13.406250 BFGS: 133 18:57:21 -185.533237 13.831103 BFGS: 134 18:57:21 -187.582604 14.239436 BFGS: 135 18:57:21 -189.699043 14.632801 BFGS: 136 18:57:21 -191.841124 15.015528 BFGS: 137 18:57:21 -193.471713 15.319896 BFGS: 138 18:57:21 -195.197394 15.579450 BFGS: 139 18:57:21 -197.123422 15.838445 BFGS: 140 18:57:21 -199.189402 16.097074 BFGS: 141 18:57:21 -201.331898 16.326085 BFGS: 142 18:57:21 -203.486793 16.522664 BFGS: 143 18:57:21 -205.582984 16.666776 BFGS: 144 18:57:22 -207.580379 16.734233 BFGS: 145 18:57:22 -209.470147 16.698497 BFGS: 146 18:57:22 -211.266570 16.521182 BFGS: 147 18:57:22 -212.999766 16.165694 BFGS: 148 18:57:22 -214.699567 15.577372 BFGS: 149 18:57:22 -216.412391 14.651970 BFGS: 150 18:57:22 -218.068872 13.265842 BFGS: 151 18:57:22 -219.377398 12.405388 BFGS: 152 18:57:23 -220.555114 12.672133 BFGS: 153 18:57:23 -221.493393 12.877700 BFGS: 154 18:57:23 -222.441246 13.075004 BFGS: 155 18:57:23 -223.210205 13.247932 BFGS: 156 18:57:23 -223.917126 13.406643 BFGS: 157 18:57:23 -224.537818 13.555048 BFGS: 158 18:57:23 -225.111454 13.691682 BFGS: 159 18:57:23 -225.662173 13.822094 BFGS: 160 18:57:24 -226.200920 13.930094 BFGS: 161 18:57:24 -226.733160 14.021918 BFGS: 162 18:57:24 -227.259938 14.096814 BFGS: 163 18:57:24 -227.781543 14.155881 BFGS: 164 18:57:24 -228.297347 14.196808 BFGS: 165 18:57:24 -228.808403 14.223238 BFGS: 166 18:57:25 -229.314512 14.233712 BFGS: 167 18:57:25 -229.816984 14.227343 BFGS: 168 18:57:25 -230.317550 14.205519 BFGS: 169 18:57:25 -230.818381 14.168543 BFGS: 170 18:57:25 -231.322283 14.114549 BFGS: 171 18:57:25 -231.833080 14.043461 BFGS: 172 18:57:26 -232.354822 13.953481 BFGS: 173 18:57:26 -232.893720 13.853226 BFGS: 174 18:57:26 -233.454940 13.730035 BFGS: 175 18:57:26 -234.050344 13.573449 BFGS: 176 18:57:26 -234.688533 13.406058 BFGS: 177 18:57:26 -235.386385 13.210588 BFGS: 178 18:57:26 -236.153643 12.953896 BFGS: 179 18:57:27 -236.988752 12.737128 BFGS: 180 18:57:27 -237.968695 12.383403 BFGS: 181 18:57:27 -238.922292 12.211315 BFGS: 182 18:57:27 -240.023104 11.972159 BFGS: 183 18:57:27 -241.358878 13.109765 BFGS: 184 18:57:27 -242.805958 14.327227 BFGS: 185 18:57:27 -244.186626 15.228686 BFGS: 186 18:57:27 -245.673438 16.133387 BFGS: 187 18:57:28 -247.062340 16.735389 BFGS: 188 18:57:28 -248.539106 17.324091 BFGS: 189 18:57:28 -249.896388 17.707993 BFGS: 190 18:57:28 -251.292725 18.080311 BFGS: 191 18:57:29 -252.585737 18.336648 BFGS: 192 18:57:29 -253.847064 18.583566 BFGS: 193 18:57:29 -255.023435 18.783319 BFGS: 194 18:57:29 -256.129811 18.973151 BFGS: 195 18:57:29 -257.161615 19.150500 BFGS: 196 18:57:30 -258.123104 19.317189 BFGS: 197 18:57:30 -259.018366 19.470397 BFGS: 198 18:57:30 -259.852638 19.606700 BFGS: 199 18:57:30 -260.631440 19.725508 BFGS: 200 18:57:31 -261.359257 19.819354 BFGS: 201 18:57:31 -262.041658 19.881810 BFGS: 202 18:57:31 -262.683200 19.909211 BFGS: 203 18:57:32 -263.287201 19.896105 BFGS: 204 18:57:32 -263.855570 19.847231 BFGS: 205 18:57:32 -264.390444 19.757751 BFGS: 206 18:57:32 -264.893097 19.623486 BFGS: 207 18:57:33 -265.364167 19.443642 BFGS: 208 18:57:33 -265.803431 19.207572 BFGS: 209 18:57:34 -266.209947 18.915718 BFGS: 210 18:57:34 -266.582431 18.563338 BFGS: 211 18:57:34 -266.919364 18.147553 BFGS: 212 18:57:34 -267.218904 17.664867 BFGS: 213 18:57:34 -267.480561 17.100980 BFGS: 214 18:57:34 -267.705558 16.439320 BFGS: 215 18:57:34 -267.899954 15.642313 BFGS: 216 18:57:34 -268.027593 15.058844 BFGS: 217 18:57:34 -268.155813 14.221529 BFGS: 218 18:57:34 -268.273850 13.723585 BFGS: 219 18:57:34 -268.484387 12.899581 BFGS: 220 18:57:35 -268.687239 12.576687 BFGS: 221 18:57:35 -268.916064 12.467052 BFGS: 222 18:57:35 -269.122046 12.509413 BFGS: 223 18:57:35 -269.326412 12.617482 BFGS: 224 18:57:35 -269.467724 12.659798 BFGS: 225 18:57:35 -269.556329 12.538873 BFGS: 226 18:57:35 -269.609819 12.248529 BFGS: 227 18:57:35 -269.648749 11.766970 BFGS: 228 18:57:35 -269.670348 11.417854 BFGS: 229 18:57:35 -269.684091 11.050580 BFGS: 230 18:57:35 -269.688510 10.932562 BFGS: 231 18:57:35 -269.713743 10.639631 BFGS: 232 18:57:36 -269.782118 10.078960 BFGS: 233 18:57:36 -269.909580 9.416893 BFGS: 234 18:57:36 -270.260227 8.200717 BFGS: 235 18:57:36 -271.032620 8.698635 BFGS: 236 18:57:36 -272.425392 8.837849 BFGS: 237 18:57:36 -273.708873 6.984207 BFGS: 238 18:57:36 -274.326708 5.436801 BFGS: 239 18:57:36 -274.775170 3.995879 BFGS: 240 18:57:36 -275.139803 2.590667 BFGS: 241 18:57:36 -275.405591 1.432818 BFGS: 242 18:57:36 -275.563579 2.632087 BFGS: 243 18:57:36 -275.589230 3.534592 BFGS: 244 18:57:36 -275.591087 3.345861 BFGS: 245 18:57:36 -275.591801 3.257743 BFGS: 246 18:57:36 -275.592166 3.167127 BFGS: 247 18:57:36 -275.592193 3.162750 BFGS: 248 18:57:36 -275.592217 3.165337 BFGS: 249 18:57:36 -275.592222 3.165904 BFGS: 250 18:57:37 -275.592242 3.169554 BFGS: 251 18:57:37 -275.592267 3.171361 BFGS: 252 18:57:37 -275.592359 3.175808 BFGS: 253 18:57:37 -275.592573 3.180986 BFGS: 254 18:57:37 -275.593160 3.188280 BFGS: 255 18:57:37 -275.594663 3.195271 BFGS: 256 18:57:37 -275.598594 3.195497 BFGS: 257 18:57:37 -275.608636 3.167479 BFGS: 258 18:57:37 -275.633643 3.058381 BFGS: 259 18:57:37 -275.692480 2.763088 BFGS: 260 18:57:37 -275.806869 3.045201 BFGS: 261 18:57:37 -275.968367 3.007099 BFGS: 262 18:57:37 -276.150103 2.147528 BFGS: 263 18:57:37 -276.239910 0.629890 BFGS: 264 18:57:37 -276.247658 0.104381 BFGS: 265 18:57:37 -276.247970 0.021612 BFGS: 266 18:57:37 -276.247984 0.006620 BFGS: 267 18:57:37 -276.247986 0.001487 BFGS: 268 18:57:38 -276.247986 0.000391 BFGS: 269 18:57:38 -276.247986 0.000069 BFGS: 270 18:57:38 -276.247986 0.000005 BFGS: 271 18:57:38 -276.247986 0.000001 BFGS: 272 18:57:38 -276.247986 0.000000 BFGS: 273 18:57:38 -276.247986 0.000000 Minimization converged after 273 steps. Maximum force component: 7.137871396782579e-10 eV/Angstrom Maximum stress component: 1.906608495089034e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.16398392e-32 3.51162228e-01 2.50000000e-01] [2.57214355e-32 6.48837772e-01 7.50000000e-01] [5.00000000e-01 8.51162228e-01 2.50000000e-01] [5.00000000e-01 1.48837772e-01 7.50000000e-01] [2.70503504e-66 1.00000000e+00 2.81318390e-17] [2.70503504e-66 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.81318390e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.30948146e-01 2.50000000e-01] [1.11304621e-37 3.69051854e-01 7.50000000e-01] [5.00000000e-01 1.30948146e-01 2.50000000e-01] [5.00000000e-01 8.69051854e-01 7.50000000e-01] [2.74074429e-36 6.29434686e-02 2.50000000e-01] [0.00000000e+00 9.37056531e-01 7.50000000e-01] [5.00000000e-01 5.62943469e-01 2.50000000e-01] [5.00000000e-01 4.37056531e-01 7.50000000e-01]] cellpar = Cell([[2.4133524041987258, -2.4988005332034523e-36, 0.0], [4.469824704495186e-35, 6.78041714620952, 0.0], [0.0, 0.0, 3.620256899338108]]) forces = [[ 2.37974920e-31 7.13787140e-10 -2.28470331e-29] [-1.18987460e-31 -7.13787140e-10 2.28470331e-29] [ 4.70546770e-45 7.13787140e-10 0.00000000e+00] [-4.70546770e-45 -7.13787140e-10 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 0.00000000e+00] [ 9.51899681e-31 -2.00199848e-10 2.28470331e-29] [ 1.31976869e-45 2.00199848e-10 -2.28470331e-29] [ 9.51899681e-31 -2.00199848e-10 1.14235165e-29] [-4.75949841e-31 2.00199848e-10 -1.14235165e-29] [-9.51899681e-31 -2.00096436e-10 0.00000000e+00] [ 4.75949841e-31 2.00096436e-10 -1.07095468e-30] [-9.51899681e-31 -2.00096436e-10 0.00000000e+00] [ 1.31908697e-45 2.00096436e-10 2.14190935e-30]] stress = [1.23060566e-10 1.90660850e-10 7.35248143e-12 0.00000000e+00 0.00000000e+00 9.11001575e-45] energy per atom = -17.265499140214036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0