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 11:11:08 -99.665818 7.9883 BFGS: 1 11:11:08 -102.709051 8.4932 BFGS: 2 11:11:08 -105.547411 9.0464 BFGS: 3 11:11:09 -108.373153 9.5741 BFGS: 4 11:11:09 -111.023459 9.9838 BFGS: 5 11:11:09 -113.340140 10.1877 BFGS: 6 11:11:09 -115.234150 10.1430 BFGS: 7 11:11:10 -116.709639 9.8453 BFGS: 8 11:11:10 -117.840440 9.3366 BFGS: 9 11:11:10 -118.722593 8.8607 BFGS: 10 11:11:10 -119.356680 9.8358 BFGS: 11 11:11:10 -119.861469 10.6031 BFGS: 12 11:11:11 -120.302431 11.2205 BFGS: 13 11:11:11 -120.711809 11.7362 BFGS: 14 11:11:11 -121.105219 12.1833 BFGS: 15 11:11:11 -121.490421 12.5825 BFGS: 16 11:11:11 -121.871380 12.9478 BFGS: 17 11:11:11 -122.250388 13.2837 BFGS: 18 11:11:11 -122.628584 13.6055 BFGS: 19 11:11:12 -123.006296 13.9116 BFGS: 20 11:11:12 -123.383908 14.2052 BFGS: 21 11:11:12 -123.761614 14.4870 BFGS: 22 11:11:12 -124.139534 14.7638 BFGS: 23 11:11:12 -124.516996 15.0512 BFGS: 24 11:11:12 -124.893587 15.3479 BFGS: 25 11:11:13 -125.268592 15.6529 BFGS: 26 11:11:13 -125.641334 15.9663 BFGS: 27 11:11:13 -126.011090 16.2860 BFGS: 28 11:11:13 -126.377042 16.6216 BFGS: 29 11:11:13 -126.737893 16.9648 BFGS: 30 11:11:14 -127.092593 17.3136 BFGS: 31 11:11:14 -127.440762 17.6714 BFGS: 32 11:11:14 -127.780872 18.0421 BFGS: 33 11:11:14 -128.112173 18.4157 BFGS: 34 11:11:15 -128.435554 18.7864 BFGS: 35 11:11:15 -128.752791 19.1451 BFGS: 36 11:11:15 -129.066302 19.4823 BFGS: 37 11:11:15 -129.378201 19.7907 BFGS: 38 11:11:16 -129.689855 20.0631 BFGS: 39 11:11:16 -130.001952 20.3065 BFGS: 40 11:11:16 -130.314570 20.5199 BFGS: 41 11:11:16 -130.624817 20.6996 BFGS: 42 11:11:17 -130.936776 20.8413 BFGS: 43 11:11:17 -131.250875 20.9458 BFGS: 44 11:11:17 -131.566881 21.0151 BFGS: 45 11:11:17 -131.884618 21.0512 BFGS: 46 11:11:18 -132.203980 21.0566 BFGS: 47 11:11:18 -132.524935 21.0338 BFGS: 48 11:11:18 -132.847593 20.9849 BFGS: 49 11:11:18 -133.171902 20.9134 BFGS: 50 11:11:18 -133.497960 20.8216 BFGS: 51 11:11:19 -133.825881 20.7117 BFGS: 52 11:11:19 -134.155784 20.5857 BFGS: 53 11:11:19 -134.487903 20.4430 BFGS: 54 11:11:19 -134.820860 20.2946 BFGS: 55 11:11:20 -135.156474 20.1336 BFGS: 56 11:11:20 -135.494775 19.9614 BFGS: 57 11:11:20 -135.835809 19.7792 BFGS: 58 11:11:20 -136.179628 19.5882 BFGS: 59 11:11:21 -136.526454 19.3863 BFGS: 60 11:11:21 -136.875767 19.1819 BFGS: 61 11:11:21 -137.228155 18.9703 BFGS: 62 11:11:21 -137.583678 18.7524 BFGS: 63 11:11:22 -137.942404 18.5288 BFGS: 64 11:11:22 -138.305033 18.2999 BFGS: 65 11:11:22 -138.669110 18.0781 BFGS: 66 11:11:22 -139.037181 17.8516 BFGS: 67 11:11:22 -139.408543 17.6190 BFGS: 68 11:11:22 -139.784274 17.3823 BFGS: 69 11:11:23 -140.163904 17.1396 BFGS: 70 11:11:23 -140.548030 16.8958 BFGS: 71 11:11:23 -140.936023 16.6466 BFGS: 72 11:11:23 -141.328484 16.3937 BFGS: 73 11:11:23 -141.725429 16.1378 BFGS: 74 11:11:23 -142.127624 15.8775 BFGS: 75 11:11:24 -142.534170 15.6157 BFGS: 76 11:11:24 -142.945083 15.3528 BFGS: 77 11:11:24 -143.360377 15.0889 BFGS: 78 11:11:24 -143.780070 14.8245 BFGS: 79 11:11:24 -144.204191 14.5598 BFGS: 80 11:11:25 -144.632777 14.2952 BFGS: 81 11:11:25 -145.065886 14.0311 BFGS: 82 11:11:25 -145.504098 13.7676 BFGS: 83 11:11:25 -145.944846 13.5132 BFGS: 84 11:11:26 -146.390363 13.2619 BFGS: 85 11:11:26 -146.839699 13.0076 BFGS: 86 11:11:26 -147.293449 12.7530 BFGS: 87 11:11:26 -147.751563 12.4995 BFGS: 88 11:11:27 -148.214131 12.2471 BFGS: 89 11:11:27 -148.681966 12.0024 BFGS: 90 11:11:27 -149.152339 11.7595 BFGS: 91 11:11:27 -149.627013 11.5178 BFGS: 92 11:11:27 -150.106758 11.2819 BFGS: 93 11:11:28 -150.590035 11.0465 BFGS: 94 11:11:28 -151.088754 10.8173 BFGS: 95 11:11:28 -151.622380 10.5657 BFGS: 96 11:11:28 -152.042046 10.3352 BFGS: 97 11:11:29 -152.536213 10.0854 BFGS: 98 11:11:29 -152.994852 9.8418 BFGS: 99 11:11:29 -153.440708 9.6074 BFGS: 100 11:11:29 -153.905315 9.3670 BFGS: 101 11:11:30 -154.395323 9.1335 BFGS: 102 11:11:30 -154.883754 8.9061 BFGS: 103 11:11:30 -155.397520 8.6803 BFGS: 104 11:11:31 -155.918464 8.4628 BFGS: 105 11:11:31 -156.466514 8.2409 BFGS: 106 11:11:31 -157.021773 8.0246 BFGS: 107 11:11:31 -157.604084 7.8076 BFGS: 108 11:11:32 -158.198554 7.5990 BFGS: 109 11:11:32 -158.818454 7.6232 BFGS: 110 11:11:32 -159.456178 7.6920 BFGS: 111 11:11:32 -160.118195 7.7463 BFGS: 112 11:11:33 -160.802672 7.8063 BFGS: 113 11:11:33 -161.511768 7.8492 BFGS: 114 11:11:33 -162.248966 7.8971 BFGS: 115 11:11:34 -163.011443 7.9231 BFGS: 116 11:11:34 -163.809072 7.9537 BFGS: 117 11:11:34 -164.632106 7.9814 BFGS: 118 11:11:34 -165.498381 8.2703 BFGS: 119 11:11:34 -166.392580 8.5705 BFGS: 120 11:11:34 -167.337191 8.8925 BFGS: 121 11:11:35 -168.323342 9.2080 BFGS: 122 11:11:35 -169.362130 9.5359 BFGS: 123 11:11:35 -170.449051 9.8742 BFGS: 124 11:11:35 -171.598332 10.2252 BFGS: 125 11:11:36 -172.806604 10.6019 BFGS: 126 11:11:36 -174.091423 10.9783 BFGS: 127 11:11:36 -175.443838 11.3609 BFGS: 128 11:11:36 -176.886684 11.7549 BFGS: 129 11:11:36 -178.410533 12.1551 BFGS: 130 11:11:36 -180.037436 12.5636 BFGS: 131 11:11:37 -181.756602 12.9744 BFGS: 132 11:11:37 -183.588613 13.4062 BFGS: 133 11:11:37 -185.533232 13.8311 BFGS: 134 11:11:38 -187.582599 14.2394 BFGS: 135 11:11:38 -189.699037 14.6328 BFGS: 136 11:11:38 -191.841119 15.0155 BFGS: 137 11:11:39 -193.471714 15.3199 BFGS: 138 11:11:39 -195.197391 15.5794 BFGS: 139 11:11:39 -197.123410 15.8384 BFGS: 140 11:11:39 -199.189382 16.0971 BFGS: 141 11:11:39 -201.331872 16.3261 BFGS: 142 11:11:39 -203.486761 16.5227 BFGS: 143 11:11:40 -205.582949 16.6668 BFGS: 144 11:11:40 -207.580341 16.7342 BFGS: 145 11:11:40 -209.470105 16.6985 BFGS: 146 11:11:40 -211.266524 16.5212 BFGS: 147 11:11:40 -212.999713 16.1657 BFGS: 148 11:11:41 -214.699504 15.5774 BFGS: 149 11:11:41 -216.412314 14.6520 BFGS: 150 11:11:42 -218.068815 13.2658 BFGS: 151 11:11:42 -219.377347 12.4054 BFGS: 152 11:11:42 -220.555069 12.6721 BFGS: 153 11:11:43 -221.493347 12.8777 BFGS: 154 11:11:43 -222.441198 13.0750 BFGS: 155 11:11:43 -223.210157 13.2479 BFGS: 156 11:11:44 -223.917069 13.4066 BFGS: 157 11:11:44 -224.537758 13.5550 BFGS: 158 11:11:44 -225.111395 13.6917 BFGS: 159 11:11:44 -225.662117 13.8221 BFGS: 160 11:11:44 -226.200867 13.9301 BFGS: 161 11:11:45 -226.733110 14.0219 BFGS: 162 11:11:45 -227.259891 14.0968 BFGS: 163 11:11:45 -227.781498 14.1559 BFGS: 164 11:11:46 -228.297304 14.1968 BFGS: 165 11:11:46 -228.808363 14.2232 BFGS: 166 11:11:46 -229.314474 14.2337 BFGS: 167 11:11:47 -229.816949 14.2273 BFGS: 168 11:11:47 -230.317518 14.2055 BFGS: 169 11:11:47 -230.818354 14.1685 BFGS: 170 11:11:48 -231.322260 14.1145 BFGS: 171 11:11:48 -231.833062 14.0434 BFGS: 172 11:11:48 -232.354811 13.9535 BFGS: 173 11:11:49 -232.893718 13.8532 BFGS: 174 11:11:49 -233.454947 13.7300 BFGS: 175 11:11:49 -234.050363 13.5734 BFGS: 176 11:11:50 -234.688567 13.4060 BFGS: 177 11:11:50 -235.386438 13.2106 BFGS: 178 11:11:50 -236.153722 12.9539 BFGS: 179 11:11:51 -236.988837 12.7372 BFGS: 180 11:11:51 -237.968853 12.3834 BFGS: 181 11:11:52 -238.922518 12.2112 BFGS: 182 11:11:52 -240.023528 11.9719 BFGS: 183 11:11:52 -241.359615 13.1111 BFGS: 184 11:11:53 -242.806223 14.3275 BFGS: 185 11:11:53 -244.187015 15.2291 BFGS: 186 11:11:54 -245.673380 16.1330 BFGS: 187 11:11:54 -247.062229 16.7348 BFGS: 188 11:11:54 -248.538738 17.3232 BFGS: 189 11:11:55 -249.895760 17.7068 BFGS: 190 11:11:55 -251.292087 18.0791 BFGS: 191 11:11:55 -252.584973 18.3354 BFGS: 192 11:11:56 -253.846391 18.5824 BFGS: 193 11:11:56 -255.022796 18.7822 BFGS: 194 11:11:57 -256.129275 18.9721 BFGS: 195 11:11:57 -257.161182 19.1495 BFGS: 196 11:11:57 -258.122783 19.3162 BFGS: 197 11:11:58 -259.018161 19.4695 BFGS: 198 11:11:58 -259.852549 19.6058 BFGS: 199 11:11:58 -260.631466 19.7247 BFGS: 200 11:11:59 -261.359393 19.8185 BFGS: 201 11:11:59 -262.041900 19.8810 BFGS: 202 11:11:59 -262.683544 19.9085 BFGS: 203 11:12:00 -263.287645 19.8954 BFGS: 204 11:12:00 -263.856113 19.8466 BFGS: 205 11:12:00 -264.391085 19.7572 BFGS: 206 11:12:01 -264.893837 19.6230 BFGS: 207 11:12:01 -265.365007 19.4432 BFGS: 208 11:12:01 -265.804374 19.2072 BFGS: 209 11:12:02 -266.210998 18.9154 BFGS: 210 11:12:02 -266.583592 18.5631 BFGS: 211 11:12:02 -266.920638 18.1473 BFGS: 212 11:12:02 -267.220295 17.6647 BFGS: 213 11:12:03 -267.482069 17.1009 BFGS: 214 11:12:03 -267.707178 16.4393 BFGS: 215 11:12:03 -267.901699 15.6423 BFGS: 216 11:12:04 -268.029468 15.0585 BFGS: 217 11:12:04 -268.157705 14.2211 BFGS: 218 11:12:05 -268.275782 13.7229 BFGS: 219 11:12:05 -268.486307 12.8985 BFGS: 220 11:12:05 -268.689317 12.5743 BFGS: 221 11:12:05 -268.918221 12.4643 BFGS: 222 11:12:06 -269.124236 12.5070 BFGS: 223 11:12:06 -269.328646 12.6158 BFGS: 224 11:12:07 -269.470154 12.6587 BFGS: 225 11:12:07 -269.558729 12.5388 BFGS: 226 11:12:07 -269.612278 12.2481 BFGS: 227 11:12:08 -269.651125 11.7692 BFGS: 228 11:12:08 -269.672840 11.4171 BFGS: 229 11:12:08 -269.686577 11.0505 BFGS: 230 11:12:09 -269.691157 10.9279 BFGS: 231 11:12:09 -269.713208 10.6363 BFGS: 232 11:12:09 -269.764463 10.1292 BFGS: 233 11:12:10 -269.860826 9.5096 BFGS: 234 11:12:10 -270.129349 8.3243 BFGS: 235 11:12:10 -270.740302 8.7203 BFGS: 236 11:12:11 -271.945390 9.5687 BFGS: 237 11:12:11 -273.315774 8.5693 BFGS: 238 11:12:11 -274.124519 7.0246 BFGS: 239 11:12:11 -274.676567 5.7622 BFGS: 240 11:12:12 -275.124780 4.4768 BFGS: 241 11:12:12 -275.491993 3.1235 BFGS: 242 11:12:12 -275.760351 1.6428 BFGS: 243 11:12:12 -275.921605 1.2044 BFGS: 244 11:12:13 -275.959392 2.2733 BFGS: 245 11:12:13 -275.963568 1.9198 BFGS: 246 11:12:13 -275.964137 1.9017 BFGS: 247 11:12:14 -275.964961 1.9037 BFGS: 248 11:12:14 -275.965078 1.9069 BFGS: 249 11:12:14 -275.965561 1.8941 BFGS: 250 11:12:14 -275.966205 1.8785 BFGS: 251 11:12:15 -275.968340 1.8351 BFGS: 252 11:12:15 -275.973338 1.7594 BFGS: 253 11:12:15 -275.986274 1.6184 BFGS: 254 11:12:16 -276.015942 1.6196 BFGS: 255 11:12:16 -276.074880 1.9393 BFGS: 256 11:12:16 -276.158817 1.8324 BFGS: 257 11:12:17 -276.226031 0.9218 BFGS: 258 11:12:17 -276.246556 0.2370 BFGS: 259 11:12:17 -276.247932 0.0352 BFGS: 260 11:12:17 -276.247984 0.0061 BFGS: 261 11:12:18 -276.247986 0.0019 BFGS: 262 11:12:18 -276.247986 0.0003 BFGS: 263 11:12:18 -276.247986 0.0000 BFGS: 264 11:12:18 -276.247986 0.0000 BFGS: 265 11:12:19 -276.247986 0.0000 BFGS: 266 11:12:19 -276.247986 0.0000 BFGS: 267 11:12:19 -276.247986 0.0000 Minimization converged after 267 steps. Maximum force component: 1.8852977381183394e-09 eV/Angstrom Maximum stress component: 1.8456438235024057e-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 = [[2.34064435e-32 3.51162228e-01 2.50000000e-01] [9.13274624e-33 6.48837772e-01 7.50000000e-01] [5.00000000e-01 8.51162228e-01 2.50000000e-01] [5.00000000e-01 1.48837772e-01 7.50000000e-01] [1.47547366e-66 1.00000000e+00 2.81318390e-17] [1.47547366e-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] [0.00000000e+00 3.69051854e-01 7.50000000e-01] [5.00000000e-01 1.30948146e-01 2.50000000e-01] [5.00000000e-01 8.69051854e-01 7.50000000e-01] [1.27150828e-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([[2.413352404188018, 3.6418780993095666e-36, 0.0], [1.8716953574079673e-35, 6.780417146204397, 0.0], [0.0, 0.0, 3.620256899337679]]) forces = [[ 9.51899681e-31 1.88529774e-09 0.00000000e+00] [-1.90379936e-30 -1.88529774e-09 0.00000000e+00] [ 9.51899681e-31 1.88529774e-09 0.00000000e+00] [-9.51899681e-31 -1.88529774e-09 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] [-2.77486774e-45 -1.00522560e-09 -1.14235165e-29] [ 2.77486774e-45 1.00522560e-09 1.14235165e-29] [-2.77486774e-45 -1.00522560e-09 -5.71175827e-30] [ 2.77486774e-45 1.00522560e-09 5.71175827e-30] [-1.91014524e-45 -6.91970596e-10 0.00000000e+00] [ 1.91014524e-45 6.91970596e-10 5.35477338e-31] [-1.91014524e-45 -6.91970596e-10 0.00000000e+00] [ 1.91014524e-45 6.91970596e-10 0.00000000e+00]] stress = [-1.84564382e-10 6.14852852e-11 -2.59010764e-12 0.00000000e+00 0.00000000e+00 1.84922175e-45] energy per atom = -17.265499140214278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0