element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oP16_59_e_e_2e Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4327', '4.4647362', '0.90034084', '0.12532699', '0.89160732', '0.91948303', '0.57399695', '0.85398728', '0.55326005', '0.0042997695', '0.081902709'] 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. 0.87532699 0.89160732] [0. 0.66948303 0.57399695] [0. 0.60398728 0.55326005] [0. 0.75429977 0.08190271]] spacegroup = 59 cell = [[3.4327, 0, 0], [0, 15.3261, 0], [0, 0, 3.0906]] ========================================= Step Time Energy fmax BFGS: 0 19:55:21 -89.370458 11.062799 BFGS: 1 19:55:22 -88.010487 40.331791 BFGS: 2 19:55:22 -91.938418 18.602774 BFGS: 3 19:55:22 -93.642153 15.045067 BFGS: 4 19:55:22 -95.229905 12.840060 BFGS: 5 19:55:23 -96.797328 11.014026 BFGS: 6 19:55:23 -98.382096 10.755889 BFGS: 7 19:55:23 -100.007082 10.916619 BFGS: 8 19:55:23 -101.640364 11.049188 BFGS: 9 19:55:24 -102.953860 11.132861 BFGS: 10 19:55:24 -104.132716 11.212855 BFGS: 11 19:55:24 -105.215210 11.279394 BFGS: 12 19:55:24 -106.237248 11.358246 BFGS: 13 19:55:24 -107.219278 11.424953 BFGS: 14 19:55:25 -108.175417 11.493143 BFGS: 15 19:55:25 -109.115525 11.560389 BFGS: 16 19:55:25 -110.048139 11.622651 BFGS: 17 19:55:25 -111.096649 11.585161 BFGS: 18 19:55:26 -112.123681 11.599057 BFGS: 19 19:55:26 -113.140133 11.586274 BFGS: 20 19:55:26 -114.140627 11.579811 BFGS: 21 19:55:27 -115.145440 11.584212 BFGS: 22 19:55:27 -116.170976 11.604819 BFGS: 23 19:55:27 -117.208692 11.630734 BFGS: 24 19:55:28 -118.214653 11.622033 BFGS: 25 19:55:28 -119.043042 11.760135 BFGS: 26 19:55:28 -119.883870 11.875176 BFGS: 27 19:55:29 -120.720231 11.990666 BFGS: 28 19:55:29 -121.557102 12.098951 BFGS: 29 19:55:30 -122.392673 12.207928 BFGS: 30 19:55:30 -123.234990 12.309625 BFGS: 31 19:55:31 -124.079323 12.412433 BFGS: 32 19:55:31 -124.931531 12.517493 BFGS: 33 19:55:31 -125.798641 12.617490 BFGS: 34 19:55:32 -126.672157 12.723668 BFGS: 35 19:55:32 -127.559938 12.822518 BFGS: 36 19:55:32 -128.458120 12.942172 BFGS: 37 19:55:33 -129.382223 13.036192 BFGS: 38 19:55:33 -130.313236 13.133801 BFGS: 39 19:55:33 -131.261954 13.230710 BFGS: 40 19:55:33 -132.225240 13.331413 BFGS: 41 19:55:33 -133.212323 13.426318 BFGS: 42 19:55:33 -134.219625 13.519563 BFGS: 43 19:55:33 -135.250146 13.610037 BFGS: 44 19:55:34 -136.306643 13.696112 BFGS: 45 19:55:34 -137.391944 13.775860 BFGS: 46 19:55:34 -138.505609 13.854165 BFGS: 47 19:55:34 -139.648910 13.929393 BFGS: 48 19:55:34 -140.831775 14.000539 BFGS: 49 19:55:34 -142.055181 14.071247 BFGS: 50 19:55:34 -143.326246 14.137756 BFGS: 51 19:55:34 -144.636906 14.195885 BFGS: 52 19:55:35 -145.980379 14.253306 BFGS: 53 19:55:35 -147.316878 14.303149 BFGS: 54 19:55:35 -148.654232 14.349187 BFGS: 55 19:55:35 -149.979363 14.392658 BFGS: 56 19:55:36 -151.284645 14.447429 BFGS: 57 19:55:36 -152.494907 14.304114 BFGS: 58 19:55:37 -153.651473 14.064550 BFGS: 59 19:55:37 -154.686444 13.707128 BFGS: 60 19:55:37 -155.974492 13.429106 BFGS: 61 19:55:37 -157.702158 13.362315 BFGS: 62 19:55:38 -159.452337 13.402267 BFGS: 63 19:55:38 -161.197337 13.463827 BFGS: 64 19:55:38 -162.883074 13.524078 BFGS: 65 19:55:38 -164.492137 13.575153 BFGS: 66 19:55:39 -166.040551 13.598379 BFGS: 67 19:55:39 -167.527723 13.596901 BFGS: 68 19:55:39 -168.955174 13.579843 BFGS: 69 19:55:40 -170.328969 13.548324 BFGS: 70 19:55:40 -171.661561 13.495831 BFGS: 71 19:55:40 -172.938687 13.423999 BFGS: 72 19:55:41 -174.154400 13.342973 BFGS: 73 19:55:41 -175.304806 13.252706 BFGS: 74 19:55:42 -176.435940 13.163313 BFGS: 75 19:55:42 -177.820741 13.007536 BFGS: 76 19:55:42 -179.353476 12.822069 BFGS: 77 19:55:43 -180.873298 12.583473 BFGS: 78 19:55:43 -182.387352 12.308217 BFGS: 79 19:55:43 -183.898987 11.978536 BFGS: 80 19:55:44 -185.414570 11.592485 BFGS: 81 19:55:44 -186.918088 11.544035 BFGS: 82 19:55:45 -188.417580 11.972637 BFGS: 83 19:55:45 -189.884433 12.340233 BFGS: 84 19:55:45 -191.329115 12.845182 BFGS: 85 19:55:46 -192.754481 13.122281 BFGS: 86 19:55:46 -194.169672 13.829097 BFGS: 87 19:55:46 -195.715172 13.881665 BFGS: 88 19:55:47 -197.103748 14.548988 BFGS: 89 19:55:47 -198.373852 14.723970 BFGS: 90 19:55:47 -199.824458 15.231222 BFGS: 91 19:55:48 -201.321662 15.579578 BFGS: 92 19:55:48 -202.867837 15.776926 BFGS: 93 19:55:49 -204.570441 15.640708 BFGS: 94 19:55:49 -206.603589 14.824809 BFGS: 95 19:55:49 -208.613044 13.479650 BFGS: 96 19:55:50 -210.467703 13.366353 BFGS: 97 19:55:50 -211.659775 13.768234 BFGS: 98 19:55:50 -212.579119 14.149524 BFGS: 99 19:55:51 -213.374200 14.497985 BFGS: 100 19:55:51 -214.136435 14.670404 BFGS: 101 19:55:51 -214.854552 15.023879 BFGS: 102 19:55:52 -215.570374 15.062935 BFGS: 103 19:55:52 -216.275283 15.315196 BFGS: 104 19:55:52 -216.958826 15.332106 BFGS: 105 19:55:53 -217.653534 15.472740 BFGS: 106 19:55:53 -218.321528 15.390517 BFGS: 107 19:55:53 -219.013501 15.447172 BFGS: 108 19:55:54 -219.691983 15.280942 BFGS: 109 19:55:54 -220.402309 15.222335 BFGS: 110 19:55:55 -221.121865 14.982351 BFGS: 111 19:55:55 -221.880688 14.804936 BFGS: 112 19:55:55 -222.664875 14.464327 BFGS: 113 19:55:56 -223.500908 14.148376 BFGS: 114 19:55:56 -224.368886 13.671897 BFGS: 115 19:55:56 -225.278065 13.141687 BFGS: 116 19:55:57 -226.203830 12.389303 BFGS: 117 19:55:57 -227.171699 11.473290 BFGS: 118 19:55:57 -228.188579 10.086080 BFGS: 119 19:55:58 -229.383951 11.427126 BFGS: 120 19:55:58 -230.736732 13.968416 BFGS: 121 19:55:58 -232.021127 14.487046 BFGS: 122 19:55:59 -233.126099 14.697215 BFGS: 123 19:55:59 -234.005473 14.623783 BFGS: 124 19:56:00 -234.746880 14.330804 BFGS: 125 19:56:00 -235.389544 13.881850 BFGS: 126 19:56:00 -235.965598 13.325461 BFGS: 127 19:56:01 -236.498581 12.727688 BFGS: 128 19:56:01 -237.006091 12.120159 BFGS: 129 19:56:01 -237.498326 11.522370 BFGS: 130 19:56:02 -237.980111 10.932808 BFGS: 131 19:56:02 -238.452190 10.352302 BFGS: 132 19:56:03 -238.912984 9.757438 BFGS: 133 19:56:03 -239.359283 9.130095 BFGS: 134 19:56:04 -239.788260 8.460020 BFGS: 135 19:56:04 -240.197882 7.737281 BFGS: 136 19:56:04 -240.587692 7.557060 BFGS: 137 19:56:04 -240.959067 7.802047 BFGS: 138 19:56:04 -241.313617 7.976625 BFGS: 139 19:56:04 -241.659348 8.026409 BFGS: 140 19:56:04 -241.992554 8.036469 BFGS: 141 19:56:04 -242.329634 7.827729 BFGS: 142 19:56:04 -242.656270 7.627059 BFGS: 143 19:56:05 -243.015612 7.179987 BFGS: 144 19:56:05 -243.382962 6.695051 BFGS: 145 19:56:05 -243.782240 7.366905 BFGS: 146 19:56:05 -244.207902 7.966738 BFGS: 147 19:56:05 -244.687324 8.819499 BFGS: 148 19:56:05 -245.105445 9.304634 BFGS: 149 19:56:05 -245.479590 10.192651 BFGS: 150 19:56:05 -245.841965 10.679340 BFGS: 151 19:56:05 -246.208409 11.492964 BFGS: 152 19:56:05 -246.603586 12.210711 BFGS: 153 19:56:05 -247.040058 13.041077 BFGS: 154 19:56:05 -247.544959 13.831903 BFGS: 155 19:56:05 -248.142856 14.598956 BFGS: 156 19:56:05 -248.909127 15.063332 BFGS: 157 19:56:05 -249.843441 15.652701 BFGS: 158 19:56:05 -250.873997 17.971461 BFGS: 159 19:56:06 -251.869334 19.600478 BFGS: 160 19:56:06 -252.453749 20.308470 BFGS: 161 19:56:06 -252.925274 20.770318 BFGS: 162 19:56:07 -253.261469 21.471241 BFGS: 163 19:56:07 -253.494874 22.359367 BFGS: 164 19:56:07 -253.624594 22.923948 BFGS: 165 19:56:08 -253.774256 23.440822 BFGS: 166 19:56:08 -253.885384 24.224485 BFGS: 167 19:56:08 -253.972571 24.533306 BFGS: 168 19:56:09 -254.060699 25.003948 BFGS: 169 19:56:09 -254.171885 25.053760 BFGS: 170 19:56:09 -254.311917 25.292645 BFGS: 171 19:56:10 -254.489049 25.322218 BFGS: 172 19:56:10 -254.702893 25.374844 BFGS: 173 19:56:10 -254.953159 25.319185 BFGS: 174 19:56:11 -255.236368 25.203009 BFGS: 175 19:56:11 -255.554798 24.964530 BFGS: 176 19:56:11 -255.909757 24.613630 BFGS: 177 19:56:11 -256.308947 24.097818 BFGS: 178 19:56:12 -256.763796 23.378755 BFGS: 179 19:56:12 -257.289597 22.432811 BFGS: 180 19:56:12 -257.932453 21.054360 BFGS: 181 19:56:13 -258.751793 19.142527 BFGS: 182 19:56:13 -259.914680 15.950821 BFGS: 183 19:56:13 -261.878462 9.742200 BFGS: 184 19:56:14 -263.093679 6.918720 BFGS: 185 19:56:14 -263.901343 6.650761 BFGS: 186 19:56:14 -264.767123 6.648407 BFGS: 187 19:56:15 -265.538495 6.540020 BFGS: 188 19:56:15 -266.326428 6.301351 BFGS: 189 19:56:15 -267.081524 5.962412 BFGS: 190 19:56:16 -267.747254 5.488719 BFGS: 191 19:56:16 -268.328974 4.831690 BFGS: 192 19:56:17 -268.807472 3.976175 BFGS: 193 19:56:17 -269.162388 2.886255 BFGS: 194 19:56:17 -269.367426 1.547986 BFGS: 195 19:56:17 -269.407881 0.772269 BFGS: 196 19:56:17 -269.410965 0.722078 BFGS: 197 19:56:18 -269.413828 0.756887 BFGS: 198 19:56:18 -269.414843 0.738721 BFGS: 199 19:56:18 -269.415840 0.694482 BFGS: 200 19:56:18 -269.416238 0.708962 BFGS: 201 19:56:18 -269.416580 0.742643 BFGS: 202 19:56:19 -269.416706 0.753330 BFGS: 203 19:56:19 -269.416811 0.761541 BFGS: 204 19:56:19 -269.416833 0.758225 BFGS: 205 19:56:19 -269.416847 0.748436 BFGS: 206 19:56:19 -269.416852 0.741747 BFGS: 207 19:56:20 -269.416856 0.730673 BFGS: 208 19:56:20 -269.416857 0.729676 BFGS: 209 19:56:20 -269.416866 0.726910 BFGS: 210 19:56:20 -269.416940 0.731154 BFGS: 211 19:56:21 -269.417222 0.739879 BFGS: 212 19:56:21 -269.417804 0.748672 BFGS: 213 19:56:21 -269.418863 0.749394 BFGS: 214 19:56:21 -269.421478 0.722606 BFGS: 215 19:56:21 -269.423738 0.666262 BFGS: 216 19:56:21 -269.424830 0.690800 BFGS: 217 19:56:22 -269.425008 0.733111 BFGS: 218 19:56:22 -269.425025 0.737726 BFGS: 219 19:56:22 -269.425033 0.739466 BFGS: 220 19:56:22 -269.425035 0.740254 BFGS: 221 19:56:22 -269.425037 0.740748 BFGS: 222 19:56:22 -269.425037 0.740961 BFGS: 223 19:56:22 -269.425037 0.741213 BFGS: 224 19:56:22 -269.425037 0.741254 BFGS: 225 19:56:22 -269.425038 0.741539 BFGS: 226 19:56:22 -269.425039 0.741856 BFGS: 227 19:56:22 -269.425044 0.742423 BFGS: 228 19:56:22 -269.425055 0.743224 BFGS: 229 19:56:23 -269.425083 0.744369 BFGS: 230 19:56:23 -269.425158 0.745736 BFGS: 231 19:56:23 -269.425354 0.746723 BFGS: 232 19:56:24 -269.425860 0.745115 BFGS: 233 19:56:24 -269.427151 0.756701 BFGS: 234 19:56:24 -269.430326 0.787116 BFGS: 235 19:56:25 -269.437500 0.788664 BFGS: 236 19:56:25 -269.449287 0.656050 BFGS: 237 19:56:26 -269.463320 0.371877 BFGS: 238 19:56:26 -269.470756 0.161315 BFGS: 239 19:56:27 -269.471889 0.040011 BFGS: 240 19:56:27 -269.471985 0.004479 BFGS: 241 19:56:28 -269.471986 0.000999 BFGS: 242 19:56:28 -269.471986 0.000279 BFGS: 243 19:56:28 -269.471986 0.000030 BFGS: 244 19:56:28 -269.471986 0.000004 BFGS: 245 19:56:29 -269.471986 0.000000 BFGS: 246 19:56:29 -269.471986 0.000000 BFGS: 247 19:56:29 -269.471986 0.000000 Minimization converged after 247 steps. Maximum force component: 7.474482234659367e-09 eV/Angstrom Maximum stress component: 7.441374899484074e-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 = [[3.97175859e-31 8.62021197e-01 5.00000000e-01] [0.00000000e+00 1.37978803e-01 5.00000000e-01] [5.00000000e-01 3.62021197e-01 5.00000000e-01] [5.00000000e-01 6.37978803e-01 5.00000000e-01] [0.00000000e+00 6.42192675e-01 1.00000000e+00] [8.90467126e-31 3.57807325e-01 1.00000000e+00] [5.00000000e-01 1.42192675e-01 2.89185190e-11] [5.00000000e-01 8.57807325e-01 2.89185204e-11] [3.66593162e-31 5.56949130e-01 1.54423141e-11] [0.00000000e+00 4.43050870e-01 1.54423141e-11] [5.00000000e-01 5.69491305e-02 1.00000000e+00] [5.00000000e-01 9.43050870e-01 1.00000000e+00] [1.80698152e-31 7.27257767e-01 1.00000000e+00] [0.00000000e+00 2.72742233e-01 1.00000000e+00] [5.00000000e-01 2.27257767e-01 5.32041078e-12] [5.00000000e-01 7.72742233e-01 5.32041078e-12]] cellpar = Cell([2.3914535374265418, 11.176692925654773, 2.402515295614059]) forces = [[ 0.00000000e+00 6.78666039e-09 -5.83951774e-09] [ 0.00000000e+00 -6.78666039e-09 -5.83951774e-09] [ 0.00000000e+00 6.78666039e-09 5.83951774e-09] [ 0.00000000e+00 -6.78666039e-09 5.83951774e-09] [ 0.00000000e+00 7.47448223e-09 1.37543903e-09] [ 0.00000000e+00 -7.47448223e-09 1.37543903e-09] [ 0.00000000e+00 7.47448223e-09 -1.37543903e-09] [ 0.00000000e+00 -7.47448223e-09 -1.37543903e-09] [ 0.00000000e+00 3.06731847e-10 -5.78612512e-09] [ 0.00000000e+00 -3.06731847e-10 -5.78612512e-09] [ 0.00000000e+00 3.06731847e-10 5.78612512e-09] [ 0.00000000e+00 -3.06731847e-10 5.78612512e-09] [ 0.00000000e+00 -5.08811368e-09 1.79055438e-09] [ 0.00000000e+00 5.08811368e-09 1.79055438e-09] [ 0.00000000e+00 -5.08811368e-09 -1.79055438e-09] [ 0.00000000e+00 5.08811368e-09 -1.79055438e-09]] stress = [-3.78572054e-10 -7.44137490e-10 -4.61672595e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.841999143394826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is ABC2_oP16_59_e_e_2e, while relaxed is ABC2_oC16_65_h_g_2g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.