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 15:41:39 -207.259448 12.815422 BFGS: 1 15:41:39 -210.013121 6.939294 BFGS: 2 15:41:40 -212.363165 9.001325 BFGS: 3 15:41:40 -214.527925 6.004571 BFGS: 4 15:41:40 -215.856196 5.776832 BFGS: 5 15:41:40 -216.869955 5.500448 BFGS: 6 15:41:40 -217.761175 5.308737 BFGS: 7 15:41:40 -218.573281 5.103505 BFGS: 8 15:41:40 -219.329721 4.934558 BFGS: 9 15:41:40 -220.044349 4.751276 BFGS: 10 15:41:40 -220.725061 4.599045 BFGS: 11 15:41:40 -221.379350 4.433625 BFGS: 12 15:41:40 -222.010157 4.292252 BFGS: 13 15:41:40 -222.622507 4.151392 BFGS: 14 15:41:40 -223.219259 4.023525 BFGS: 15 15:41:40 -223.803514 3.884691 BFGS: 16 15:41:40 -224.378522 3.763059 BFGS: 17 15:41:40 -224.947953 3.637282 BFGS: 18 15:41:40 -225.516215 3.523734 BFGS: 19 15:41:40 -226.087855 3.408102 BFGS: 20 15:41:40 -226.664565 3.294632 BFGS: 21 15:41:40 -227.170940 3.213774 BFGS: 22 15:41:40 -227.653355 3.279588 BFGS: 23 15:41:40 -228.113339 3.293759 BFGS: 24 15:41:40 -228.569820 3.279375 BFGS: 25 15:41:40 -229.013873 3.254542 BFGS: 26 15:41:40 -229.447766 3.206482 BFGS: 27 15:41:41 -229.883069 3.197914 BFGS: 28 15:41:41 -230.319184 3.442420 BFGS: 29 15:41:41 -230.759312 3.691521 BFGS: 30 15:41:41 -231.222735 3.958198 BFGS: 31 15:41:41 -231.721207 4.243449 BFGS: 32 15:41:41 -232.268028 4.544459 BFGS: 33 15:41:41 -232.872821 4.847806 BFGS: 34 15:41:41 -233.567452 5.154652 BFGS: 35 15:41:41 -234.360077 5.435601 BFGS: 36 15:41:41 -235.253638 5.657570 BFGS: 37 15:41:41 -236.240915 5.751036 BFGS: 38 15:41:41 -237.291194 5.689760 BFGS: 39 15:41:41 -238.342283 5.336250 BFGS: 40 15:41:41 -239.419971 4.571874 BFGS: 41 15:41:41 -240.391449 3.445093 BFGS: 42 15:41:41 -241.273650 2.331866 BFGS: 43 15:41:41 -242.083380 2.934034 BFGS: 44 15:41:41 -242.843504 4.148015 BFGS: 45 15:41:41 -243.554920 5.013743 BFGS: 46 15:41:41 -244.229765 5.677782 BFGS: 47 15:41:41 -244.895735 5.838849 BFGS: 48 15:41:41 -245.548004 5.741726 BFGS: 49 15:41:42 -246.152615 3.976591 BFGS: 50 15:41:42 -246.691685 5.487547 BFGS: 51 15:41:42 -247.305326 3.539867 BFGS: 52 15:41:42 -247.932167 2.867649 BFGS: 53 15:41:42 -248.731541 3.164824 BFGS: 54 15:41:42 -249.748335 3.099367 BFGS: 55 15:41:42 -251.115144 5.327083 BFGS: 56 15:41:42 -252.598206 7.150634 BFGS: 57 15:41:42 -255.036177 6.833328 BFGS: 58 15:41:42 -258.349905 8.483537 BFGS: 59 15:41:42 -262.372557 10.577605 BFGS: 60 15:41:42 -267.030591 11.915772 BFGS: 61 15:41:42 -271.915164 10.795082 BFGS: 62 15:41:43 -276.131798 5.989605 BFGS: 63 15:41:43 -278.576338 5.629228 BFGS: 64 15:41:43 -280.596320 6.290966 BFGS: 65 15:41:43 -282.697756 7.980061 BFGS: 66 15:41:43 -284.935019 9.210397 BFGS: 67 15:41:43 -287.053962 10.612374 BFGS: 68 15:41:43 -289.072870 11.951657 BFGS: 69 15:41:43 -291.042530 13.279553 BFGS: 70 15:41:43 -292.997501 14.643608 BFGS: 71 15:41:43 -294.958964 16.087614 BFGS: 72 15:41:43 -296.927059 17.677150 BFGS: 73 15:41:43 -298.878820 19.454146 BFGS: 74 15:41:43 -300.760668 21.507707 BFGS: 75 15:41:43 -302.496117 23.972120 BFGS: 76 15:41:43 -304.017113 26.979863 BFGS: 77 15:41:44 -305.358783 30.530521 BFGS: 78 15:41:44 -306.838928 34.318576 BFGS: 79 15:41:44 -308.235284 38.497042 BFGS: 80 15:41:44 -309.892433 41.919868 BFGS: 81 15:41:45 -311.612397 44.808826 BFGS: 82 15:41:45 -313.495288 46.845915 BFGS: 83 15:41:45 -315.368601 48.289388 BFGS: 84 15:41:45 -317.103281 49.106492 BFGS: 85 15:41:46 -318.740138 49.469214 BFGS: 86 15:41:46 -320.301121 49.603888 BFGS: 87 15:41:46 -321.817510 49.534391 BFGS: 88 15:41:46 -323.321191 49.368724 BFGS: 89 15:41:46 -324.807345 49.202389 BFGS: 90 15:41:46 -326.295574 48.894842 BFGS: 91 15:41:46 -327.767003 48.689031 BFGS: 92 15:41:46 -329.284566 48.146273 BFGS: 93 15:41:46 -330.789486 48.028611 BFGS: 94 15:41:46 -332.403921 47.253458 BFGS: 95 15:41:46 -333.990075 47.089188 BFGS: 96 15:41:46 -335.681424 46.399035 BFGS: 97 15:41:46 -337.365229 46.048848 BFGS: 98 15:41:47 -339.145095 45.411546 BFGS: 99 15:41:47 -340.952274 44.925537 BFGS: 100 15:41:47 -342.858240 44.289518 BFGS: 101 15:41:47 -344.830737 43.693812 BFGS: 102 15:41:47 -346.923621 42.996035 BFGS: 103 15:41:47 -349.113635 42.312157 BFGS: 104 15:41:47 -351.471310 41.512876 BFGS: 105 15:41:47 -353.957010 40.726076 BFGS: 106 15:41:47 -356.729320 39.694249 BFGS: 107 15:41:47 -359.716243 38.608154 BFGS: 108 15:41:47 -362.948808 37.138353 BFGS: 109 15:41:47 -365.925181 35.600054 BFGS: 110 15:41:47 -368.953807 33.366301 BFGS: 111 15:41:47 -371.630459 30.758728 BFGS: 112 15:41:47 -374.577927 26.082025 BFGS: 113 15:41:47 -376.611732 21.637376 BFGS: 114 15:41:47 -378.028322 16.545868 BFGS: 115 15:41:47 -379.208041 11.948305 BFGS: 116 15:41:48 -379.829986 11.325947 BFGS: 117 15:41:48 -380.423859 10.584552 BFGS: 118 15:41:48 -380.955835 10.281094 BFGS: 119 15:41:48 -381.494348 9.865413 BFGS: 120 15:41:48 -382.024048 9.745676 BFGS: 121 15:41:48 -382.569887 9.557378 BFGS: 122 15:41:48 -383.122124 9.548748 BFGS: 123 15:41:48 -383.688169 9.594095 BFGS: 124 15:41:48 -384.271020 9.915955 BFGS: 125 15:41:48 -384.845312 9.976481 BFGS: 126 15:41:48 -385.478276 10.338885 BFGS: 127 15:41:48 -386.128260 11.608617 BFGS: 128 15:41:48 -386.776315 11.363000 BFGS: 129 15:41:48 -387.351346 10.947588 BFGS: 130 15:41:48 -388.069945 10.842167 BFGS: 131 15:41:48 -388.816675 11.267863 BFGS: 132 15:41:48 -389.556759 11.368050 BFGS: 133 15:41:49 -390.294193 11.326872 BFGS: 134 15:41:49 -391.021853 11.161709 BFGS: 135 15:41:49 -391.734904 10.873215 BFGS: 136 15:41:49 -392.426490 10.469037 BFGS: 137 15:41:49 -393.092980 9.942346 BFGS: 138 15:41:49 -393.731380 9.518640 BFGS: 139 15:41:49 -394.337763 9.518332 BFGS: 140 15:41:49 -394.909378 9.411592 BFGS: 141 15:41:49 -395.442686 9.185122 BFGS: 142 15:41:49 -395.935549 8.814669 BFGS: 143 15:41:49 -396.385721 8.281601 BFGS: 144 15:41:49 -396.787207 7.533702 BFGS: 145 15:41:49 -397.142288 6.461349 BFGS: 146 15:41:49 -397.449470 4.813284 BFGS: 147 15:41:50 -397.664629 3.746198 BFGS: 148 15:41:50 -397.854829 3.172323 BFGS: 149 15:41:50 -398.064285 2.832471 BFGS: 150 15:41:50 -398.193851 3.270205 BFGS: 151 15:41:50 -398.288251 3.799184 BFGS: 152 15:41:50 -398.355127 3.918399 BFGS: 153 15:41:50 -398.404328 4.164358 BFGS: 154 15:41:50 -398.459504 4.344136 BFGS: 155 15:41:50 -398.556738 4.391388 BFGS: 156 15:41:50 -398.640532 4.330548 BFGS: 157 15:41:50 -398.704807 4.144224 BFGS: 158 15:41:50 -398.760737 4.172767 BFGS: 159 15:41:50 -398.822290 4.441013 BFGS: 160 15:41:50 -398.876417 4.683670 BFGS: 161 15:41:51 -398.915153 4.856092 BFGS: 162 15:41:51 -398.948968 4.990662 BFGS: 163 15:41:51 -398.976001 5.135929 BFGS: 164 15:41:51 -398.993708 5.199810 BFGS: 165 15:41:51 -399.002715 5.191109 BFGS: 166 15:41:51 -399.006955 5.101234 BFGS: 167 15:41:51 -399.008894 5.022541 BFGS: 168 15:41:51 -399.009786 4.984200 BFGS: 169 15:41:51 -399.010252 4.974426 BFGS: 170 15:41:51 -399.010472 4.965136 BFGS: 171 15:41:51 -399.010594 4.960911 BFGS: 172 15:41:52 -399.010637 4.961049 BFGS: 173 15:41:52 -399.010673 4.980094 BFGS: 174 15:41:52 -399.010685 4.984709 BFGS: 175 15:41:52 -399.010779 5.008290 BFGS: 176 15:41:52 -399.010956 5.035492 BFGS: 177 15:41:52 -399.011487 5.086386 BFGS: 178 15:41:52 -399.012815 5.174564 BFGS: 179 15:41:52 -399.016157 5.298782 BFGS: 180 15:41:53 -399.025554 5.519342 BFGS: 181 15:41:53 -399.049669 5.874770 BFGS: 182 15:41:53 -399.111397 6.447316 BFGS: 183 15:41:53 -399.192925 6.888367 BFGS: 184 15:41:53 -399.293756 7.245534 BFGS: 185 15:41:53 -399.408689 7.547082 BFGS: 186 15:41:53 -399.535009 7.813030 BFGS: 187 15:41:53 -399.670134 8.052451 BFGS: 188 15:41:53 -399.812394 8.271911 BFGS: 189 15:41:53 -399.960620 8.475509 BFGS: 190 15:41:53 -400.112133 8.672723 BFGS: 191 15:41:53 -400.268914 8.855621 BFGS: 192 15:41:53 -400.428754 9.028560 BFGS: 193 15:41:53 -400.591978 9.193713 BFGS: 194 15:41:53 -400.758218 9.350481 BFGS: 195 15:41:53 -400.925815 9.505308 BFGS: 196 15:41:54 -401.097733 9.658529 BFGS: 197 15:41:54 -401.271275 9.795767 BFGS: 198 15:41:54 -401.445993 9.927747 BFGS: 199 15:41:54 -401.624411 10.057477 BFGS: 200 15:41:54 -401.803808 10.179212 BFGS: 201 15:41:54 -401.985944 10.295079 BFGS: 202 15:41:54 -402.169405 10.405660 BFGS: 203 15:41:54 -402.354990 10.505766 BFGS: 204 15:41:54 -402.541776 10.608031 BFGS: 205 15:41:54 -402.730372 10.702556 BFGS: 206 15:41:54 -402.920530 10.789559 BFGS: 207 15:41:54 -403.112064 10.874273 BFGS: 208 15:41:54 -403.304036 10.954500 BFGS: 209 15:41:54 -403.499005 11.026019 BFGS: 210 15:41:54 -403.694563 11.093192 BFGS: 211 15:41:54 -403.892328 11.150531 BFGS: 212 15:41:54 -404.089091 11.208786 BFGS: 213 15:41:54 -404.289350 11.255258 BFGS: 214 15:41:54 -404.488849 11.296909 BFGS: 215 15:41:55 -404.689981 11.329393 BFGS: 216 15:41:55 -404.891881 11.357827 BFGS: 217 15:41:55 -405.094983 11.375716 BFGS: 218 15:41:55 -405.298775 11.384481 BFGS: 219 15:41:55 -405.503317 11.383640 BFGS: 220 15:41:55 -405.708193 11.374725 BFGS: 221 15:41:55 -405.913563 11.355845 BFGS: 222 15:41:55 -406.120007 11.321698 BFGS: 223 15:41:55 -406.324731 11.281183 BFGS: 224 15:41:55 -406.533068 11.216796 BFGS: 225 15:41:55 -406.738536 11.142740 BFGS: 226 15:41:55 -406.947336 11.039918 BFGS: 227 15:41:55 -407.149702 10.940393 BFGS: 228 15:41:55 -407.360196 10.792903 BFGS: 229 15:41:55 -407.561748 10.641684 BFGS: 230 15:41:55 -407.772646 10.434300 BFGS: 231 15:41:55 -407.972518 10.232687 BFGS: 232 15:41:55 -408.184172 9.950775 BFGS: 233 15:41:56 -408.384559 9.663246 BFGS: 234 15:41:56 -408.596665 9.278945 BFGS: 235 15:41:56 -408.799027 8.880942 BFGS: 236 15:41:56 -409.017272 8.344970 BFGS: 237 15:41:56 -409.229294 7.774153 BFGS: 238 15:41:56 -409.470371 6.975526 BFGS: 239 15:41:56 -409.714318 6.167066 BFGS: 240 15:41:56 -410.046850 5.520444 BFGS: 241 15:41:56 -410.433258 4.832323 BFGS: 242 15:41:56 -410.983886 4.933058 BFGS: 243 15:41:56 -411.515177 3.672420 BFGS: 244 15:41:56 -411.696983 3.173566 BFGS: 245 15:41:56 -411.877540 2.660799 BFGS: 246 15:41:56 -412.019466 2.151713 BFGS: 247 15:41:56 -412.137351 1.705453 BFGS: 248 15:41:56 -412.223749 1.242568 BFGS: 249 15:41:56 -412.286013 0.820969 BFGS: 250 15:41:56 -412.321618 0.396237 BFGS: 251 15:41:57 -412.333716 0.114997 BFGS: 252 15:41:57 -412.333862 0.077975 BFGS: 253 15:41:57 -412.333918 0.028544 BFGS: 254 15:41:57 -412.333951 0.004230 BFGS: 255 15:41:57 -412.333952 0.002076 BFGS: 256 15:41:57 -412.333952 0.000921 BFGS: 257 15:41:57 -412.333952 0.000406 BFGS: 258 15:41:57 -412.333952 0.000105 BFGS: 259 15:41:57 -412.333952 0.000025 BFGS: 260 15:41:57 -412.333952 0.000010 BFGS: 261 15:41:57 -412.333952 0.000004 BFGS: 262 15:41:57 -412.333952 0.000002 BFGS: 263 15:41:57 -412.333952 0.000001 BFGS: 264 15:41:57 -412.333952 0.000001 BFGS: 265 15:41:57 -412.333952 0.000000 BFGS: 266 15:41:57 -412.333952 0.000000 BFGS: 267 15:41:58 -412.333952 0.000000 BFGS: 268 15:41:58 -412.333952 0.000000 BFGS: 269 15:41:58 -412.333952 0.000000 BFGS: 270 15:41:58 -412.333952 0.000000 Minimization converged after 270 steps. Maximum force component: 1.291973533940825e-08 eV/Angstrom Maximum stress component: 3.145643397742888e-10 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 3.91894494e-01] [6.66666663e-01 3.33333337e-01 8.91894494e-01] [3.33333330e-01 6.66666670e-01 5.70948160e-02] [6.66666663e-01 3.33333337e-01 5.57094816e-01] [8.42535008e-01 1.57464992e-01 1.46762489e-01] [8.42535008e-01 6.85070026e-01 1.46762489e-01] [3.14929974e-01 1.57464992e-01 1.46762489e-01] [1.57464985e-01 8.42535015e-01 6.46762489e-01] [1.57464985e-01 3.14929980e-01 6.46762489e-01] [6.85070020e-01 8.42535015e-01 6.46762489e-01] [9.99999997e-01 3.33333350e-09 3.33172875e-01] [9.99999997e-01 3.33333350e-09 8.33172875e-01] [9.99999997e-01 3.33333350e-09 9.71413441e-01] [9.99999997e-01 3.33333350e-09 4.71413441e-01] [3.33333330e-01 6.66666670e-01 7.83926219e-01] [6.66666663e-01 3.33333337e-01 2.83926219e-01] [8.91645647e-01 1.08354353e-01 8.53651593e-01] [8.91645647e-01 7.83291303e-01 8.53651593e-01] [2.16708697e-01 1.08354353e-01 8.53651593e-01] [1.08354347e-01 8.91645653e-01 3.53651593e-01] [1.08354347e-01 2.16708704e-01 3.53651593e-01] [7.83291296e-01 8.91645653e-01 3.53651593e-01] [5.32972763e-01 4.67027237e-01 3.43664462e-01] [5.32972763e-01 6.59455368e-02 3.43664462e-01] [9.34054463e-01 4.67027237e-01 3.43664462e-01] [4.67027230e-01 5.32972770e-01 8.43664462e-01] [4.67027230e-01 9.34054470e-01 8.43664462e-01] [6.59455302e-02 5.32972770e-01 8.43664462e-01]] cellpar = Cell([[5.161919569313738, 3.0076474654911514e-18, 9.828215295362923e-36], [-2.580959784656869, 4.470353479317726, 3.535257746804073e-36], [-3.6388330128228375e-35, 4.5421753181500395e-35, 7.105154711127833]]) forces = [[ 4.34350565e-29 -3.76158623e-29 1.29197353e-08] [-4.34350565e-29 8.25678310e-44 1.29197353e-08] [ 2.85042558e-29 -1.64569398e-29 -1.83811979e-09] [-2.71469103e-29 9.40396558e-30 -1.83811979e-09] [-7.00878197e-09 4.04652216e-09 -7.57311117e-09] [ 2.64016085e-25 -8.09304432e-09 -7.57311117e-09] [ 7.00878197e-09 4.04652216e-09 -7.57311117e-09] [ 7.00878197e-09 -4.04652216e-09 -7.57311117e-09] [-1.33147603e-24 8.09304432e-09 -7.57311117e-09] [-7.00878197e-09 -4.04652216e-09 -7.57311117e-09] [ 1.11302332e-28 -4.23178451e-29 -1.54424524e-09] [ 7.05819668e-29 1.03443621e-28 -1.54424524e-09] [ 1.49308007e-29 1.17549570e-29 -4.94946639e-09] [-2.44322193e-29 4.23178451e-29 -4.94946639e-09] [ 3.52909834e-28 -1.97483277e-28 4.75446938e-09] [-2.60610339e-28 1.50463449e-28 4.75446938e-09] [ 1.02339287e-09 -5.90856149e-10 1.91894754e-09] [ 2.42992619e-26 1.18171230e-09 1.91894754e-09] [-1.02339287e-09 -5.90856149e-10 1.91894754e-09] [-1.02339287e-09 5.90856149e-10 1.91894754e-09] [-2.42992619e-26 -1.18171230e-09 1.91894754e-09] [ 1.02339287e-09 5.90856149e-10 1.91894754e-09] [-5.09827004e-10 2.94348758e-10 2.54003580e-09] [-6.50737113e-26 -5.88697517e-10 2.54003580e-09] [ 5.09827004e-10 2.94348758e-10 2.54003580e-09] [ 5.09827004e-10 -2.94348758e-10 2.54003580e-09] [ 1.16772500e-25 5.88697517e-10 2.54003580e-09] [-5.09827004e-10 -2.94348758e-10 2.54003580e-09]] stress = [-2.99488653e-10 -2.99488653e-10 -3.14564340e-10 -1.54350563e-44 -7.15092094e-45 -6.10626150e-26] energy per atom = -14.726212578446484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0