element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oP28_57_de_cde Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9511', '3.3136119', '3.3872793', '0.74902933', '0.74815718', '0.37033396', '0.24782972', '0.21387772', '0.24909619', '0.11833693', '0.075820916', '0.25046931', '0.47887918', '0.11305171'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O', 'O'] representative atom coordinates = [[0.74815718 0.37033396 0.25 ] [0.24909619 0.11833693 0.07582092] [0.74902933 0.25 0. ] [0.24782972 0.21387772 0.25 ] [0.25046931 0.47887918 0.11305171]] spacegroup = 57 cell = [[2.9511, 0, 0], [0, 9.7788, 0], [0, 0, 9.9962]] ========================================= Step Time Energy fmax BFGS: 0 02:00:10 -239.780779 10.8662 BFGS: 1 02:00:10 -242.282038 10.8851 BFGS: 2 02:00:10 -244.257894 10.9130 BFGS: 3 02:00:10 -246.093683 10.9368 BFGS: 4 02:00:10 -247.870832 10.9488 BFGS: 5 02:00:10 -249.621588 10.9557 BFGS: 6 02:00:10 -251.358583 10.9571 BFGS: 7 02:00:10 -253.086750 10.9521 BFGS: 8 02:00:10 -254.807690 10.9411 BFGS: 9 02:00:10 -256.521976 10.9215 BFGS: 10 02:00:10 -258.226830 10.8934 BFGS: 11 02:00:10 -259.919214 10.8514 BFGS: 12 02:00:10 -261.598201 10.7979 BFGS: 13 02:00:10 -263.262475 10.7323 BFGS: 14 02:00:10 -264.911332 10.6574 BFGS: 15 02:00:10 -266.544045 10.5711 BFGS: 16 02:00:10 -268.161073 10.4692 BFGS: 17 02:00:10 -269.754074 10.3566 BFGS: 18 02:00:10 -271.314565 10.2359 BFGS: 19 02:00:10 -272.843830 10.1726 BFGS: 20 02:00:10 -274.342331 10.1305 BFGS: 21 02:00:10 -275.810772 10.0876 BFGS: 22 02:00:10 -277.248278 10.0304 BFGS: 23 02:00:10 -278.658045 9.9683 BFGS: 24 02:00:11 -280.039889 9.9015 BFGS: 25 02:00:11 -281.394216 9.8341 BFGS: 26 02:00:11 -282.721871 9.7602 BFGS: 27 02:00:11 -284.022616 9.6839 BFGS: 28 02:00:11 -285.296910 9.6085 BFGS: 29 02:00:11 -286.544912 9.5284 BFGS: 30 02:00:11 -287.766461 9.4469 BFGS: 31 02:00:11 -288.962159 9.3676 BFGS: 32 02:00:11 -290.132292 9.2859 BFGS: 33 02:00:11 -291.276741 9.2051 BFGS: 34 02:00:11 -292.397173 9.1312 BFGS: 35 02:00:11 -293.492119 9.0517 BFGS: 36 02:00:11 -294.563220 8.9763 BFGS: 37 02:00:11 -295.611057 8.9072 BFGS: 38 02:00:11 -296.636016 8.8394 BFGS: 39 02:00:11 -297.640346 8.7752 BFGS: 40 02:00:11 -298.624838 8.7169 BFGS: 41 02:00:11 -299.592305 8.6726 BFGS: 42 02:00:11 -300.543433 8.6297 BFGS: 43 02:00:11 -301.479409 8.5946 BFGS: 44 02:00:11 -302.401574 8.5689 BFGS: 45 02:00:11 -303.312634 8.5552 BFGS: 46 02:00:11 -304.215215 8.5480 BFGS: 47 02:00:11 -305.111123 8.5504 BFGS: 48 02:00:11 -306.003455 8.5609 BFGS: 49 02:00:11 -306.894841 8.5799 BFGS: 50 02:00:11 -307.787109 8.6052 BFGS: 51 02:00:11 -308.682189 8.6472 BFGS: 52 02:00:11 -309.579592 8.7037 BFGS: 53 02:00:11 -310.482829 8.7614 BFGS: 54 02:00:11 -311.394187 8.8389 BFGS: 55 02:00:11 -312.244005 8.9336 BFGS: 56 02:00:12 -313.185354 9.0284 BFGS: 57 02:00:12 -314.132917 9.1495 BFGS: 58 02:00:12 -315.095784 9.2824 BFGS: 59 02:00:12 -316.077902 9.4544 BFGS: 60 02:00:12 -317.081968 9.6288 BFGS: 61 02:00:12 -318.115437 9.8290 BFGS: 62 02:00:12 -319.184946 10.0531 BFGS: 63 02:00:12 -320.299701 10.3063 BFGS: 64 02:00:12 -321.469223 10.5874 BFGS: 65 02:00:12 -322.706701 10.9006 BFGS: 66 02:00:12 -324.025395 11.2487 BFGS: 67 02:00:12 -325.442834 11.6305 BFGS: 68 02:00:12 -326.976492 12.0317 BFGS: 69 02:00:12 -328.635900 12.4394 BFGS: 70 02:00:12 -330.417642 12.8430 BFGS: 71 02:00:12 -332.289056 13.1723 BFGS: 72 02:00:12 -334.153741 13.4070 BFGS: 73 02:00:12 -335.953728 13.4666 BFGS: 74 02:00:12 -337.479320 13.3508 BFGS: 75 02:00:12 -338.781005 13.1422 BFGS: 76 02:00:12 -339.914447 12.8925 BFGS: 77 02:00:12 -340.926400 12.6254 BFGS: 78 02:00:12 -341.843619 12.3504 BFGS: 79 02:00:12 -342.688174 12.0747 BFGS: 80 02:00:12 -343.468830 11.7888 BFGS: 81 02:00:12 -344.203191 11.5048 BFGS: 82 02:00:12 -344.889388 11.2114 BFGS: 83 02:00:12 -345.540550 10.9200 BFGS: 84 02:00:12 -346.153758 10.6318 BFGS: 85 02:00:12 -346.736856 10.3373 BFGS: 86 02:00:12 -347.290787 10.0518 BFGS: 87 02:00:13 -347.820541 9.7734 BFGS: 88 02:00:13 -348.327157 9.4999 BFGS: 89 02:00:13 -348.814206 9.2139 BFGS: 90 02:00:13 -349.282400 8.9478 BFGS: 91 02:00:13 -349.734527 8.6682 BFGS: 92 02:00:13 -350.171161 8.4144 BFGS: 93 02:00:13 -350.594750 8.1414 BFGS: 94 02:00:13 -351.005423 7.8957 BFGS: 95 02:00:13 -351.405199 7.6299 BFGS: 96 02:00:13 -351.794148 7.3943 BFGS: 97 02:00:13 -352.173953 7.1386 BFGS: 98 02:00:13 -352.544591 6.9089 BFGS: 99 02:00:13 -352.907316 6.6622 BFGS: 100 02:00:13 -353.262123 6.4390 BFGS: 101 02:00:13 -353.610188 6.2112 BFGS: 102 02:00:13 -353.951362 5.9925 BFGS: 103 02:00:13 -354.286931 5.7908 BFGS: 104 02:00:13 -354.616690 5.5884 BFGS: 105 02:00:13 -354.941404 5.3687 BFGS: 106 02:00:13 -355.260666 5.1641 BFGS: 107 02:00:13 -355.574981 4.9537 BFGS: 108 02:00:13 -355.884337 4.7563 BFGS: 109 02:00:13 -356.189121 4.5547 BFGS: 110 02:00:13 -356.489315 4.3648 BFGS: 111 02:00:13 -356.785241 4.1718 BFGS: 112 02:00:13 -357.076871 3.9897 BFGS: 113 02:00:13 -357.364735 3.8118 BFGS: 114 02:00:13 -357.648627 3.6379 BFGS: 115 02:00:13 -357.929140 3.4699 BFGS: 116 02:00:14 -358.206076 3.3058 BFGS: 117 02:00:14 -358.479298 3.1378 BFGS: 118 02:00:14 -358.748757 3.0982 BFGS: 119 02:00:14 -359.014650 3.1296 BFGS: 120 02:00:14 -359.276870 3.1533 BFGS: 121 02:00:14 -359.535747 3.1681 BFGS: 122 02:00:14 -359.791268 3.1749 BFGS: 123 02:00:14 -360.043428 3.1733 BFGS: 124 02:00:14 -360.292056 3.1638 BFGS: 125 02:00:14 -360.537449 3.1463 BFGS: 126 02:00:14 -360.779563 3.1193 BFGS: 127 02:00:14 -361.018329 3.0872 BFGS: 128 02:00:14 -361.253672 3.0461 BFGS: 129 02:00:14 -361.485807 2.9988 BFGS: 130 02:00:14 -361.715152 2.9427 BFGS: 131 02:00:14 -361.941555 2.8851 BFGS: 132 02:00:14 -362.165104 2.8154 BFGS: 133 02:00:14 -362.385935 2.7417 BFGS: 134 02:00:14 -362.603806 2.6678 BFGS: 135 02:00:14 -362.818973 2.5805 BFGS: 136 02:00:14 -363.031279 2.4875 BFGS: 137 02:00:14 -363.241309 2.3968 BFGS: 138 02:00:14 -363.448803 2.2904 BFGS: 139 02:00:14 -363.653980 2.1945 BFGS: 140 02:00:14 -363.857149 2.0930 BFGS: 141 02:00:14 -364.058478 1.9788 BFGS: 142 02:00:14 -364.257712 1.8636 BFGS: 143 02:00:14 -364.455098 1.7490 BFGS: 144 02:00:15 -364.650977 1.8256 BFGS: 145 02:00:15 -364.845869 1.9187 BFGS: 146 02:00:15 -365.039541 2.0067 BFGS: 147 02:00:15 -365.232209 2.0997 BFGS: 148 02:00:15 -365.424385 2.2045 BFGS: 149 02:00:15 -365.616081 2.2926 BFGS: 150 02:00:15 -365.807372 2.3805 BFGS: 151 02:00:15 -365.998541 2.4748 BFGS: 152 02:00:15 -366.191424 2.5704 BFGS: 153 02:00:15 -366.344348 2.6761 BFGS: 154 02:00:15 -366.542913 2.7591 BFGS: 155 02:00:15 -366.731582 2.8529 BFGS: 156 02:00:15 -366.924185 2.9447 BFGS: 157 02:00:15 -367.123085 3.0282 BFGS: 158 02:00:15 -367.326522 3.1038 BFGS: 159 02:00:15 -367.534585 3.1751 BFGS: 160 02:00:15 -367.747463 3.2450 BFGS: 161 02:00:15 -367.965607 3.3092 BFGS: 162 02:00:15 -368.188841 3.3642 BFGS: 163 02:00:15 -368.417980 3.4163 BFGS: 164 02:00:15 -368.652246 3.4624 BFGS: 165 02:00:15 -368.892263 3.5051 BFGS: 166 02:00:15 -369.137850 3.5423 BFGS: 167 02:00:15 -369.389165 3.5761 BFGS: 168 02:00:15 -369.646238 3.6076 BFGS: 169 02:00:15 -369.908933 3.6326 BFGS: 170 02:00:15 -370.177518 3.6538 BFGS: 171 02:00:15 -370.451517 3.6717 BFGS: 172 02:00:16 -370.730769 3.6846 BFGS: 173 02:00:16 -371.014777 3.6956 BFGS: 174 02:00:16 -371.303914 3.7015 BFGS: 175 02:00:16 -371.596989 3.7064 BFGS: 176 02:00:16 -371.895460 3.7059 BFGS: 177 02:00:16 -372.195519 3.7080 BFGS: 178 02:00:16 -372.456692 3.6641 BFGS: 179 02:00:16 -372.763086 3.6541 BFGS: 180 02:00:16 -373.080067 3.6304 BFGS: 181 02:00:16 -373.395728 3.6376 BFGS: 182 02:00:16 -373.711322 3.6432 BFGS: 183 02:00:16 -374.026864 3.6469 BFGS: 184 02:00:16 -374.342207 3.6488 BFGS: 185 02:00:16 -374.657039 3.6486 BFGS: 186 02:00:16 -374.970980 3.6847 BFGS: 187 02:00:16 -375.283888 3.9336 BFGS: 188 02:00:16 -375.595344 4.1823 BFGS: 189 02:00:16 -375.904898 4.4159 BFGS: 190 02:00:16 -376.211877 4.6486 BFGS: 191 02:00:16 -376.515769 4.8705 BFGS: 192 02:00:16 -376.816092 5.0866 BFGS: 193 02:00:16 -377.112322 5.2960 BFGS: 194 02:00:16 -377.404003 5.4957 BFGS: 195 02:00:16 -377.690513 5.6854 BFGS: 196 02:00:16 -377.971325 5.8656 BFGS: 197 02:00:16 -378.245953 6.0381 BFGS: 198 02:00:16 -378.514054 6.1981 BFGS: 199 02:00:16 -378.774906 6.3451 BFGS: 200 02:00:17 -379.028246 6.4837 BFGS: 201 02:00:17 -379.273688 6.6096 BFGS: 202 02:00:17 -379.510378 6.7243 BFGS: 203 02:00:17 -379.738392 6.8211 BFGS: 204 02:00:17 -379.957109 6.9074 BFGS: 205 02:00:17 -380.166363 6.9724 BFGS: 206 02:00:17 -380.365769 7.0194 BFGS: 207 02:00:17 -380.555288 7.0494 BFGS: 208 02:00:17 -380.734817 7.0636 BFGS: 209 02:00:17 -380.904631 7.0485 BFGS: 210 02:00:17 -381.064339 7.0071 BFGS: 211 02:00:17 -381.215329 6.9316 BFGS: 212 02:00:17 -381.356680 6.8307 BFGS: 213 02:00:17 -381.490049 6.6802 BFGS: 214 02:00:17 -381.616444 6.4777 BFGS: 215 02:00:17 -381.737854 6.2089 BFGS: 216 02:00:17 -381.850151 5.8761 BFGS: 217 02:00:17 -381.954488 5.4756 BFGS: 218 02:00:17 -382.055267 4.9969 BFGS: 219 02:00:17 -382.156955 4.4001 BFGS: 220 02:00:17 -382.261668 3.6374 BFGS: 221 02:00:17 -382.359596 2.5935 BFGS: 222 02:00:17 -382.404227 2.1024 BFGS: 223 02:00:17 -382.443921 1.7048 BFGS: 224 02:00:17 -382.464826 1.5492 BFGS: 225 02:00:17 -382.484064 1.4698 BFGS: 226 02:00:17 -382.515413 1.2666 BFGS: 227 02:00:17 -382.552353 0.9414 BFGS: 228 02:00:18 -382.579325 0.7974 BFGS: 229 02:00:18 -382.590323 0.5598 BFGS: 230 02:00:18 -382.595705 0.4597 BFGS: 231 02:00:18 -382.600932 0.2786 BFGS: 232 02:00:18 -382.605859 0.2213 BFGS: 233 02:00:18 -382.609118 0.1478 BFGS: 234 02:00:18 -382.610937 0.1594 BFGS: 235 02:00:18 -382.612783 0.1706 BFGS: 236 02:00:18 -382.614640 0.1838 BFGS: 237 02:00:18 -382.616363 0.2100 BFGS: 238 02:00:18 -382.617958 0.1924 BFGS: 239 02:00:18 -382.619343 0.1401 BFGS: 240 02:00:18 -382.620143 0.0615 BFGS: 241 02:00:18 -382.620364 0.0120 BFGS: 242 02:00:18 -382.620391 0.0039 BFGS: 243 02:00:18 -382.620393 0.0018 BFGS: 244 02:00:18 -382.620394 0.0010 BFGS: 245 02:00:18 -382.620394 0.0004 BFGS: 246 02:00:18 -382.620394 0.0001 BFGS: 247 02:00:18 -382.620394 0.0000 BFGS: 248 02:00:18 -382.620394 0.0000 BFGS: 249 02:00:18 -382.620394 0.0000 BFGS: 250 02:00:18 -382.620394 0.0000 BFGS: 251 02:00:18 -382.620394 0.0000 BFGS: 252 02:00:18 -382.620394 0.0000 Minimization converged after 252 steps. Maximum force component: 4.1847652343134564e-09 eV/Angstrom Maximum stress component: 3.474322912412744e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.50000000e-01 4.05375057e-01 2.50000000e-01] [2.50000000e-01 5.94624943e-01 7.50000000e-01] [2.50000000e-01 9.05375057e-01 2.50000000e-01] [7.50000000e-01 9.46249427e-02 7.50000000e-01] [2.50000000e-01 1.30067975e-01 5.59296382e-02] [7.50000000e-01 8.69932025e-01 5.55929638e-01] [7.50000000e-01 6.30067975e-01 4.44070362e-01] [2.50000000e-01 3.69932025e-01 9.44070362e-01] [7.50000000e-01 8.69932025e-01 9.44070362e-01] [2.50000000e-01 1.30067975e-01 4.44070362e-01] [2.50000000e-01 3.69932025e-01 5.55929638e-01] [7.50000000e-01 6.30067975e-01 5.59296382e-02] [7.50000000e-01 2.50000000e-01 1.38120586e-36] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 6.67827728e-37] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 2.85690279e-01 2.50000000e-01] [7.50000000e-01 7.14309721e-01 7.50000000e-01] [7.50000000e-01 7.85690279e-01 2.50000000e-01] [2.50000000e-01 2.14309721e-01 7.50000000e-01] [2.50000000e-01 5.20809678e-01 1.43892868e-01] [7.50000000e-01 4.79190322e-01 6.43892868e-01] [7.50000000e-01 2.08096776e-02 3.56107132e-01] [2.50000000e-01 9.79190322e-01 8.56107132e-01] [7.50000000e-01 4.79190322e-01 8.56107132e-01] [2.50000000e-01 5.20809678e-01 3.56107132e-01] [2.50000000e-01 9.79190322e-01 6.43892868e-01] [7.50000000e-01 2.08096776e-02 1.43892868e-01]] cellpar = Cell([[3.0042380799647423, -7.71218928141318e-36, 0.0], [2.6760304036268904e-35, 9.763665967563304, 0.0], [0.0, 0.0, 6.127761936373744]]) forces = [[-1.81489772e-09 4.18476523e-09 -9.66790366e-30] [ 1.81489772e-09 -4.18476523e-09 1.93358073e-29] [ 1.81489772e-09 4.18476523e-09 -1.93358073e-29] [-1.81489772e-09 -4.18476523e-09 1.93358073e-29] [ 2.88905403e-09 -1.97651367e-09 -2.28689439e-10] [-2.88905403e-09 1.97651367e-09 -2.28689439e-10] [-2.88905403e-09 -1.97651367e-09 2.28689439e-10] [ 2.88905403e-09 1.97651367e-09 2.28689439e-10] [-2.88905403e-09 1.97651367e-09 2.28689439e-10] [ 2.88905403e-09 -1.97651367e-09 2.28689439e-10] [ 2.88905403e-09 1.97651367e-09 -2.28689439e-10] [-2.88905403e-09 -1.97651367e-09 -2.28689439e-10] [-4.38194980e-10 -7.70217437e-30 0.00000000e+00] [ 4.38194980e-10 3.85108719e-30 0.00000000e+00] [ 4.38194980e-10 -3.36970129e-30 0.00000000e+00] [-4.38194980e-10 -3.85108719e-30 0.00000000e+00] [-2.33057816e-09 2.45087902e-09 -1.20848796e-30] [ 2.33057816e-09 -2.45087902e-09 0.00000000e+00] [ 2.33057816e-09 2.45087902e-09 1.20848796e-30] [-2.33057816e-09 -2.45087902e-09 0.00000000e+00] [ 3.96038390e-09 -1.44873727e-09 -3.21018379e-09] [-3.96038390e-09 1.44873727e-09 -3.21018379e-09] [-3.96038390e-09 -1.44873727e-09 3.21018379e-09] [ 3.96038390e-09 1.44873727e-09 3.21018379e-09] [-3.96038390e-09 1.44873727e-09 3.21018379e-09] [ 3.96038390e-09 -1.44873727e-09 3.21018379e-09] [ 3.96038390e-09 1.44873727e-09 -3.21018379e-09] [-3.96038390e-09 -1.44873727e-09 -3.21018379e-09]] stress = [-7.33451657e-11 -3.47432291e-10 -1.66013864e-10 0.00000000e+00 0.00000000e+00 -9.85683190e-45] energy per atom = -13.665014080246351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oP28_57_de_cde, while relaxed is A3B4_oC28_63_cf_acf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.