element(s): ['Fe', 'H', 'O'] AFLOW prototype label: A5BC8_hP28_186_2bc_a_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9616', '1.5436125', '0.39629979', '0.0028095405', '0.83428695', '0.46379024', '0.25947709', '0.16719579', '0.13008057', '0.16357241', '0.73536163', '0.51748457', '0.50557575'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.33428695] [0.33333333 0.66666667 0.96379024] [0.83280421 0.16719579 0.13008057] [0. 0. 0.39629979] [0. 0. 0.00280954] [0.33333333 0.66666667 0.75947709] [0.83642759 0.16357241 0.73536163] [0.48251543 0.51748457 0.50557575]] spacegroup = 186 cell = [[5.9616, 0, 0], [-2.9808, 5.1628970472013, 0], [0, 0, 9.2024]] ========================================= Step Time Energy fmax BFGS: 0 14:00:05 -207.259448 12.8154 BFGS: 1 14:00:06 -210.013121 6.9393 BFGS: 2 14:00:06 -212.363165 9.0013 BFGS: 3 14:00:06 -214.527925 6.0046 BFGS: 4 14:00:06 -215.856196 5.7768 BFGS: 5 14:00:06 -216.869955 5.5004 BFGS: 6 14:00:06 -217.761175 5.3087 BFGS: 7 14:00:06 -218.573281 5.1035 BFGS: 8 14:00:06 -219.329721 4.9346 BFGS: 9 14:00:06 -220.044349 4.7513 BFGS: 10 14:00:06 -220.725061 4.5990 BFGS: 11 14:00:06 -221.379350 4.4336 BFGS: 12 14:00:06 -222.010157 4.2923 BFGS: 13 14:00:06 -222.622507 4.1514 BFGS: 14 14:00:06 -223.219259 4.0235 BFGS: 15 14:00:06 -223.803514 3.8847 BFGS: 16 14:00:06 -224.378522 3.7631 BFGS: 17 14:00:06 -224.947953 3.6373 BFGS: 18 14:00:06 -225.516215 3.5237 BFGS: 19 14:00:06 -226.087855 3.4081 BFGS: 20 14:00:06 -226.664565 3.2946 BFGS: 21 14:00:06 -227.170940 3.2138 BFGS: 22 14:00:06 -227.653355 3.2796 BFGS: 23 14:00:06 -228.113339 3.2938 BFGS: 24 14:00:06 -228.569820 3.2794 BFGS: 25 14:00:06 -229.013873 3.2545 BFGS: 26 14:00:06 -229.447766 3.2065 BFGS: 27 14:00:07 -229.883069 3.1979 BFGS: 28 14:00:07 -230.319184 3.4424 BFGS: 29 14:00:07 -230.759312 3.6915 BFGS: 30 14:00:07 -231.222735 3.9582 BFGS: 31 14:00:07 -231.721207 4.2434 BFGS: 32 14:00:07 -232.268028 4.5445 BFGS: 33 14:00:07 -232.872821 4.8478 BFGS: 34 14:00:07 -233.567452 5.1547 BFGS: 35 14:00:07 -234.360077 5.4356 BFGS: 36 14:00:07 -235.253638 5.6576 BFGS: 37 14:00:07 -236.240915 5.7510 BFGS: 38 14:00:07 -237.291194 5.6898 BFGS: 39 14:00:07 -238.342283 5.3363 BFGS: 40 14:00:07 -239.419971 4.5719 BFGS: 41 14:00:08 -240.391449 3.4451 BFGS: 42 14:00:08 -241.273650 2.3319 BFGS: 43 14:00:08 -242.083380 2.9340 BFGS: 44 14:00:08 -242.843504 4.1480 BFGS: 45 14:00:08 -243.554920 5.0137 BFGS: 46 14:00:08 -244.229765 5.6778 BFGS: 47 14:00:08 -244.895735 5.8388 BFGS: 48 14:00:08 -245.548004 5.7417 BFGS: 49 14:00:09 -246.152615 3.9766 BFGS: 50 14:00:09 -246.691685 5.4875 BFGS: 51 14:00:09 -247.305326 3.5399 BFGS: 52 14:00:09 -247.932167 2.8676 BFGS: 53 14:00:09 -248.731541 3.1648 BFGS: 54 14:00:09 -249.748335 3.0994 BFGS: 55 14:00:09 -251.115144 5.3271 BFGS: 56 14:00:09 -252.598206 7.1506 BFGS: 57 14:00:10 -255.036177 6.8333 BFGS: 58 14:00:10 -258.349905 8.4835 BFGS: 59 14:00:10 -262.372557 10.5776 BFGS: 60 14:00:10 -267.030591 11.9158 BFGS: 61 14:00:10 -271.915164 10.7951 BFGS: 62 14:00:10 -276.131798 5.9896 BFGS: 63 14:00:11 -278.576338 5.6292 BFGS: 64 14:00:11 -280.596320 6.2910 BFGS: 65 14:00:11 -282.697756 7.9801 BFGS: 66 14:00:11 -284.935019 9.2104 BFGS: 67 14:00:11 -287.053962 10.6124 BFGS: 68 14:00:11 -289.072870 11.9517 BFGS: 69 14:00:12 -291.042530 13.2796 BFGS: 70 14:00:12 -292.997501 14.6436 BFGS: 71 14:00:12 -294.958964 16.0876 BFGS: 72 14:00:12 -296.927059 17.6771 BFGS: 73 14:00:13 -298.878821 19.4541 BFGS: 74 14:00:13 -300.760669 21.5077 BFGS: 75 14:00:13 -302.496119 23.9721 BFGS: 76 14:00:13 -304.017116 26.9799 BFGS: 77 14:00:14 -305.358786 30.5305 BFGS: 78 14:00:14 -306.838929 34.3186 BFGS: 79 14:00:14 -308.235287 38.4970 BFGS: 80 14:00:14 -309.892303 41.9202 BFGS: 81 14:00:14 -311.612206 44.8091 BFGS: 82 14:00:15 -313.495135 46.8458 BFGS: 83 14:00:15 -315.368244 48.2885 BFGS: 84 14:00:15 -317.102737 49.1050 BFGS: 85 14:00:15 -318.739447 49.4672 BFGS: 86 14:00:15 -320.300322 49.6016 BFGS: 87 14:00:15 -321.816635 49.5319 BFGS: 88 14:00:16 -323.320260 49.3661 BFGS: 89 14:00:16 -324.806376 49.1996 BFGS: 90 14:00:16 -326.294574 48.8920 BFGS: 91 14:00:16 -327.765990 48.6861 BFGS: 92 14:00:16 -329.283529 48.1435 BFGS: 93 14:00:16 -330.788457 48.0257 BFGS: 94 14:00:16 -332.402884 47.2507 BFGS: 95 14:00:16 -333.989050 47.0865 BFGS: 96 14:00:17 -335.680429 46.3963 BFGS: 97 14:00:17 -337.364240 46.0463 BFGS: 98 14:00:17 -339.144134 45.4091 BFGS: 99 14:00:17 -340.951307 44.9232 BFGS: 100 14:00:17 -342.857280 44.2873 BFGS: 101 14:00:17 -344.829744 43.6918 BFGS: 102 14:00:18 -346.922600 42.9942 BFGS: 103 14:00:18 -349.112533 42.3105 BFGS: 104 14:00:18 -351.470119 41.5114 BFGS: 105 14:00:18 -353.955649 40.7249 BFGS: 106 14:00:19 -356.727748 39.6932 BFGS: 107 14:00:19 -359.714303 38.6074 BFGS: 108 14:00:19 -362.947417 37.1374 BFGS: 109 14:00:20 -365.924266 35.5988 BFGS: 110 14:00:20 -368.953586 33.3641 BFGS: 111 14:00:20 -371.630684 30.7556 BFGS: 112 14:00:20 -374.579105 26.0754 BFGS: 113 14:00:21 -376.612638 21.6286 BFGS: 114 14:00:21 -378.027687 16.5380 BFGS: 115 14:00:21 -379.207110 11.9405 BFGS: 116 14:00:21 -379.828497 11.3213 BFGS: 117 14:00:22 -380.421864 10.5810 BFGS: 118 14:00:22 -380.953604 10.2783 BFGS: 119 14:00:22 -381.491950 9.8633 BFGS: 120 14:00:22 -382.021553 9.7442 BFGS: 121 14:00:23 -382.567316 9.5569 BFGS: 122 14:00:23 -383.119521 9.5495 BFGS: 123 14:00:23 -383.685568 9.5970 BFGS: 124 14:00:23 -384.268877 9.9304 BFGS: 125 14:00:24 -384.843740 9.9879 BFGS: 126 14:00:24 -385.478745 10.4228 BFGS: 127 14:00:24 -386.127248 11.6062 BFGS: 128 14:00:24 -386.775104 11.2757 BFGS: 129 14:00:25 -387.395775 10.8640 BFGS: 130 14:00:25 -388.192306 11.3879 BFGS: 131 14:00:25 -388.953700 11.8029 BFGS: 132 14:00:25 -389.708068 12.1603 BFGS: 133 14:00:26 -390.448531 12.5640 BFGS: 134 14:00:26 -391.169687 12.8183 BFGS: 135 14:00:26 -391.867984 12.9500 BFGS: 136 14:00:26 -392.539127 12.9585 BFGS: 137 14:00:27 -393.179912 12.8660 BFGS: 138 14:00:27 -393.787504 12.6696 BFGS: 139 14:00:27 -394.360699 12.3383 BFGS: 140 14:00:27 -394.897815 11.9031 BFGS: 141 14:00:28 -395.397436 11.3169 BFGS: 142 14:00:28 -395.859129 10.5944 BFGS: 143 14:00:28 -396.283463 9.6790 BFGS: 144 14:00:28 -396.667435 8.5524 BFGS: 145 14:00:29 -397.020210 7.0727 BFGS: 146 14:00:29 -397.350404 5.2846 BFGS: 147 14:00:29 -397.613570 4.2719 BFGS: 148 14:00:29 -397.890561 3.3860 BFGS: 149 14:00:30 -398.107141 3.0391 BFGS: 150 14:00:30 -398.247425 2.6823 BFGS: 151 14:00:30 -398.344251 2.8862 BFGS: 152 14:00:30 -398.410576 3.5082 BFGS: 153 14:00:31 -398.444730 3.6411 BFGS: 154 14:00:31 -398.511395 3.9074 BFGS: 155 14:00:31 -398.578933 4.2231 BFGS: 156 14:00:31 -398.654996 4.5472 BFGS: 157 14:00:32 -398.719226 4.6546 BFGS: 158 14:00:32 -398.783042 4.6820 BFGS: 159 14:00:32 -398.839447 4.7293 BFGS: 160 14:00:32 -398.888874 4.8117 BFGS: 161 14:00:33 -398.938005 4.9404 BFGS: 162 14:00:33 -398.987350 5.1505 BFGS: 163 14:00:33 -399.020467 5.2782 BFGS: 164 14:00:33 -399.036070 5.3843 BFGS: 165 14:00:33 -399.043420 5.3806 BFGS: 166 14:00:34 -399.046787 5.3040 BFGS: 167 14:00:34 -399.048306 5.2166 BFGS: 168 14:00:34 -399.049309 5.1303 BFGS: 169 14:00:35 -399.049841 5.0940 BFGS: 170 14:00:35 -399.050300 5.0664 BFGS: 171 14:00:35 -399.050481 5.0619 BFGS: 172 14:00:35 -399.050581 5.0863 BFGS: 173 14:00:35 -399.050615 5.0987 BFGS: 174 14:00:36 -399.050651 5.1213 BFGS: 175 14:00:36 -399.050669 5.1278 BFGS: 176 14:00:36 -399.050772 5.1506 BFGS: 177 14:00:36 -399.050967 5.1754 BFGS: 178 14:00:36 -399.051531 5.2174 BFGS: 179 14:00:37 -399.052934 5.2792 BFGS: 180 14:00:37 -399.056647 5.3779 BFGS: 181 14:00:37 -399.066252 5.5332 BFGS: 182 14:00:37 -399.091291 5.7813 BFGS: 183 14:00:38 -399.156447 6.1786 BFGS: 184 14:00:38 -399.264719 6.5550 BFGS: 185 14:00:38 -399.387189 6.8172 BFGS: 186 14:00:38 -399.522038 7.0187 BFGS: 187 14:00:38 -399.666520 7.1807 BFGS: 188 14:00:38 -399.818223 7.3187 BFGS: 189 14:00:39 -399.976363 7.4397 BFGS: 190 14:00:39 -400.138799 7.5489 BFGS: 191 14:00:39 -400.305527 7.6495 BFGS: 192 14:00:40 -400.476688 7.7365 BFGS: 193 14:00:40 -400.650874 7.8159 BFGS: 194 14:00:40 -400.821817 7.9258 BFGS: 195 14:00:41 -400.990988 8.0455 BFGS: 196 14:00:41 -401.157713 8.1846 BFGS: 197 14:00:41 -401.321102 8.3412 BFGS: 198 14:00:42 -401.479187 8.5162 BFGS: 199 14:00:42 -401.631780 8.7102 BFGS: 200 14:00:42 -401.778403 8.9195 BFGS: 201 14:00:42 -401.919875 9.1374 BFGS: 202 14:00:43 -402.059205 9.3558 BFGS: 203 14:00:43 -402.198750 9.5634 BFGS: 204 14:00:43 -402.340117 9.7591 BFGS: 205 14:00:43 -402.484640 9.9406 BFGS: 206 14:00:43 -402.632044 10.1101 BFGS: 207 14:00:43 -402.784425 10.2632 BFGS: 208 14:00:43 -402.941559 10.3936 BFGS: 209 14:00:44 -403.104251 10.5184 BFGS: 210 14:00:44 -403.273016 10.6241 BFGS: 211 14:00:44 -403.449174 10.7120 BFGS: 212 14:00:44 -403.630448 10.7847 BFGS: 213 14:00:44 -403.821236 10.8395 BFGS: 214 14:00:44 -404.019470 10.8740 BFGS: 215 14:00:44 -404.225718 10.8968 BFGS: 216 14:00:44 -404.441210 10.8939 BFGS: 217 14:00:44 -404.666794 10.8655 BFGS: 218 14:00:44 -404.901218 10.8213 BFGS: 219 14:00:44 -405.146887 10.7506 BFGS: 220 14:00:44 -405.402094 10.6553 BFGS: 221 14:00:44 -405.668467 10.5349 BFGS: 222 14:00:44 -405.945340 10.3841 BFGS: 223 14:00:44 -406.233965 10.1994 BFGS: 224 14:00:45 -406.532798 9.9820 BFGS: 225 14:00:45 -406.842706 9.7246 BFGS: 226 14:00:45 -407.163616 9.4200 BFGS: 227 14:00:45 -407.498623 9.0517 BFGS: 228 14:00:45 -407.839121 8.6318 BFGS: 229 14:00:45 -408.189538 8.1290 BFGS: 230 14:00:45 -408.553507 7.5197 BFGS: 231 14:00:45 -408.927063 6.7743 BFGS: 232 14:00:46 -409.313631 6.7689 BFGS: 233 14:00:46 -409.718620 6.8419 BFGS: 234 14:00:46 -410.158515 6.9111 BFGS: 235 14:00:46 -410.701556 7.1099 BFGS: 236 14:00:46 -411.459184 7.6846 BFGS: 237 14:00:46 -411.890415 4.1135 BFGS: 238 14:00:46 -412.189802 1.4550 BFGS: 239 14:00:47 -412.300806 0.7056 BFGS: 240 14:00:47 -412.329128 0.4694 BFGS: 241 14:00:47 -412.332510 0.2541 BFGS: 242 14:00:47 -412.333732 0.1082 BFGS: 243 14:00:47 -412.333891 0.0392 BFGS: 244 14:00:47 -412.333907 0.0170 BFGS: 245 14:00:47 -412.333914 0.0180 BFGS: 246 14:00:48 -412.333916 0.0175 BFGS: 247 14:00:48 -412.333917 0.0169 BFGS: 248 14:00:48 -412.333918 0.0201 BFGS: 249 14:00:48 -412.333918 0.0202 BFGS: 250 14:00:48 -412.333920 0.0214 BFGS: 251 14:00:48 -412.333923 0.0210 BFGS: 252 14:00:48 -412.333931 0.0198 BFGS: 253 14:00:49 -412.333941 0.0194 BFGS: 254 14:00:49 -412.333949 0.0113 BFGS: 255 14:00:49 -412.333952 0.0029 BFGS: 256 14:00:49 -412.333952 0.0004 BFGS: 257 14:00:49 -412.333952 0.0001 BFGS: 258 14:00:49 -412.333952 0.0000 BFGS: 259 14:00:50 -412.333952 0.0000 BFGS: 260 14:00:50 -412.333952 0.0000 BFGS: 261 14:00:50 -412.333952 0.0000 BFGS: 262 14:00:50 -412.333952 0.0000 Minimization converged after 262 steps. Maximum force component: 1.7762162189409088e-09 eV/Angstrom Maximum stress component: 1.1557023194580874e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.33333330e-01 6.66666670e-01 3.91887159e-01] [6.66666663e-01 3.33333337e-01 8.91887159e-01] [3.33333330e-01 6.66666670e-01 5.70874809e-02] [6.66666663e-01 3.33333337e-01 5.57087481e-01] [8.42535008e-01 1.57464992e-01 1.46755154e-01] [8.42535008e-01 6.85070026e-01 1.46755154e-01] [3.14929974e-01 1.57464992e-01 1.46755154e-01] [1.57464985e-01 8.42535015e-01 6.46755154e-01] [1.57464985e-01 3.14929980e-01 6.46755154e-01] [6.85070020e-01 8.42535015e-01 6.46755154e-01] [9.99999997e-01 3.33333350e-09 3.33165539e-01] [9.99999997e-01 3.33333350e-09 8.33165539e-01] [9.99999997e-01 3.33333350e-09 9.71406106e-01] [9.99999997e-01 3.33333350e-09 4.71406106e-01] [3.33333330e-01 6.66666670e-01 7.83918884e-01] [6.66666663e-01 3.33333337e-01 2.83918884e-01] [8.91645647e-01 1.08354353e-01 8.53644258e-01] [8.91645647e-01 7.83291303e-01 8.53644258e-01] [2.16708697e-01 1.08354353e-01 8.53644258e-01] [1.08354347e-01 8.91645653e-01 3.53644258e-01] [1.08354347e-01 2.16708704e-01 3.53644258e-01] [7.83291296e-01 8.91645653e-01 3.53644258e-01] [5.32972763e-01 4.67027237e-01 3.43657127e-01] [5.32972763e-01 6.59455368e-02 3.43657127e-01] [9.34054463e-01 4.67027237e-01 3.43657127e-01] [4.67027230e-01 5.32972770e-01 8.43657127e-01] [4.67027230e-01 9.34054470e-01 8.43657127e-01] [6.59455302e-02 5.32972770e-01 8.43657127e-01]] cellpar = Cell([[5.161919569316721, 4.879281043334278e-17, -1.7161371114328026e-35], [-2.5809597846583605, 4.470353479320322, -2.288270275656129e-35], [-2.9026078192068336e-35, 3.0718041691992034e-35, 7.105154711185902]]) forces = [[-7.05819668e-29 4.70198279e-29 -1.77621622e-09] [ 3.52909834e-29 -2.35099139e-29 -1.77621622e-09] [ 1.05194277e-29 -4.11423494e-30 -1.04120490e-10] [-1.39127915e-29 5.28973064e-30 -1.04120490e-10] [-1.27490937e-09 7.36069267e-10 9.59962973e-10] [ 3.53073713e-26 -1.47213853e-09 9.59962973e-10] [ 1.27490937e-09 7.36069267e-10 9.59962973e-10] [ 1.27490937e-09 -7.36069267e-10 9.59962973e-10] [-1.68739865e-25 1.47213853e-09 9.59962973e-10] [-1.27490937e-09 -7.36069267e-10 9.59962973e-10] [ 5.97232026e-29 4.70198279e-29 1.03777336e-10] [-2.17175282e-29 1.12847587e-28 1.03777336e-10] [ 1.08587641e-29 -1.88079312e-29 1.74647923e-09] [-2.03601827e-30 3.52648709e-30 1.74647923e-09] [-1.55076725e-28 4.29055930e-29 -2.78574139e-10] [ 5.42938206e-29 -9.40396558e-29 -2.78574139e-10] [ 3.70237124e-10 -2.13756503e-10 -7.53279855e-10] [-2.23394599e-26 4.27513006e-10 -7.53279855e-10] [-3.70237124e-10 -2.13756503e-10 -7.53279855e-10] [-3.70237124e-10 2.13756503e-10 -7.53279855e-10] [ 2.23394599e-26 -4.27513006e-10 -7.53279855e-10] [ 3.70237124e-10 2.13756503e-10 -7.53279855e-10] [ 7.80082086e-11 -4.50380602e-11 -1.03800446e-10] [-1.10720231e-26 9.00761204e-11 -1.03800446e-10] [-7.80082086e-11 -4.50380602e-11 -1.03800446e-10] [-7.80082086e-11 4.50380602e-11 -1.03800446e-10] [-1.85267398e-27 -9.00761204e-11 -1.03800446e-10] [ 7.80082086e-11 4.50380602e-11 -1.03800446e-10]] stress = [ 1.15570232e-11 1.15570232e-11 -6.16483028e-12 6.62298486e-32 -1.14713463e-31 -2.18547928e-27] energy per atom = -14.726212578446487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0