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 13:12:15 -239.780779 10.866200 BFGS: 1 13:12:16 -242.282038 10.885065 BFGS: 2 13:12:18 -244.257894 10.912950 BFGS: 3 13:12:19 -246.093683 10.936827 BFGS: 4 13:12:21 -247.870832 10.948814 BFGS: 5 13:12:22 -249.621588 10.955669 BFGS: 6 13:12:23 -251.358583 10.957051 BFGS: 7 13:12:24 -253.086750 10.952079 BFGS: 8 13:12:25 -254.807690 10.941060 BFGS: 9 13:12:27 -256.521976 10.921515 BFGS: 10 13:12:28 -258.226830 10.893358 BFGS: 11 13:12:29 -259.919214 10.851421 BFGS: 12 13:12:30 -261.598201 10.797900 BFGS: 13 13:12:31 -263.262475 10.732340 BFGS: 14 13:12:33 -264.911332 10.657399 BFGS: 15 13:12:34 -266.544045 10.571087 BFGS: 16 13:12:35 -268.161073 10.469185 BFGS: 17 13:12:36 -269.754074 10.356555 BFGS: 18 13:12:38 -271.314565 10.235904 BFGS: 19 13:12:39 -272.843830 10.172588 BFGS: 20 13:12:40 -274.342331 10.130501 BFGS: 21 13:12:41 -275.810772 10.087565 BFGS: 22 13:12:43 -277.248278 10.030406 BFGS: 23 13:12:44 -278.658045 9.968307 BFGS: 24 13:12:45 -280.039889 9.901486 BFGS: 25 13:12:46 -281.394216 9.834085 BFGS: 26 13:12:48 -282.721871 9.760207 BFGS: 27 13:12:49 -284.022616 9.683936 BFGS: 28 13:12:51 -285.296910 9.608464 BFGS: 29 13:12:52 -286.544912 9.528354 BFGS: 30 13:12:53 -287.766461 9.446904 BFGS: 31 13:12:54 -288.962159 9.367629 BFGS: 32 13:12:55 -290.132292 9.285851 BFGS: 33 13:12:57 -291.276741 9.205065 BFGS: 34 13:12:58 -292.397173 9.131192 BFGS: 35 13:12:59 -293.492119 9.051687 BFGS: 36 13:13:01 -294.563220 8.976334 BFGS: 37 13:13:02 -295.611057 8.907232 BFGS: 38 13:13:03 -296.636016 8.839364 BFGS: 39 13:13:04 -297.640346 8.775225 BFGS: 40 13:13:06 -298.624838 8.716858 BFGS: 41 13:13:07 -299.592305 8.672604 BFGS: 42 13:13:09 -300.543433 8.629701 BFGS: 43 13:13:10 -301.479409 8.594640 BFGS: 44 13:13:11 -302.401574 8.568881 BFGS: 45 13:13:13 -303.312634 8.555213 BFGS: 46 13:13:14 -304.215215 8.547968 BFGS: 47 13:13:16 -305.111123 8.550396 BFGS: 48 13:13:17 -306.003455 8.560856 BFGS: 49 13:13:19 -306.894841 8.579887 BFGS: 50 13:13:20 -307.787109 8.605202 BFGS: 51 13:13:21 -308.682189 8.647158 BFGS: 52 13:13:23 -309.579592 8.703682 BFGS: 53 13:13:25 -310.482829 8.761429 BFGS: 54 13:13:26 -311.394187 8.838940 BFGS: 55 13:13:28 -312.244005 8.933646 BFGS: 56 13:13:29 -313.185354 9.028365 BFGS: 57 13:13:31 -314.132917 9.149464 BFGS: 58 13:13:32 -315.095784 9.282359 BFGS: 59 13:13:34 -316.077902 9.454353 BFGS: 60 13:13:35 -317.081968 9.628828 BFGS: 61 13:13:36 -318.115437 9.828980 BFGS: 62 13:13:38 -319.184946 10.053114 BFGS: 63 13:13:40 -320.299701 10.306340 BFGS: 64 13:13:41 -321.469223 10.587381 BFGS: 65 13:13:43 -322.706701 10.900556 BFGS: 66 13:13:44 -324.025395 11.248725 BFGS: 67 13:13:45 -325.442834 11.630470 BFGS: 68 13:13:47 -326.976492 12.031684 BFGS: 69 13:13:49 -328.635900 12.439431 BFGS: 70 13:13:50 -330.417642 12.843008 BFGS: 71 13:13:51 -332.289056 13.172319 BFGS: 72 13:13:53 -334.153741 13.406958 BFGS: 73 13:13:54 -335.953728 13.466572 BFGS: 74 13:13:56 -337.479320 13.350800 BFGS: 75 13:13:57 -338.781005 13.142188 BFGS: 76 13:13:59 -339.914447 12.892535 BFGS: 77 13:14:00 -340.926400 12.625378 BFGS: 78 13:14:02 -341.843619 12.350370 BFGS: 79 13:14:04 -342.688174 12.074683 BFGS: 80 13:14:05 -343.468830 11.788792 BFGS: 81 13:14:06 -344.203191 11.504764 BFGS: 82 13:14:08 -344.889388 11.211388 BFGS: 83 13:14:10 -345.540550 10.919970 BFGS: 84 13:14:11 -346.153758 10.631789 BFGS: 85 13:14:13 -346.736856 10.337318 BFGS: 86 13:14:14 -347.290787 10.051847 BFGS: 87 13:14:15 -347.820541 9.773355 BFGS: 88 13:14:17 -348.327157 9.499939 BFGS: 89 13:14:19 -348.814206 9.213875 BFGS: 90 13:14:20 -349.282400 8.947760 BFGS: 91 13:14:22 -349.734527 8.668174 BFGS: 92 13:14:24 -350.171161 8.414369 BFGS: 93 13:14:25 -350.594750 8.141361 BFGS: 94 13:14:27 -351.005423 7.895680 BFGS: 95 13:14:28 -351.405199 7.629879 BFGS: 96 13:14:29 -351.794148 7.394279 BFGS: 97 13:14:31 -352.173953 7.138621 BFGS: 98 13:14:32 -352.544591 6.908893 BFGS: 99 13:14:33 -352.907316 6.662189 BFGS: 100 13:14:35 -353.262123 6.439031 BFGS: 101 13:14:37 -353.610188 6.211196 BFGS: 102 13:14:38 -353.951362 5.992515 BFGS: 103 13:14:40 -354.286931 5.790834 BFGS: 104 13:14:42 -354.616690 5.588441 BFGS: 105 13:14:43 -354.941404 5.368727 BFGS: 106 13:14:45 -355.260666 5.164077 BFGS: 107 13:14:46 -355.574981 4.953724 BFGS: 108 13:14:47 -355.884337 4.756318 BFGS: 109 13:14:49 -356.189121 4.554732 BFGS: 110 13:14:50 -356.489315 4.364845 BFGS: 111 13:14:51 -356.785241 4.171760 BFGS: 112 13:14:53 -357.076871 3.989734 BFGS: 113 13:14:54 -357.364735 3.811841 BFGS: 114 13:14:56 -357.648627 3.637859 BFGS: 115 13:14:57 -357.929140 3.469932 BFGS: 116 13:14:59 -358.206076 3.305837 BFGS: 117 13:15:01 -358.479298 3.137773 BFGS: 118 13:15:03 -358.748757 3.098173 BFGS: 119 13:15:04 -359.014650 3.129597 BFGS: 120 13:15:06 -359.276870 3.153301 BFGS: 121 13:15:07 -359.535747 3.168066 BFGS: 122 13:15:09 -359.791268 3.174881 BFGS: 123 13:15:11 -360.043428 3.173258 BFGS: 124 13:15:12 -360.292056 3.163821 BFGS: 125 13:15:14 -360.537449 3.146258 BFGS: 126 13:15:16 -360.779563 3.119300 BFGS: 127 13:15:17 -361.018329 3.087224 BFGS: 128 13:15:19 -361.253672 3.046053 BFGS: 129 13:15:20 -361.485807 2.998781 BFGS: 130 13:15:22 -361.715152 2.942720 BFGS: 131 13:15:23 -361.941555 2.885098 BFGS: 132 13:15:26 -362.165104 2.815378 BFGS: 133 13:15:27 -362.385935 2.741742 BFGS: 134 13:15:29 -362.603806 2.667832 BFGS: 135 13:15:30 -362.818973 2.580467 BFGS: 136 13:15:32 -363.031279 2.487525 BFGS: 137 13:15:34 -363.241309 2.396845 BFGS: 138 13:15:35 -363.448803 2.290361 BFGS: 139 13:15:37 -363.653980 2.194506 BFGS: 140 13:15:39 -363.857149 2.092961 BFGS: 141 13:15:41 -364.058478 1.978833 BFGS: 142 13:15:42 -364.257712 1.863590 BFGS: 143 13:15:44 -364.455098 1.748993 BFGS: 144 13:15:45 -364.650977 1.825615 BFGS: 145 13:15:47 -364.845869 1.918676 BFGS: 146 13:15:48 -365.039541 2.006669 BFGS: 147 13:15:49 -365.232209 2.099715 BFGS: 148 13:15:50 -365.424385 2.204485 BFGS: 149 13:15:52 -365.616081 2.292650 BFGS: 150 13:15:53 -365.807372 2.380524 BFGS: 151 13:15:55 -365.998541 2.474771 BFGS: 152 13:15:56 -366.191424 2.570436 BFGS: 153 13:15:58 -366.344348 2.676128 BFGS: 154 13:15:59 -366.542913 2.759063 BFGS: 155 13:16:01 -366.731582 2.852948 BFGS: 156 13:16:02 -366.924185 2.944659 BFGS: 157 13:16:03 -367.123085 3.028179 BFGS: 158 13:16:05 -367.326522 3.103772 BFGS: 159 13:16:06 -367.534585 3.175067 BFGS: 160 13:16:08 -367.747463 3.245030 BFGS: 161 13:16:09 -367.965607 3.309227 BFGS: 162 13:16:10 -368.188841 3.364233 BFGS: 163 13:16:12 -368.417980 3.416302 BFGS: 164 13:16:13 -368.652246 3.462387 BFGS: 165 13:16:14 -368.892263 3.505086 BFGS: 166 13:16:16 -369.137850 3.542342 BFGS: 167 13:16:18 -369.389165 3.576097 BFGS: 168 13:16:19 -369.646238 3.607609 BFGS: 169 13:16:20 -369.908933 3.632634 BFGS: 170 13:16:21 -370.177518 3.653822 BFGS: 171 13:16:22 -370.451517 3.671748 BFGS: 172 13:16:23 -370.730769 3.684554 BFGS: 173 13:16:24 -371.014777 3.695648 BFGS: 174 13:16:26 -371.303914 3.701528 BFGS: 175 13:16:28 -371.596989 3.706445 BFGS: 176 13:16:30 -371.895460 3.705949 BFGS: 177 13:16:31 -372.195519 3.708028 BFGS: 178 13:16:32 -372.456692 3.664113 BFGS: 179 13:16:34 -372.763086 3.654088 BFGS: 180 13:16:35 -373.080067 3.630440 BFGS: 181 13:16:37 -373.395728 3.637644 BFGS: 182 13:16:38 -373.711322 3.643167 BFGS: 183 13:16:39 -374.026864 3.646863 BFGS: 184 13:16:41 -374.342207 3.648802 BFGS: 185 13:16:43 -374.657039 3.648637 BFGS: 186 13:16:45 -374.970980 3.684691 BFGS: 187 13:16:46 -375.283888 3.933649 BFGS: 188 13:16:48 -375.595344 4.182316 BFGS: 189 13:16:50 -375.904898 4.415868 BFGS: 190 13:16:51 -376.211877 4.648552 BFGS: 191 13:16:52 -376.515769 4.870519 BFGS: 192 13:16:54 -376.816092 5.086623 BFGS: 193 13:16:55 -377.112322 5.296024 BFGS: 194 13:16:56 -377.404003 5.495696 BFGS: 195 13:16:57 -377.690513 5.685390 BFGS: 196 13:16:59 -377.971325 5.865632 BFGS: 197 13:17:00 -378.245953 6.038102 BFGS: 198 13:17:02 -378.514054 6.198050 BFGS: 199 13:17:03 -378.774906 6.345099 BFGS: 200 13:17:04 -379.028246 6.483721 BFGS: 201 13:17:07 -379.273688 6.609554 BFGS: 202 13:17:08 -379.510378 6.724272 BFGS: 203 13:17:11 -379.738392 6.821099 BFGS: 204 13:17:12 -379.957109 6.907435 BFGS: 205 13:17:14 -380.166363 6.972395 BFGS: 206 13:17:15 -380.365769 7.019406 BFGS: 207 13:17:17 -380.555288 7.049385 BFGS: 208 13:17:19 -380.734817 7.063566 BFGS: 209 13:17:21 -380.904631 7.048492 BFGS: 210 13:17:23 -381.064339 7.007095 BFGS: 211 13:17:24 -381.215329 6.931638 BFGS: 212 13:17:26 -381.356680 6.830652 BFGS: 213 13:17:27 -381.490049 6.680205 BFGS: 214 13:17:29 -381.616444 6.477743 BFGS: 215 13:17:30 -381.737854 6.208857 BFGS: 216 13:17:32 -381.850151 5.876149 BFGS: 217 13:17:33 -381.954488 5.475613 BFGS: 218 13:17:34 -382.055267 4.996852 BFGS: 219 13:17:36 -382.156955 4.400144 BFGS: 220 13:17:37 -382.261668 3.637427 BFGS: 221 13:17:38 -382.359596 2.593545 BFGS: 222 13:17:39 -382.404227 2.102444 BFGS: 223 13:17:41 -382.443921 1.704828 BFGS: 224 13:17:42 -382.464826 1.549222 BFGS: 225 13:17:43 -382.484064 1.469771 BFGS: 226 13:17:44 -382.515413 1.266622 BFGS: 227 13:17:45 -382.552353 0.941404 BFGS: 228 13:17:46 -382.579325 0.797382 BFGS: 229 13:17:48 -382.590323 0.559812 BFGS: 230 13:17:49 -382.595705 0.459699 BFGS: 231 13:17:51 -382.600932 0.278597 BFGS: 232 13:17:52 -382.605859 0.221271 BFGS: 233 13:17:54 -382.609118 0.147753 BFGS: 234 13:17:55 -382.610937 0.159399 BFGS: 235 13:17:57 -382.612783 0.170611 BFGS: 236 13:17:59 -382.614640 0.183809 BFGS: 237 13:18:01 -382.616363 0.209963 BFGS: 238 13:18:03 -382.617958 0.192378 BFGS: 239 13:18:04 -382.619343 0.140066 BFGS: 240 13:18:05 -382.620143 0.061466 BFGS: 241 13:18:07 -382.620364 0.012010 BFGS: 242 13:18:08 -382.620391 0.003941 BFGS: 243 13:18:10 -382.620393 0.001751 BFGS: 244 13:18:11 -382.620394 0.000991 BFGS: 245 13:18:12 -382.620394 0.000366 BFGS: 246 13:18:14 -382.620394 0.000058 BFGS: 247 13:18:15 -382.620394 0.000009 BFGS: 248 13:18:16 -382.620394 0.000003 BFGS: 249 13:18:18 -382.620394 0.000001 BFGS: 250 13:18:19 -382.620394 0.000000 BFGS: 251 13:18:20 -382.620394 0.000000 BFGS: 252 13:18:22 -382.620394 0.000000 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.