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 11:11:07 -89.370458 11.0628 BFGS: 1 11:11:08 -88.010487 40.3318 BFGS: 2 11:11:08 -91.938418 18.6028 BFGS: 3 11:11:08 -93.642153 15.0451 BFGS: 4 11:11:09 -95.229905 12.8401 BFGS: 5 11:11:09 -96.797328 11.0140 BFGS: 6 11:11:09 -98.382096 10.7559 BFGS: 7 11:11:09 -100.007082 10.9166 BFGS: 8 11:11:09 -101.640364 11.0492 BFGS: 9 11:11:09 -102.953860 11.1329 BFGS: 10 11:11:09 -104.132716 11.2129 BFGS: 11 11:11:09 -105.215210 11.2794 BFGS: 12 11:11:10 -106.237248 11.3582 BFGS: 13 11:11:10 -107.219278 11.4250 BFGS: 14 11:11:10 -108.175417 11.4931 BFGS: 15 11:11:10 -109.115525 11.5604 BFGS: 16 11:11:10 -110.048139 11.6227 BFGS: 17 11:11:10 -111.096649 11.5852 BFGS: 18 11:11:10 -112.123681 11.5991 BFGS: 19 11:11:11 -113.140133 11.5863 BFGS: 20 11:11:11 -114.140627 11.5798 BFGS: 21 11:11:11 -115.145440 11.5842 BFGS: 22 11:11:11 -116.170976 11.6048 BFGS: 23 11:11:11 -117.208692 11.6307 BFGS: 24 11:11:12 -118.214653 11.6220 BFGS: 25 11:11:12 -119.043042 11.7601 BFGS: 26 11:11:12 -119.883870 11.8752 BFGS: 27 11:11:12 -120.720231 11.9907 BFGS: 28 11:11:12 -121.557102 12.0990 BFGS: 29 11:11:12 -122.392673 12.2079 BFGS: 30 11:11:12 -123.234990 12.3096 BFGS: 31 11:11:13 -124.079323 12.4124 BFGS: 32 11:11:13 -124.931531 12.5175 BFGS: 33 11:11:13 -125.798641 12.6175 BFGS: 34 11:11:13 -126.672157 12.7237 BFGS: 35 11:11:13 -127.559938 12.8225 BFGS: 36 11:11:14 -128.458120 12.9422 BFGS: 37 11:11:14 -129.382223 13.0362 BFGS: 38 11:11:14 -130.313236 13.1338 BFGS: 39 11:11:14 -131.261954 13.2307 BFGS: 40 11:11:14 -132.225240 13.3314 BFGS: 41 11:11:14 -133.212323 13.4263 BFGS: 42 11:11:15 -134.219625 13.5196 BFGS: 43 11:11:15 -135.250146 13.6100 BFGS: 44 11:11:15 -136.306643 13.6961 BFGS: 45 11:11:15 -137.391944 13.7759 BFGS: 46 11:11:15 -138.505609 13.8542 BFGS: 47 11:11:16 -139.648910 13.9294 BFGS: 48 11:11:16 -140.831775 14.0005 BFGS: 49 11:11:16 -142.055181 14.0712 BFGS: 50 11:11:16 -143.326246 14.1378 BFGS: 51 11:11:16 -144.636906 14.1959 BFGS: 52 11:11:17 -145.980379 14.2533 BFGS: 53 11:11:17 -147.316878 14.3031 BFGS: 54 11:11:17 -148.654232 14.3492 BFGS: 55 11:11:18 -149.979363 14.3927 BFGS: 56 11:11:18 -151.284645 14.4474 BFGS: 57 11:11:18 -152.494907 14.3041 BFGS: 58 11:11:18 -153.651473 14.0645 BFGS: 59 11:11:18 -154.686444 13.7071 BFGS: 60 11:11:18 -155.974492 13.4291 BFGS: 61 11:11:19 -157.702158 13.3623 BFGS: 62 11:11:19 -159.452337 13.4023 BFGS: 63 11:11:19 -161.197337 13.4638 BFGS: 64 11:11:19 -162.883073 13.5241 BFGS: 65 11:11:20 -164.492137 13.5752 BFGS: 66 11:11:20 -166.040551 13.5984 BFGS: 67 11:11:20 -167.527722 13.5969 BFGS: 68 11:11:20 -168.955174 13.5798 BFGS: 69 11:11:20 -170.328969 13.5483 BFGS: 70 11:11:20 -171.661561 13.4958 BFGS: 71 11:11:20 -172.938686 13.4240 BFGS: 72 11:11:20 -174.154400 13.3430 BFGS: 73 11:11:21 -175.304805 13.2527 BFGS: 74 11:11:21 -176.435939 13.1633 BFGS: 75 11:11:21 -177.820741 13.0075 BFGS: 76 11:11:21 -179.353475 12.8221 BFGS: 77 11:11:21 -180.873297 12.5835 BFGS: 78 11:11:22 -182.387350 12.3082 BFGS: 79 11:11:22 -183.898985 11.9785 BFGS: 80 11:11:22 -185.414567 11.5925 BFGS: 81 11:11:23 -186.918084 11.5440 BFGS: 82 11:11:23 -188.417576 11.9726 BFGS: 83 11:11:23 -189.884428 12.3402 BFGS: 84 11:11:24 -191.329109 12.8452 BFGS: 85 11:11:24 -192.754474 13.1223 BFGS: 86 11:11:24 -194.169663 13.8291 BFGS: 87 11:11:24 -195.715163 13.8817 BFGS: 88 11:11:25 -197.103736 14.5490 BFGS: 89 11:11:25 -198.373838 14.7240 BFGS: 90 11:11:25 -199.824445 15.2312 BFGS: 91 11:11:25 -201.321647 15.5796 BFGS: 92 11:11:26 -202.867819 15.7769 BFGS: 93 11:11:26 -204.570419 15.6407 BFGS: 94 11:11:26 -206.603557 14.8248 BFGS: 95 11:11:27 -208.613016 13.4796 BFGS: 96 11:11:27 -210.467679 13.3664 BFGS: 97 11:11:27 -211.659756 13.7682 BFGS: 98 11:11:27 -212.579104 14.1495 BFGS: 99 11:11:27 -213.374187 14.4980 BFGS: 100 11:11:28 -214.136423 14.6704 BFGS: 101 11:11:28 -214.854540 15.0239 BFGS: 102 11:11:28 -215.570362 15.0629 BFGS: 103 11:11:28 -216.275272 15.3152 BFGS: 104 11:11:28 -216.958815 15.3321 BFGS: 105 11:11:28 -217.653524 15.4727 BFGS: 106 11:11:28 -218.321518 15.3905 BFGS: 107 11:11:29 -219.013492 15.4472 BFGS: 108 11:11:29 -219.691975 15.2809 BFGS: 109 11:11:29 -220.402303 15.2223 BFGS: 110 11:11:29 -221.121860 14.9823 BFGS: 111 11:11:29 -221.880685 14.8049 BFGS: 112 11:11:30 -222.664872 14.4643 BFGS: 113 11:11:30 -223.500904 14.1484 BFGS: 114 11:11:30 -224.368881 13.6719 BFGS: 115 11:11:30 -225.278059 13.1417 BFGS: 116 11:11:31 -226.203823 12.3893 BFGS: 117 11:11:31 -227.171693 11.4732 BFGS: 118 11:11:31 -228.188577 10.0860 BFGS: 119 11:11:31 -229.383952 11.4273 BFGS: 120 11:11:32 -230.736741 13.9686 BFGS: 121 11:11:32 -232.021106 14.4871 BFGS: 122 11:11:32 -233.126059 14.6973 BFGS: 123 11:11:33 -234.005429 14.6238 BFGS: 124 11:11:33 -234.746836 14.3308 BFGS: 125 11:11:33 -235.389501 13.8819 BFGS: 126 11:11:34 -235.965555 13.3255 BFGS: 127 11:11:34 -236.498538 12.7278 BFGS: 128 11:11:34 -237.006048 12.1202 BFGS: 129 11:11:34 -237.498284 11.5225 BFGS: 130 11:11:34 -237.980069 10.9329 BFGS: 131 11:11:35 -238.452148 10.3524 BFGS: 132 11:11:35 -238.912943 9.7576 BFGS: 133 11:11:35 -239.359243 9.1302 BFGS: 134 11:11:35 -239.788221 8.4602 BFGS: 135 11:11:36 -240.197845 7.7374 BFGS: 136 11:11:36 -240.587657 7.5572 BFGS: 137 11:11:36 -240.959035 7.8022 BFGS: 138 11:11:37 -241.313589 7.9768 BFGS: 139 11:11:37 -241.659324 8.0265 BFGS: 140 11:11:38 -241.992535 8.0366 BFGS: 141 11:11:38 -242.329620 7.8279 BFGS: 142 11:11:38 -242.656267 7.6272 BFGS: 143 11:11:39 -243.015623 7.1801 BFGS: 144 11:11:39 -243.382994 6.6951 BFGS: 145 11:11:39 -243.782296 7.3670 BFGS: 146 11:11:39 -244.207991 7.9669 BFGS: 147 11:11:40 -244.687457 8.8197 BFGS: 148 11:11:40 -245.105557 9.3048 BFGS: 149 11:11:40 -245.479692 10.1928 BFGS: 150 11:11:41 -245.842065 10.6796 BFGS: 151 11:11:41 -246.208511 11.4932 BFGS: 152 11:11:41 -246.603696 12.2110 BFGS: 153 11:11:42 -247.040182 13.0414 BFGS: 154 11:11:42 -247.545113 13.8323 BFGS: 155 11:11:42 -248.143059 14.5993 BFGS: 156 11:11:43 -248.909410 15.0635 BFGS: 157 11:11:43 -249.843810 15.6534 BFGS: 158 11:11:43 -250.874316 17.9719 BFGS: 159 11:11:44 -251.869493 19.6007 BFGS: 160 11:11:44 -252.453889 20.3085 BFGS: 161 11:11:45 -252.925400 20.7705 BFGS: 162 11:11:45 -253.261575 21.4714 BFGS: 163 11:11:45 -253.494970 22.3596 BFGS: 164 11:11:45 -253.624671 22.9242 BFGS: 165 11:11:46 -253.774370 23.4409 BFGS: 166 11:11:46 -253.885552 24.2245 BFGS: 167 11:11:46 -253.972808 24.5334 BFGS: 168 11:11:47 -254.060996 25.0040 BFGS: 169 11:11:47 -254.172216 25.0543 BFGS: 170 11:11:48 -254.312249 25.2932 BFGS: 171 11:11:48 -254.489333 25.3231 BFGS: 172 11:11:48 -254.703091 25.3759 BFGS: 173 11:11:49 -254.953234 25.3204 BFGS: 174 11:11:49 -255.236292 25.2043 BFGS: 175 11:11:49 -255.554543 24.9660 BFGS: 176 11:11:49 -255.909296 24.6152 BFGS: 177 11:11:50 -256.308248 24.0995 BFGS: 178 11:11:50 -256.762818 23.3806 BFGS: 179 11:11:51 -257.288282 22.4349 BFGS: 180 11:11:51 -257.930689 21.0571 BFGS: 181 11:11:52 -258.749369 19.1465 BFGS: 182 11:11:52 -259.911067 15.9580 BFGS: 183 11:11:52 -261.871455 9.7652 BFGS: 184 11:11:52 -263.089342 6.9183 BFGS: 185 11:11:52 -263.897435 6.6485 BFGS: 186 11:11:53 -264.763269 6.6464 BFGS: 187 11:11:53 -265.534637 6.5381 BFGS: 188 11:11:53 -266.322425 6.3001 BFGS: 189 11:11:54 -267.077897 5.9620 BFGS: 190 11:11:54 -267.744006 5.4895 BFGS: 191 11:11:54 -268.326164 4.8340 BFGS: 192 11:11:55 -268.805215 3.9804 BFGS: 193 11:11:55 -269.160841 2.8926 BFGS: 194 11:11:55 -269.366769 1.5563 BFGS: 195 11:11:55 -269.407900 0.7743 BFGS: 196 11:11:56 -269.410950 0.7214 BFGS: 197 11:11:56 -269.413854 0.7536 BFGS: 198 11:11:57 -269.414851 0.7346 BFGS: 199 11:11:57 -269.415847 0.6954 BFGS: 200 11:11:57 -269.416235 0.7100 BFGS: 201 11:11:58 -269.416573 0.7440 BFGS: 202 11:11:58 -269.416694 0.7540 BFGS: 203 11:11:59 -269.416795 0.7608 BFGS: 204 11:11:59 -269.416815 0.7572 BFGS: 205 11:11:59 -269.416828 0.7475 BFGS: 206 11:11:59 -269.416833 0.7408 BFGS: 207 11:12:00 -269.416836 0.7305 BFGS: 208 11:12:00 -269.416837 0.7299 BFGS: 209 11:12:00 -269.416850 0.7272 BFGS: 210 11:12:01 -269.417045 0.7304 BFGS: 211 11:12:01 -269.417371 0.7347 BFGS: 212 11:12:01 -269.418079 0.7364 BFGS: 213 11:12:02 -269.419901 0.7256 BFGS: 214 11:12:02 -269.422144 0.6897 BFGS: 215 11:12:02 -269.423773 0.6408 BFGS: 216 11:12:03 -269.424211 0.6865 BFGS: 217 11:12:03 -269.424252 0.7038 BFGS: 218 11:12:04 -269.424255 0.7043 BFGS: 219 11:12:04 -269.424256 0.7043 BFGS: 220 11:12:04 -269.424256 0.7043 BFGS: 221 11:12:05 -269.424258 0.7026 BFGS: 222 11:12:05 -269.424262 0.7008 BFGS: 223 11:12:05 -269.424275 0.6973 BFGS: 224 11:12:05 -269.424305 0.6917 BFGS: 225 11:12:06 -269.424388 0.6820 BFGS: 226 11:12:06 -269.424602 0.6654 BFGS: 227 11:12:06 -269.425156 0.6826 BFGS: 228 11:12:07 -269.426567 0.7025 BFGS: 229 11:12:07 -269.430006 0.7112 BFGS: 230 11:12:07 -269.437561 0.6689 BFGS: 231 11:12:07 -269.450439 0.5206 BFGS: 232 11:12:07 -269.463994 0.2734 BFGS: 233 11:12:08 -269.470833 0.1459 BFGS: 234 11:12:08 -269.471922 0.0388 BFGS: 235 11:12:08 -269.471985 0.0032 BFGS: 236 11:12:08 -269.471986 0.0008 BFGS: 237 11:12:09 -269.471986 0.0002 BFGS: 238 11:12:09 -269.471986 0.0000 BFGS: 239 11:12:09 -269.471986 0.0000 BFGS: 240 11:12:09 -269.471986 0.0000 BFGS: 241 11:12:10 -269.471986 0.0000 Minimization converged after 241 steps. Maximum force component: 1.165576712955325e-08 eV/Angstrom Maximum stress component: 2.9366913620844786e-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 = [[2.95808817e-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] [4.61290882e-31 3.57807325e-01 1.00000000e+00] [5.00000000e-01 1.42192675e-01 8.91632640e-11] [5.00000000e-01 8.57807325e-01 8.91632986e-11] [0.00000000e+00 5.56949130e-01 3.41895401e-11] [3.16182138e-31 4.43050870e-01 3.41895401e-11] [5.00000000e-01 5.69491305e-02 1.00000000e+00] [5.00000000e-01 9.43050870e-01 1.00000000e+00] [3.62637837e-31 7.27257767e-01 6.59819102e-12] [0.00000000e+00 2.72742233e-01 6.59819246e-12] [5.00000000e-01 2.27257767e-01 1.00000000e+00] [5.00000000e-01 7.72742233e-01 1.00000000e+00]] cellpar = Cell([2.391453537402109, 11.176692925859196, 2.402515295621229]) forces = [[ 0.00000000e+00 7.42614244e-09 -9.91500923e-10] [ 0.00000000e+00 -7.42614244e-09 -9.91500923e-10] [ 4.71631051e-31 7.42614244e-09 9.91500923e-10] [-4.71631051e-31 -7.42614244e-09 9.91500923e-10] [ 1.17907763e-31 1.16557671e-08 6.37359820e-09] [-1.17907763e-31 -1.16557671e-08 6.37359820e-09] [-1.17907763e-31 1.16557671e-08 -6.37359820e-09] [ 2.35815525e-31 -1.16557671e-08 -6.37359820e-09] [ 2.35815525e-31 3.17365341e-09 -8.47505522e-09] [-2.35815525e-31 -3.17365341e-09 -8.47505522e-09] [ 0.00000000e+00 3.17365341e-09 8.47505522e-09] [ 0.00000000e+00 -3.17365341e-09 8.47505522e-09] [ 0.00000000e+00 2.33538813e-09 4.20356440e-10] [ 0.00000000e+00 -2.33538813e-09 4.20356440e-10] [ 0.00000000e+00 2.33538813e-09 -4.20356440e-10] [ 0.00000000e+00 -2.33538813e-09 -4.20356440e-10]] stress = [-2.03705169e-10 -1.79508107e-10 2.93669136e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.841999143394837 =============================================== 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.