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 18:57:04 -95.134851 6.700444 BFGS: 1 18:57:04 -97.095766 6.751857 BFGS: 2 18:57:05 -99.010962 6.722238 BFGS: 3 18:57:05 -100.872644 6.678801 BFGS: 4 18:57:05 -102.571939 6.611871 BFGS: 5 18:57:05 -104.001351 6.526032 BFGS: 6 18:57:05 -105.173251 6.435020 BFGS: 7 18:57:05 -106.171662 6.342485 BFGS: 8 18:57:05 -107.065946 6.267359 BFGS: 9 18:57:05 -107.891594 6.206735 BFGS: 10 18:57:05 -108.666399 6.179785 BFGS: 11 18:57:05 -109.396560 6.151264 BFGS: 12 18:57:05 -110.087196 6.116525 BFGS: 13 18:57:05 -110.741501 6.082912 BFGS: 14 18:57:05 -111.362964 6.047748 BFGS: 15 18:57:05 -111.955184 6.008993 BFGS: 16 18:57:05 -112.521759 5.965139 BFGS: 17 18:57:05 -113.066330 5.916114 BFGS: 18 18:57:05 -113.593349 5.863110 BFGS: 19 18:57:05 -114.104056 5.796463 BFGS: 20 18:57:06 -114.601498 5.722922 BFGS: 21 18:57:06 -115.088077 5.638369 BFGS: 22 18:57:06 -115.566087 5.543544 BFGS: 23 18:57:06 -116.037629 5.436620 BFGS: 24 18:57:06 -116.504326 5.317483 BFGS: 25 18:57:06 -116.968032 5.186304 BFGS: 26 18:57:06 -117.430099 5.037460 BFGS: 27 18:57:06 -117.891185 4.873808 BFGS: 28 18:57:06 -118.351885 4.691872 BFGS: 29 18:57:06 -118.812396 4.491061 BFGS: 30 18:57:06 -119.273768 4.284076 BFGS: 31 18:57:06 -119.734758 4.042644 BFGS: 32 18:57:07 -120.192233 3.770069 BFGS: 33 18:57:07 -120.643086 3.473802 BFGS: 34 18:57:07 -121.082139 3.161449 BFGS: 35 18:57:07 -121.502322 2.797877 BFGS: 36 18:57:07 -121.896153 2.395280 BFGS: 37 18:57:07 -122.253872 1.987353 BFGS: 38 18:57:07 -122.564323 1.548041 BFGS: 39 18:57:07 -122.815205 1.370443 BFGS: 40 18:57:07 -122.993951 1.356174 BFGS: 41 18:57:07 -123.089085 1.250724 BFGS: 42 18:57:08 -123.116359 1.111526 BFGS: 43 18:57:08 -123.164560 0.781616 BFGS: 44 18:57:08 -123.210479 0.577894 BFGS: 45 18:57:08 -123.250599 0.505120 BFGS: 46 18:57:08 -123.275876 0.553329 BFGS: 47 18:57:08 -123.285819 0.604489 BFGS: 48 18:57:08 -123.315080 0.650910 BFGS: 49 18:57:08 -123.342362 0.667321 BFGS: 50 18:57:09 -123.369261 0.682469 BFGS: 51 18:57:09 -123.396518 0.695536 BFGS: 52 18:57:09 -123.424234 0.778937 BFGS: 53 18:57:09 -123.453195 0.875263 BFGS: 54 18:57:09 -123.484385 0.959620 BFGS: 55 18:57:09 -123.516853 1.033435 BFGS: 56 18:57:09 -123.551576 1.096786 BFGS: 57 18:57:09 -123.589966 1.155609 BFGS: 58 18:57:09 -123.633081 1.202044 BFGS: 59 18:57:10 -123.677726 1.236494 BFGS: 60 18:57:10 -123.724642 1.266063 BFGS: 61 18:57:10 -123.774015 1.293456 BFGS: 62 18:57:10 -123.826123 1.315754 BFGS: 63 18:57:10 -123.880936 1.328678 BFGS: 64 18:57:10 -123.938063 1.338085 BFGS: 65 18:57:10 -123.997789 1.344484 BFGS: 66 18:57:10 -124.060125 1.346476 BFGS: 67 18:57:10 -124.124957 1.346975 BFGS: 68 18:57:10 -124.192326 1.343593 BFGS: 69 18:57:10 -124.262136 1.338615 BFGS: 70 18:57:10 -124.334402 1.331640 BFGS: 71 18:57:10 -124.409175 1.323029 BFGS: 72 18:57:10 -124.487210 1.312928 BFGS: 73 18:57:10 -124.568296 1.301288 BFGS: 74 18:57:11 -124.652057 1.288211 BFGS: 75 18:57:11 -124.738573 1.274023 BFGS: 76 18:57:11 -124.827922 1.258875 BFGS: 77 18:57:11 -124.920190 1.242924 BFGS: 78 18:57:12 -125.015469 1.226299 BFGS: 79 18:57:12 -125.113856 1.209115 BFGS: 80 18:57:12 -125.215452 1.191472 BFGS: 81 18:57:12 -125.320367 1.173465 BFGS: 82 18:57:12 -125.428714 1.155175 BFGS: 83 18:57:12 -125.540661 1.139673 BFGS: 84 18:57:12 -125.657150 1.147241 BFGS: 85 18:57:13 -125.778874 1.201396 BFGS: 86 18:57:13 -125.905000 1.246923 BFGS: 87 18:57:13 -126.035189 1.291963 BFGS: 88 18:57:13 -126.170080 1.367038 BFGS: 89 18:57:13 -126.310630 1.419542 BFGS: 90 18:57:13 -126.455969 1.469066 BFGS: 91 18:57:13 -126.606186 1.520848 BFGS: 92 18:57:14 -126.761414 1.574618 BFGS: 93 18:57:14 -126.921857 1.630451 BFGS: 94 18:57:14 -127.087725 1.688395 BFGS: 95 18:57:14 -127.259236 1.748500 BFGS: 96 18:57:14 -127.436617 1.810819 BFGS: 97 18:57:15 -127.620103 1.875408 BFGS: 98 18:57:15 -127.809943 1.942323 BFGS: 99 18:57:15 -128.006438 2.011626 BFGS: 100 18:57:15 -128.209879 2.082316 BFGS: 101 18:57:15 -128.420603 2.158754 BFGS: 102 18:57:15 -128.638721 2.235084 BFGS: 103 18:57:15 -128.864641 2.314463 BFGS: 104 18:57:16 -129.098650 2.397661 BFGS: 105 18:57:16 -129.341616 2.491484 BFGS: 106 18:57:16 -129.593304 2.579031 BFGS: 107 18:57:16 -129.855040 2.697925 BFGS: 108 18:57:16 -130.129691 2.796772 BFGS: 109 18:57:16 -130.414018 2.898382 BFGS: 110 18:57:16 -130.708518 3.003439 BFGS: 111 18:57:16 -131.013969 3.121570 BFGS: 112 18:57:16 -131.331431 3.232579 BFGS: 113 18:57:17 -131.660368 3.346860 BFGS: 114 18:57:17 -132.001389 3.464618 BFGS: 115 18:57:17 -132.355049 3.586178 BFGS: 116 18:57:17 -132.721890 3.711771 BFGS: 117 18:57:17 -133.102701 3.847560 BFGS: 118 18:57:17 -133.498659 3.982617 BFGS: 119 18:57:17 -133.909691 4.122708 BFGS: 120 18:57:17 -134.336297 4.267483 BFGS: 121 18:57:18 -134.780156 4.441530 BFGS: 122 18:57:18 -135.241709 4.606828 BFGS: 123 18:57:18 -135.721778 4.780328 BFGS: 124 18:57:18 -136.220621 4.949702 BFGS: 125 18:57:18 -136.739082 5.123297 BFGS: 126 18:57:18 -137.279103 5.301866 BFGS: 127 18:57:18 -137.840603 5.488454 BFGS: 128 18:57:19 -138.424710 5.683051 BFGS: 129 18:57:19 -139.032625 5.886108 BFGS: 130 18:57:19 -139.665631 6.098118 BFGS: 131 18:57:19 -140.325124 6.319648 BFGS: 132 18:57:19 -141.012626 6.551345 BFGS: 133 18:57:19 -141.729836 6.798868 BFGS: 134 18:57:19 -142.478623 7.052853 BFGS: 135 18:57:20 -143.260997 7.319534 BFGS: 136 18:57:20 -144.079160 7.599911 BFGS: 137 18:57:20 -144.935587 7.875986 BFGS: 138 18:57:20 -145.835873 8.202307 BFGS: 139 18:57:20 -146.778692 8.533060 BFGS: 140 18:57:20 -147.768902 8.882089 BFGS: 141 18:57:20 -148.810429 9.265160 BFGS: 142 18:57:20 -149.905525 9.653867 BFGS: 143 18:57:20 -151.061678 10.067430 BFGS: 144 18:57:20 -152.283687 10.507684 BFGS: 145 18:57:20 -153.577361 10.976922 BFGS: 146 18:57:20 -154.949482 11.484458 BFGS: 147 18:57:20 -156.406862 12.018302 BFGS: 148 18:57:20 -157.959252 12.589717 BFGS: 149 18:57:21 -159.616809 13.213162 BFGS: 150 18:57:21 -161.390046 13.899092 BFGS: 151 18:57:21 -163.289588 14.608244 BFGS: 152 18:57:21 -165.327661 15.363445 BFGS: 153 18:57:21 -167.525226 16.175069 BFGS: 154 18:57:21 -169.900369 17.043812 BFGS: 155 18:57:21 -172.472248 17.975198 BFGS: 156 18:57:21 -175.263094 18.969874 BFGS: 157 18:57:21 -178.298485 20.046535 BFGS: 158 18:57:21 -181.601811 21.150776 BFGS: 159 18:57:21 -185.198629 22.338698 BFGS: 160 18:57:21 -189.096120 23.455889 BFGS: 161 18:57:21 -193.288705 24.459791 BFGS: 162 18:57:21 -197.759191 25.194649 BFGS: 163 18:57:21 -202.409551 25.372445 BFGS: 164 18:57:21 -206.667977 24.639380 BFGS: 165 18:57:21 -210.354759 22.546341 BFGS: 166 18:57:21 -213.433251 19.355128 BFGS: 167 18:57:21 -215.811541 15.910154 BFGS: 168 18:57:22 -217.695201 12.737253 BFGS: 169 18:57:22 -219.303138 9.963900 BFGS: 170 18:57:22 -220.779591 7.531310 BFGS: 171 18:57:22 -222.199629 6.646211 BFGS: 172 18:57:22 -223.604654 6.210516 BFGS: 173 18:57:22 -225.011897 5.704394 BFGS: 174 18:57:22 -226.283843 5.599949 BFGS: 175 18:57:22 -227.380591 5.707038 BFGS: 176 18:57:22 -228.369644 5.636358 BFGS: 177 18:57:22 -229.294149 5.443129 BFGS: 178 18:57:22 -230.221074 5.461524 BFGS: 179 18:57:22 -231.042376 5.389156 BFGS: 180 18:57:22 -231.764682 5.158312 BFGS: 181 18:57:22 -232.443859 6.261425 BFGS: 182 18:57:22 -233.090940 7.072289 BFGS: 183 18:57:22 -233.730519 7.730984 BFGS: 184 18:57:22 -234.342012 8.241717 BFGS: 185 18:57:22 -235.324078 8.046614 BFGS: 186 18:57:22 -236.188402 7.906859 BFGS: 187 18:57:23 -236.810651 6.579740 BFGS: 188 18:57:23 -237.839127 5.931505 BFGS: 189 18:57:23 -238.869758 5.034293 BFGS: 190 18:57:23 -239.865587 3.944488 BFGS: 191 18:57:23 -240.737513 6.606615 BFGS: 192 18:57:23 -241.388696 6.786850 BFGS: 193 18:57:24 -242.039501 7.494275 BFGS: 194 18:57:24 -242.631698 7.947885 BFGS: 195 18:57:24 -243.209723 8.177027 BFGS: 196 18:57:24 -243.805383 8.340755 BFGS: 197 18:57:25 -244.433683 8.477360 BFGS: 198 18:57:25 -245.112571 8.588026 BFGS: 199 18:57:25 -245.886493 9.496877 BFGS: 200 18:57:25 -246.642771 10.923540 BFGS: 201 18:57:25 -247.413488 12.114423 BFGS: 202 18:57:25 -248.248958 13.094422 BFGS: 203 18:57:26 -249.108689 13.768221 BFGS: 204 18:57:26 -249.794927 14.039001 BFGS: 205 18:57:26 -250.399879 14.060462 BFGS: 206 18:57:26 -250.902094 13.935044 BFGS: 207 18:57:26 -251.345449 13.701189 BFGS: 208 18:57:27 -251.748271 13.404737 BFGS: 209 18:57:27 -252.119054 13.066436 BFGS: 210 18:57:27 -252.463140 12.698371 BFGS: 211 18:57:27 -252.784417 12.322279 BFGS: 212 18:57:27 -253.085882 11.933532 BFGS: 213 18:57:27 -253.369808 11.533286 BFGS: 214 18:57:28 -253.639029 11.753244 BFGS: 215 18:57:28 -253.895309 12.303840 BFGS: 216 18:57:28 -254.140153 12.837745 BFGS: 217 18:57:28 -254.375783 13.361938 BFGS: 218 18:57:28 -254.602699 13.865368 BFGS: 219 18:57:29 -254.822325 14.346733 BFGS: 220 18:57:29 -255.035246 14.799624 BFGS: 221 18:57:29 -255.241876 15.220040 BFGS: 222 18:57:29 -255.442673 15.602959 BFGS: 223 18:57:29 -255.636835 15.947708 BFGS: 224 18:57:29 -255.825532 16.250989 BFGS: 225 18:57:29 -256.006400 16.510698 BFGS: 226 18:57:29 -256.180013 16.724756 BFGS: 227 18:57:30 -256.345860 16.898384 BFGS: 228 18:57:30 -256.502742 17.023437 BFGS: 229 18:57:30 -256.649648 17.109367 BFGS: 230 18:57:30 -256.785025 17.139058 BFGS: 231 18:57:30 -256.908283 17.132539 BFGS: 232 18:57:30 -257.016908 17.059804 BFGS: 233 18:57:30 -257.109323 16.960843 BFGS: 234 18:57:30 -257.182571 16.752809 BFGS: 235 18:57:30 -257.226171 16.641098 BFGS: 236 18:57:30 -257.247349 16.355796 BFGS: 237 18:57:30 -257.264106 16.336203 BFGS: 238 18:57:30 -257.282471 16.268845 BFGS: 239 18:57:30 -257.295494 16.178818 BFGS: 240 18:57:31 -257.301749 16.129817 BFGS: 241 18:57:31 -257.305980 16.119558 BFGS: 242 18:57:31 -257.308141 16.160839 BFGS: 243 18:57:31 -257.309570 16.246205 BFGS: 244 18:57:31 -257.310168 16.312391 BFGS: 245 18:57:31 -257.310504 16.392977 BFGS: 246 18:57:31 -257.310592 16.414566 BFGS: 247 18:57:31 -257.310725 16.458411 BFGS: 248 18:57:31 -257.310799 16.471271 BFGS: 249 18:57:31 -257.311202 16.515961 BFGS: 250 18:57:31 -257.311858 16.552324 BFGS: 251 18:57:31 -257.315524 16.689498 BFGS: 252 18:57:31 -257.322849 16.856603 BFGS: 253 18:57:32 -257.344100 17.153396 BFGS: 254 18:57:32 -257.397372 17.596690 BFGS: 255 18:57:32 -257.537842 18.275560 BFGS: 256 18:57:32 -257.860426 19.099843 BFGS: 257 18:57:32 -258.387155 19.701920 BFGS: 258 18:57:32 -259.205340 20.030584 BFGS: 259 18:57:32 -260.469410 19.972182 BFGS: 260 18:57:32 -262.179431 19.251144 BFGS: 261 18:57:32 -263.956691 17.870009 BFGS: 262 18:57:32 -265.721563 15.965787 BFGS: 263 18:57:32 -267.295870 13.921021 BFGS: 264 18:57:32 -268.307457 12.454465 BFGS: 265 18:57:33 -269.114363 11.158628 BFGS: 266 18:57:33 -269.800283 9.925500 BFGS: 267 18:57:33 -270.400522 8.683482 BFGS: 268 18:57:33 -270.924858 7.409827 BFGS: 269 18:57:33 -271.365416 6.155853 BFGS: 270 18:57:33 -271.735521 4.825846 BFGS: 271 18:57:33 -272.019767 3.502049 BFGS: 272 18:57:33 -272.221739 2.094563 BFGS: 273 18:57:33 -272.326275 0.790261 BFGS: 274 18:57:34 -272.343696 0.229260 BFGS: 275 18:57:34 -272.344343 0.063516 BFGS: 276 18:57:34 -272.344636 0.034947 BFGS: 277 18:57:34 -272.344745 0.023662 BFGS: 278 18:57:34 -272.344791 0.008048 BFGS: 279 18:57:34 -272.344793 0.001669 BFGS: 280 18:57:34 -272.344793 0.000066 BFGS: 281 18:57:34 -272.344793 0.000008 BFGS: 282 18:57:34 -272.344793 0.000000 BFGS: 283 18:57:34 -272.344793 0.000000 BFGS: 284 18:57:35 -272.344793 0.000000 Minimization converged after 284 steps. Maximum force component: 3.806207246022452e-09 eV/Angstrom Maximum stress component: 3.909095106336072e-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 = [[0.00000000e+00 6.02012977e-01 2.50000000e-01] [0.00000000e+00 3.97987023e-01 7.50000000e-01] [5.00000000e-01 1.02012977e-01 2.50000000e-01] [5.00000000e-01 8.97987023e-01 7.50000000e-01] [5.98371068e-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] [3.79846534e-35 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([[2.232216328154668, -5.649049144329208e-36, 0.0], [3.073392729546407e-35, 8.09801911303157, 0.0], [0.0, 0.0, 3.2913781811610936]]) forces = [[ 1.65085143e-31 -4.25280061e-10 -4.15430331e-29] [-1.10056762e-31 4.25280061e-10 4.15430331e-29] [-1.61403996e-45 -4.25280061e-10 -4.15430331e-29] [-5.09012525e-31 4.25280061e-10 4.15430331e-29] [ 1.44454706e-44 3.80620725e-09 -5.19287914e-30] [-6.87854763e-33 -3.80620725e-09 5.19287914e-30] [ 1.44454706e-44 3.80620725e-09 5.19287914e-30] [-1.44454706e-44 -3.80620725e-09 -5.19287914e-30] [-5.50283810e-32 -5.23900273e-10 0.00000000e+00] [ 5.50283810e-32 5.23900273e-10 0.00000000e+00] [-1.10056762e-31 -5.23900273e-10 0.00000000e+00] [ 1.10056762e-31 5.23900273e-10 0.00000000e+00] [-1.37570953e-32 -1.06682957e-09 -5.19287914e-30] [ 4.04887441e-45 1.06682957e-09 5.19287914e-30] [-4.04887441e-45 -1.06682957e-09 -1.03857583e-29] [ 4.04887441e-45 1.06682957e-09 1.03857583e-29]] stress = [-3.90909511e-10 -2.52743420e-10 1.55091161e-11 0.00000000e+00 0.00000000e+00 -1.36375193e-33] energy per atom = -17.021549575048997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0