element(s): ['Fe', 'H', 'O'] AFLOW prototype label: ABC2_oC16_63_c_c_2c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6315', '5.8955729', '1.5413262', '0.68902481', '0.56106889', '0.28513007', '0.086422486'] 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. 0.68902481 0.25 ] [0. 0.56106889 0.25 ] [0. 0.28513007 0.25 ] [0. 0.08642249 0.25 ]] spacegroup = 63 cell = [[2.6315, 0, 0], [0, 15.5142, 0], [0, 0, 4.056]] ========================================= Step Time Energy fmax BFGS: 0 11:11:07 -95.134851 6.7004 BFGS: 1 11:11:07 -97.095766 6.7519 BFGS: 2 11:11:07 -99.010962 6.7222 BFGS: 3 11:11:07 -100.872644 6.6788 BFGS: 4 11:11:07 -102.571939 6.6119 BFGS: 5 11:11:07 -104.001351 6.5260 BFGS: 6 11:11:07 -105.173251 6.4350 BFGS: 7 11:11:07 -106.171662 6.3425 BFGS: 8 11:11:07 -107.065946 6.2674 BFGS: 9 11:11:07 -107.891594 6.2067 BFGS: 10 11:11:07 -108.666399 6.1798 BFGS: 11 11:11:08 -109.396560 6.1513 BFGS: 12 11:11:08 -110.087196 6.1165 BFGS: 13 11:11:08 -110.741501 6.0829 BFGS: 14 11:11:08 -111.362964 6.0477 BFGS: 15 11:11:08 -111.955184 6.0090 BFGS: 16 11:11:08 -112.521759 5.9651 BFGS: 17 11:11:08 -113.066330 5.9161 BFGS: 18 11:11:08 -113.593349 5.8631 BFGS: 19 11:11:08 -114.104056 5.7965 BFGS: 20 11:11:08 -114.601498 5.7229 BFGS: 21 11:11:08 -115.088077 5.6384 BFGS: 22 11:11:08 -115.566087 5.5435 BFGS: 23 11:11:08 -116.037629 5.4366 BFGS: 24 11:11:08 -116.504326 5.3175 BFGS: 25 11:11:08 -116.968032 5.1863 BFGS: 26 11:11:08 -117.430099 5.0375 BFGS: 27 11:11:09 -117.891185 4.8738 BFGS: 28 11:11:09 -118.351885 4.6919 BFGS: 29 11:11:09 -118.812396 4.4911 BFGS: 30 11:11:09 -119.273768 4.2841 BFGS: 31 11:11:09 -119.734758 4.0426 BFGS: 32 11:11:09 -120.192233 3.7701 BFGS: 33 11:11:09 -120.643086 3.4738 BFGS: 34 11:11:09 -121.082139 3.1614 BFGS: 35 11:11:09 -121.502322 2.7979 BFGS: 36 11:11:09 -121.896153 2.3953 BFGS: 37 11:11:09 -122.253872 1.9874 BFGS: 38 11:11:09 -122.564323 1.5480 BFGS: 39 11:11:09 -122.815205 1.3704 BFGS: 40 11:11:09 -122.993951 1.3562 BFGS: 41 11:11:09 -123.089085 1.2507 BFGS: 42 11:11:09 -123.116359 1.1115 BFGS: 43 11:11:09 -123.164560 0.7816 BFGS: 44 11:11:09 -123.210479 0.5779 BFGS: 45 11:11:09 -123.250599 0.5051 BFGS: 46 11:11:09 -123.275876 0.5533 BFGS: 47 11:11:09 -123.285819 0.6045 BFGS: 48 11:11:09 -123.315080 0.6509 BFGS: 49 11:11:09 -123.342362 0.6673 BFGS: 50 11:11:09 -123.369261 0.6825 BFGS: 51 11:11:09 -123.396518 0.6955 BFGS: 52 11:11:09 -123.424234 0.7789 BFGS: 53 11:11:09 -123.453195 0.8753 BFGS: 54 11:11:09 -123.484385 0.9596 BFGS: 55 11:11:09 -123.516853 1.0334 BFGS: 56 11:11:09 -123.551576 1.0968 BFGS: 57 11:11:10 -123.589966 1.1556 BFGS: 58 11:11:10 -123.633081 1.2020 BFGS: 59 11:11:10 -123.677726 1.2365 BFGS: 60 11:11:10 -123.724642 1.2661 BFGS: 61 11:11:10 -123.774015 1.2935 BFGS: 62 11:11:10 -123.826123 1.3158 BFGS: 63 11:11:10 -123.880936 1.3287 BFGS: 64 11:11:10 -123.938063 1.3381 BFGS: 65 11:11:10 -123.997789 1.3445 BFGS: 66 11:11:10 -124.060125 1.3465 BFGS: 67 11:11:10 -124.124957 1.3470 BFGS: 68 11:11:10 -124.192326 1.3436 BFGS: 69 11:11:10 -124.262136 1.3386 BFGS: 70 11:11:10 -124.334402 1.3316 BFGS: 71 11:11:10 -124.409175 1.3230 BFGS: 72 11:11:10 -124.487210 1.3129 BFGS: 73 11:11:11 -124.568296 1.3013 BFGS: 74 11:11:11 -124.652057 1.2882 BFGS: 75 11:11:11 -124.738573 1.2740 BFGS: 76 11:11:11 -124.827922 1.2589 BFGS: 77 11:11:11 -124.920190 1.2429 BFGS: 78 11:11:11 -125.015469 1.2263 BFGS: 79 11:11:11 -125.113856 1.2091 BFGS: 80 11:11:11 -125.215452 1.1915 BFGS: 81 11:11:12 -125.320367 1.1735 BFGS: 82 11:11:12 -125.428714 1.1552 BFGS: 83 11:11:12 -125.540661 1.1397 BFGS: 84 11:11:12 -125.657150 1.1472 BFGS: 85 11:11:12 -125.778874 1.2014 BFGS: 86 11:11:12 -125.905000 1.2469 BFGS: 87 11:11:13 -126.035189 1.2920 BFGS: 88 11:11:13 -126.170080 1.3670 BFGS: 89 11:11:13 -126.310630 1.4195 BFGS: 90 11:11:13 -126.455969 1.4691 BFGS: 91 11:11:13 -126.606186 1.5208 BFGS: 92 11:11:13 -126.761414 1.5746 BFGS: 93 11:11:14 -126.921857 1.6305 BFGS: 94 11:11:14 -127.087725 1.6884 BFGS: 95 11:11:14 -127.259236 1.7485 BFGS: 96 11:11:14 -127.436617 1.8108 BFGS: 97 11:11:14 -127.620103 1.8754 BFGS: 98 11:11:15 -127.809943 1.9423 BFGS: 99 11:11:15 -128.006438 2.0116 BFGS: 100 11:11:15 -128.209879 2.0823 BFGS: 101 11:11:15 -128.420603 2.1588 BFGS: 102 11:11:15 -128.638721 2.2351 BFGS: 103 11:11:16 -128.864641 2.3145 BFGS: 104 11:11:16 -129.098650 2.3977 BFGS: 105 11:11:16 -129.341616 2.4915 BFGS: 106 11:11:16 -129.593304 2.5790 BFGS: 107 11:11:16 -129.855040 2.6979 BFGS: 108 11:11:16 -130.129691 2.7968 BFGS: 109 11:11:16 -130.414018 2.8984 BFGS: 110 11:11:16 -130.708518 3.0034 BFGS: 111 11:11:16 -131.013969 3.1216 BFGS: 112 11:11:16 -131.331431 3.2326 BFGS: 113 11:11:16 -131.660368 3.3469 BFGS: 114 11:11:17 -132.001389 3.4646 BFGS: 115 11:11:17 -132.355049 3.5862 BFGS: 116 11:11:17 -132.721890 3.7118 BFGS: 117 11:11:17 -133.102701 3.8476 BFGS: 118 11:11:17 -133.498659 3.9826 BFGS: 119 11:11:17 -133.909691 4.1227 BFGS: 120 11:11:17 -134.336297 4.2675 BFGS: 121 11:11:17 -134.780156 4.4415 BFGS: 122 11:11:17 -135.241709 4.6068 BFGS: 123 11:11:18 -135.721778 4.7803 BFGS: 124 11:11:18 -136.220621 4.9497 BFGS: 125 11:11:18 -136.739082 5.1233 BFGS: 126 11:11:18 -137.279103 5.3019 BFGS: 127 11:11:18 -137.840603 5.4885 BFGS: 128 11:11:19 -138.424710 5.6831 BFGS: 129 11:11:19 -139.032625 5.8861 BFGS: 130 11:11:19 -139.665631 6.0981 BFGS: 131 11:11:19 -140.325124 6.3196 BFGS: 132 11:11:19 -141.012626 6.5513 BFGS: 133 11:11:20 -141.729836 6.7989 BFGS: 134 11:11:20 -142.478623 7.0529 BFGS: 135 11:11:20 -143.260997 7.3195 BFGS: 136 11:11:20 -144.079160 7.5999 BFGS: 137 11:11:21 -144.935587 7.8760 BFGS: 138 11:11:21 -145.835873 8.2023 BFGS: 139 11:11:21 -146.778692 8.5331 BFGS: 140 11:11:22 -147.768902 8.8821 BFGS: 141 11:11:23 -148.810429 9.2652 BFGS: 142 11:11:23 -149.905525 9.6539 BFGS: 143 11:11:23 -151.061678 10.0674 BFGS: 144 11:11:23 -152.283687 10.5077 BFGS: 145 11:11:24 -153.577361 10.9769 BFGS: 146 11:11:24 -154.949482 11.4845 BFGS: 147 11:11:24 -156.406862 12.0183 BFGS: 148 11:11:24 -157.959252 12.5897 BFGS: 149 11:11:24 -159.616809 13.2132 BFGS: 150 11:11:25 -161.390046 13.8991 BFGS: 151 11:11:25 -163.289588 14.6082 BFGS: 152 11:11:25 -165.327661 15.3634 BFGS: 153 11:11:26 -167.525226 16.1751 BFGS: 154 11:11:26 -169.900369 17.0438 BFGS: 155 11:11:26 -172.472248 17.9752 BFGS: 156 11:11:26 -175.263094 18.9699 BFGS: 157 11:11:27 -178.298485 20.0465 BFGS: 158 11:11:27 -181.601811 21.1508 BFGS: 159 11:11:27 -185.198629 22.3387 BFGS: 160 11:11:27 -189.096120 23.4559 BFGS: 161 11:11:28 -193.288705 24.4598 BFGS: 162 11:11:28 -197.759191 25.1946 BFGS: 163 11:11:28 -202.409551 25.3724 BFGS: 164 11:11:29 -206.667977 24.6394 BFGS: 165 11:11:29 -210.354759 22.5463 BFGS: 166 11:11:29 -213.433251 19.3551 BFGS: 167 11:11:29 -215.811541 15.9102 BFGS: 168 11:11:30 -217.695201 12.7373 BFGS: 169 11:11:30 -219.303138 9.9639 BFGS: 170 11:11:30 -220.779591 7.5313 BFGS: 171 11:11:30 -222.199629 6.6462 BFGS: 172 11:11:30 -223.604654 6.2105 BFGS: 173 11:11:30 -225.011897 5.7044 BFGS: 174 11:11:30 -226.283843 5.5999 BFGS: 175 11:11:31 -227.380591 5.7070 BFGS: 176 11:11:31 -228.369644 5.6364 BFGS: 177 11:11:31 -229.294149 5.4431 BFGS: 178 11:11:31 -230.221074 5.4615 BFGS: 179 11:11:32 -231.042376 5.3892 BFGS: 180 11:11:32 -231.764682 5.1583 BFGS: 181 11:11:32 -232.443859 6.2614 BFGS: 182 11:11:33 -233.090940 7.0723 BFGS: 183 11:11:33 -233.730519 7.7310 BFGS: 184 11:11:34 -234.342012 8.2417 BFGS: 185 11:11:34 -235.324078 8.0466 BFGS: 186 11:11:35 -236.188402 7.9069 BFGS: 187 11:11:35 -236.810651 6.5797 BFGS: 188 11:11:35 -237.839127 5.9315 BFGS: 189 11:11:36 -238.869758 5.0343 BFGS: 190 11:11:36 -239.865587 3.9445 BFGS: 191 11:11:37 -240.737513 6.6066 BFGS: 192 11:11:37 -241.388696 6.7869 BFGS: 193 11:11:38 -242.039500 7.4943 BFGS: 194 11:11:38 -242.631698 7.9479 BFGS: 195 11:11:38 -243.209723 8.1770 BFGS: 196 11:11:38 -243.805383 8.3408 BFGS: 197 11:11:39 -244.433683 8.4774 BFGS: 198 11:11:39 -245.112571 8.5880 BFGS: 199 11:11:39 -245.886494 9.4969 BFGS: 200 11:11:40 -246.642772 10.9235 BFGS: 201 11:11:40 -247.413489 12.1144 BFGS: 202 11:11:40 -248.248960 13.0944 BFGS: 203 11:11:41 -249.108692 13.7682 BFGS: 204 11:11:41 -249.794930 14.0390 BFGS: 205 11:11:41 -250.399883 14.0605 BFGS: 206 11:11:42 -250.902097 13.9350 BFGS: 207 11:11:42 -251.345452 13.7012 BFGS: 208 11:11:43 -251.748275 13.4047 BFGS: 209 11:11:43 -252.119058 13.0664 BFGS: 210 11:11:43 -252.463144 12.6984 BFGS: 211 11:11:44 -252.784421 12.3223 BFGS: 212 11:11:44 -253.085887 11.9335 BFGS: 213 11:11:44 -253.369813 11.5333 BFGS: 214 11:11:45 -253.639034 11.7532 BFGS: 215 11:11:45 -253.895314 12.3038 BFGS: 216 11:11:45 -254.140159 12.8377 BFGS: 217 11:11:46 -254.375789 13.3619 BFGS: 218 11:11:46 -254.602705 13.8654 BFGS: 219 11:11:46 -254.822331 14.3467 BFGS: 220 11:11:47 -255.035253 14.7996 BFGS: 221 11:11:47 -255.241882 15.2200 BFGS: 222 11:11:48 -255.442680 15.6030 BFGS: 223 11:11:48 -255.636842 15.9477 BFGS: 224 11:11:48 -255.825540 16.2510 BFGS: 225 11:11:49 -256.006408 16.5107 BFGS: 226 11:11:49 -256.180021 16.7247 BFGS: 227 11:11:49 -256.345868 16.8984 BFGS: 228 11:11:50 -256.502751 17.0234 BFGS: 229 11:11:50 -256.649657 17.1094 BFGS: 230 11:11:51 -256.785034 17.1391 BFGS: 231 11:11:51 -256.908293 17.1325 BFGS: 232 11:11:51 -257.016918 17.0598 BFGS: 233 11:11:51 -257.109333 16.9608 BFGS: 234 11:11:52 -257.182582 16.7528 BFGS: 235 11:11:52 -257.226182 16.6411 BFGS: 236 11:11:53 -257.247360 16.3558 BFGS: 237 11:11:53 -257.264117 16.3362 BFGS: 238 11:11:53 -257.282482 16.2688 BFGS: 239 11:11:54 -257.295505 16.1788 BFGS: 240 11:11:54 -257.301760 16.1298 BFGS: 241 11:11:54 -257.305991 16.1196 BFGS: 242 11:11:54 -257.308153 16.1608 BFGS: 243 11:11:55 -257.309582 16.2462 BFGS: 244 11:11:55 -257.310180 16.3124 BFGS: 245 11:11:56 -257.310516 16.3930 BFGS: 246 11:11:56 -257.310604 16.4146 BFGS: 247 11:11:57 -257.310737 16.4584 BFGS: 248 11:11:57 -257.310811 16.4713 BFGS: 249 11:11:57 -257.311213 16.5160 BFGS: 250 11:11:57 -257.311869 16.5523 BFGS: 251 11:11:57 -257.315536 16.6895 BFGS: 252 11:11:57 -257.322861 16.8566 BFGS: 253 11:11:58 -257.344112 17.1534 BFGS: 254 11:11:58 -257.397384 17.5967 BFGS: 255 11:11:58 -257.537854 18.2755 BFGS: 256 11:11:59 -257.860436 19.0998 BFGS: 257 11:11:59 -258.387158 19.7019 BFGS: 258 11:11:59 -259.205329 20.0305 BFGS: 259 11:11:59 -260.469369 19.9721 BFGS: 260 11:12:00 -262.179394 19.2511 BFGS: 261 11:12:00 -263.956649 17.8700 BFGS: 262 11:12:00 -265.721508 15.9658 BFGS: 263 11:12:01 -267.295830 13.9210 BFGS: 264 11:12:01 -268.307419 12.4545 BFGS: 265 11:12:01 -269.114325 11.1586 BFGS: 266 11:12:01 -269.800246 9.9255 BFGS: 267 11:12:01 -270.400486 8.6835 BFGS: 268 11:12:02 -270.924825 7.4099 BFGS: 269 11:12:02 -271.365386 6.1559 BFGS: 270 11:12:02 -271.735495 4.8259 BFGS: 271 11:12:02 -272.019747 3.5021 BFGS: 272 11:12:02 -272.221725 2.0947 BFGS: 273 11:12:03 -272.326270 0.7904 BFGS: 274 11:12:03 -272.343696 0.2293 BFGS: 275 11:12:03 -272.344343 0.0635 BFGS: 276 11:12:03 -272.344636 0.0349 BFGS: 277 11:12:04 -272.344745 0.0237 BFGS: 278 11:12:04 -272.344791 0.0080 BFGS: 279 11:12:04 -272.344793 0.0017 BFGS: 280 11:12:04 -272.344793 0.0001 BFGS: 281 11:12:05 -272.344793 0.0000 BFGS: 282 11:12:05 -272.344793 0.0000 BFGS: 283 11:12:05 -272.344793 0.0000 BFGS: 284 11:12:05 -272.344793 0.0000 Minimization converged after 284 steps. Maximum force component: 3.812397668876341e-09 eV/Angstrom Maximum stress component: 3.8992141375132664e-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 = [[1.67163740e-32 6.02012977e-01 2.50000000e-01] [1.79547468e-33 3.97987023e-01 7.50000000e-01] [5.00000000e-01 1.02012977e-01 2.50000000e-01] [5.00000000e-01 8.97987023e-01 7.50000000e-01] [8.93669579e-35 4.05617172e-01 2.50000000e-01] [0.00000000e+00 5.94382828e-01 7.50000000e-01] [5.00000000e-01 9.05617172e-01 2.50000000e-01] [5.00000000e-01 9.43828283e-02 7.50000000e-01] [0.00000000e+00 2.88078893e-01 2.50000000e-01] [0.00000000e+00 7.11921107e-01 7.50000000e-01] [5.00000000e-01 7.88078893e-01 2.50000000e-01] [5.00000000e-01 2.11921107e-01 7.50000000e-01] [0.00000000e+00 8.80200285e-01 2.50000000e-01] [0.00000000e+00 1.19799715e-01 7.50000000e-01] [5.00000000e-01 3.80200285e-01 2.50000000e-01] [5.00000000e-01 6.19799715e-01 7.50000000e-01]] cellpar = Cell([[2.2322163281546934, -3.673650469371974e-36, 0.0], [-3.0693419211352815e-35, 8.098019113031508, 0.0], [0.0, 0.0, 3.291378181161107]]) forces = [[ 1.60862586e-45 -4.24412897e-10 0.00000000e+00] [-1.60862586e-45 4.24412897e-10 0.00000000e+00] [ 1.60862586e-45 -4.24412897e-10 0.00000000e+00] [-1.60862586e-45 4.24412897e-10 0.00000000e+00] [-1.44498943e-44 3.81239767e-09 2.59643957e-30] [ 1.44498943e-44 -3.81239767e-09 -2.59643957e-30] [-1.44498943e-44 3.81239767e-09 0.00000000e+00] [ 1.44498943e-44 -3.81239767e-09 0.00000000e+00] [ 1.98571899e-45 -5.23903519e-10 5.19287914e-30] [-1.98571899e-45 5.23903519e-10 -5.19287914e-30] [ 1.98571899e-45 -5.23903519e-10 0.00000000e+00] [-1.98571899e-45 5.23903519e-10 0.00000000e+00] [ 4.05665978e-45 -1.07029159e-09 0.00000000e+00] [-4.05665978e-45 1.07029159e-09 0.00000000e+00] [ 4.05665978e-45 -1.07029159e-09 0.00000000e+00] [-4.05665978e-45 1.07029159e-09 0.00000000e+00]] stress = [-3.89921414e-10 -2.53147915e-10 1.58714154e-11 0.00000000e+00 0.00000000e+00 1.11498518e-44] energy per atom = -17.021549575048965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0