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 10:10:06 -239.780779 10.866200 BFGS: 1 10:10:06 -242.282038 10.885065 BFGS: 2 10:10:07 -244.257894 10.912950 BFGS: 3 10:10:07 -246.093683 10.936827 BFGS: 4 10:10:07 -247.870832 10.948814 BFGS: 5 10:10:07 -249.621588 10.955669 BFGS: 6 10:10:08 -251.358583 10.957051 BFGS: 7 10:10:08 -253.086750 10.952079 BFGS: 8 10:10:08 -254.807690 10.941060 BFGS: 9 10:10:09 -256.521976 10.921515 BFGS: 10 10:10:09 -258.226830 10.893358 BFGS: 11 10:10:09 -259.919214 10.851421 BFGS: 12 10:10:10 -261.598201 10.797900 BFGS: 13 10:10:10 -263.262475 10.732340 BFGS: 14 10:10:11 -264.911332 10.657399 BFGS: 15 10:10:12 -266.544045 10.571087 BFGS: 16 10:10:12 -268.161073 10.469185 BFGS: 17 10:10:13 -269.754074 10.356555 BFGS: 18 10:10:13 -271.314565 10.235904 BFGS: 19 10:10:14 -272.843830 10.172588 BFGS: 20 10:10:14 -274.342331 10.130501 BFGS: 21 10:10:14 -275.810772 10.087565 BFGS: 22 10:10:14 -277.248278 10.030406 BFGS: 23 10:10:15 -278.658045 9.968307 BFGS: 24 10:10:15 -280.039889 9.901486 BFGS: 25 10:10:15 -281.394216 9.834085 BFGS: 26 10:10:15 -282.721871 9.760207 BFGS: 27 10:10:15 -284.022616 9.683936 BFGS: 28 10:10:15 -285.296910 9.608464 BFGS: 29 10:10:15 -286.544912 9.528354 BFGS: 30 10:10:15 -287.766461 9.446904 BFGS: 31 10:10:15 -288.962159 9.367629 BFGS: 32 10:10:15 -290.132292 9.285851 BFGS: 33 10:10:15 -291.276741 9.205065 BFGS: 34 10:10:15 -292.397173 9.131192 BFGS: 35 10:10:15 -293.492119 9.051687 BFGS: 36 10:10:16 -294.563220 8.976334 BFGS: 37 10:10:16 -295.611057 8.907232 BFGS: 38 10:10:16 -296.636016 8.839364 BFGS: 39 10:10:17 -297.640346 8.775225 BFGS: 40 10:10:17 -298.624838 8.716858 BFGS: 41 10:10:18 -299.592305 8.672604 BFGS: 42 10:10:19 -300.543433 8.629701 BFGS: 43 10:10:19 -301.479409 8.594640 BFGS: 44 10:10:19 -302.401574 8.568881 BFGS: 45 10:10:20 -303.312634 8.555213 BFGS: 46 10:10:20 -304.215215 8.547968 BFGS: 47 10:10:21 -305.111123 8.550396 BFGS: 48 10:10:22 -306.003455 8.560856 BFGS: 49 10:10:22 -306.894841 8.579887 BFGS: 50 10:10:23 -307.787109 8.605202 BFGS: 51 10:10:24 -308.682189 8.647158 BFGS: 52 10:10:24 -309.579592 8.703682 BFGS: 53 10:10:25 -310.482829 8.761429 BFGS: 54 10:10:25 -311.394187 8.838940 BFGS: 55 10:10:26 -312.244005 8.933646 BFGS: 56 10:10:26 -313.185354 9.028365 BFGS: 57 10:10:27 -314.132917 9.149464 BFGS: 58 10:10:27 -315.095784 9.282359 BFGS: 59 10:10:28 -316.077902 9.454353 BFGS: 60 10:10:29 -317.081968 9.628828 BFGS: 61 10:10:29 -318.115437 9.828980 BFGS: 62 10:10:30 -319.184946 10.053114 BFGS: 63 10:10:30 -320.299701 10.306340 BFGS: 64 10:10:31 -321.469223 10.587381 BFGS: 65 10:10:31 -322.706701 10.900556 BFGS: 66 10:10:32 -324.025395 11.248725 BFGS: 67 10:10:32 -325.442834 11.630470 BFGS: 68 10:10:33 -326.976492 12.031684 BFGS: 69 10:10:33 -328.635900 12.439431 BFGS: 70 10:10:33 -330.417642 12.843008 BFGS: 71 10:10:34 -332.289056 13.172319 BFGS: 72 10:10:35 -334.153741 13.406958 BFGS: 73 10:10:35 -335.953728 13.466572 BFGS: 74 10:10:36 -337.479320 13.350800 BFGS: 75 10:10:36 -338.781005 13.142188 BFGS: 76 10:10:36 -339.914447 12.892535 BFGS: 77 10:10:37 -340.926400 12.625378 BFGS: 78 10:10:37 -341.843619 12.350370 BFGS: 79 10:10:38 -342.688174 12.074683 BFGS: 80 10:10:38 -343.468830 11.788792 BFGS: 81 10:10:38 -344.203191 11.504764 BFGS: 82 10:10:39 -344.889388 11.211388 BFGS: 83 10:10:39 -345.540550 10.919970 BFGS: 84 10:10:40 -346.153758 10.631789 BFGS: 85 10:10:40 -346.736856 10.337318 BFGS: 86 10:10:41 -347.290787 10.051847 BFGS: 87 10:10:41 -347.820541 9.773355 BFGS: 88 10:10:42 -348.327157 9.499939 BFGS: 89 10:10:42 -348.814206 9.213875 BFGS: 90 10:10:42 -349.282400 8.947760 BFGS: 91 10:10:43 -349.734527 8.668174 BFGS: 92 10:10:44 -350.171161 8.414369 BFGS: 93 10:10:44 -350.594750 8.141361 BFGS: 94 10:10:45 -351.005423 7.895680 BFGS: 95 10:10:45 -351.405199 7.629879 BFGS: 96 10:10:46 -351.794148 7.394279 BFGS: 97 10:10:47 -352.173953 7.138621 BFGS: 98 10:10:48 -352.544591 6.908893 BFGS: 99 10:10:48 -352.907316 6.662189 BFGS: 100 10:10:49 -353.262123 6.439031 BFGS: 101 10:10:49 -353.610188 6.211196 BFGS: 102 10:10:50 -353.951362 5.992515 BFGS: 103 10:10:50 -354.286931 5.790834 BFGS: 104 10:10:51 -354.616690 5.588441 BFGS: 105 10:10:51 -354.941404 5.368727 BFGS: 106 10:10:52 -355.260666 5.164077 BFGS: 107 10:10:52 -355.574981 4.953724 BFGS: 108 10:10:53 -355.884337 4.756318 BFGS: 109 10:10:53 -356.189121 4.554732 BFGS: 110 10:10:54 -356.489315 4.364845 BFGS: 111 10:10:54 -356.785241 4.171760 BFGS: 112 10:10:55 -357.076871 3.989734 BFGS: 113 10:10:55 -357.364735 3.811841 BFGS: 114 10:10:56 -357.648627 3.637859 BFGS: 115 10:10:57 -357.929140 3.469932 BFGS: 116 10:10:57 -358.206076 3.305837 BFGS: 117 10:10:58 -358.479298 3.137773 BFGS: 118 10:10:58 -358.748757 3.098173 BFGS: 119 10:10:58 -359.014650 3.129597 BFGS: 120 10:10:59 -359.276870 3.153301 BFGS: 121 10:10:59 -359.535747 3.168066 BFGS: 122 10:10:59 -359.791268 3.174881 BFGS: 123 10:11:00 -360.043428 3.173258 BFGS: 124 10:11:01 -360.292056 3.163821 BFGS: 125 10:11:01 -360.537449 3.146258 BFGS: 126 10:11:01 -360.779563 3.119300 BFGS: 127 10:11:02 -361.018329 3.087224 BFGS: 128 10:11:03 -361.253672 3.046053 BFGS: 129 10:11:03 -361.485807 2.998781 BFGS: 130 10:11:04 -361.715152 2.942720 BFGS: 131 10:11:04 -361.941555 2.885098 BFGS: 132 10:11:04 -362.165104 2.815378 BFGS: 133 10:11:05 -362.385935 2.741742 BFGS: 134 10:11:05 -362.603806 2.667832 BFGS: 135 10:11:05 -362.818973 2.580467 BFGS: 136 10:11:06 -363.031279 2.487525 BFGS: 137 10:11:06 -363.241309 2.396845 BFGS: 138 10:11:07 -363.448803 2.290361 BFGS: 139 10:11:07 -363.653980 2.194506 BFGS: 140 10:11:07 -363.857149 2.092961 BFGS: 141 10:11:08 -364.058478 1.978833 BFGS: 142 10:11:08 -364.257712 1.863590 BFGS: 143 10:11:08 -364.455098 1.748993 BFGS: 144 10:11:09 -364.650977 1.825615 BFGS: 145 10:11:09 -364.845869 1.918676 BFGS: 146 10:11:09 -365.039541 2.006669 BFGS: 147 10:11:10 -365.232209 2.099715 BFGS: 148 10:11:10 -365.424385 2.204485 BFGS: 149 10:11:10 -365.616081 2.292650 BFGS: 150 10:11:11 -365.807372 2.380524 BFGS: 151 10:11:11 -365.998541 2.474771 BFGS: 152 10:11:12 -366.191424 2.570436 BFGS: 153 10:11:12 -366.344348 2.676128 BFGS: 154 10:11:13 -366.542913 2.759063 BFGS: 155 10:11:13 -366.731582 2.852948 BFGS: 156 10:11:14 -366.924185 2.944659 BFGS: 157 10:11:15 -367.123085 3.028179 BFGS: 158 10:11:15 -367.326522 3.103772 BFGS: 159 10:11:16 -367.534585 3.175067 BFGS: 160 10:11:16 -367.747463 3.245030 BFGS: 161 10:11:17 -367.965607 3.309227 BFGS: 162 10:11:18 -368.188841 3.364233 BFGS: 163 10:11:18 -368.417980 3.416302 BFGS: 164 10:11:19 -368.652246 3.462387 BFGS: 165 10:11:20 -368.892263 3.505086 BFGS: 166 10:11:21 -369.137850 3.542342 BFGS: 167 10:11:21 -369.389165 3.576097 BFGS: 168 10:11:22 -369.646238 3.607609 BFGS: 169 10:11:23 -369.908933 3.632634 BFGS: 170 10:11:24 -370.177518 3.653822 BFGS: 171 10:11:25 -370.451517 3.671748 BFGS: 172 10:11:26 -370.730769 3.684554 BFGS: 173 10:11:26 -371.014777 3.695648 BFGS: 174 10:11:27 -371.303914 3.701528 BFGS: 175 10:11:28 -371.596989 3.706445 BFGS: 176 10:11:28 -371.895460 3.705949 BFGS: 177 10:11:29 -372.195519 3.708028 BFGS: 178 10:11:30 -372.456691 3.664112 BFGS: 179 10:11:30 -372.763085 3.654088 BFGS: 180 10:11:31 -373.080067 3.630439 BFGS: 181 10:11:32 -373.395728 3.637644 BFGS: 182 10:11:34 -373.711322 3.643167 BFGS: 183 10:11:35 -374.026864 3.646863 BFGS: 184 10:11:36 -374.342206 3.648802 BFGS: 185 10:11:37 -374.657039 3.648637 BFGS: 186 10:11:38 -374.970980 3.684697 BFGS: 187 10:11:39 -375.283888 3.933653 BFGS: 188 10:11:39 -375.595344 4.182319 BFGS: 189 10:11:40 -375.904898 4.415870 BFGS: 190 10:11:40 -376.211877 4.648553 BFGS: 191 10:11:41 -376.515769 4.870518 BFGS: 192 10:11:41 -376.816093 5.086621 BFGS: 193 10:11:42 -377.112322 5.296021 BFGS: 194 10:11:42 -377.404003 5.495691 BFGS: 195 10:11:42 -377.690513 5.685385 BFGS: 196 10:11:42 -377.971325 5.865625 BFGS: 197 10:11:42 -378.245954 6.038094 BFGS: 198 10:11:42 -378.514054 6.198041 BFGS: 199 10:11:43 -378.774906 6.345088 BFGS: 200 10:11:43 -379.028246 6.483709 BFGS: 201 10:11:43 -379.273689 6.609541 BFGS: 202 10:11:43 -379.510379 6.724257 BFGS: 203 10:11:43 -379.738392 6.821084 BFGS: 204 10:11:43 -379.957109 6.907419 BFGS: 205 10:11:43 -380.166363 6.972377 BFGS: 206 10:11:43 -380.365769 7.019388 BFGS: 207 10:11:43 -380.555288 7.049365 BFGS: 208 10:11:44 -380.734817 7.063545 BFGS: 209 10:11:44 -380.904631 7.048471 BFGS: 210 10:11:44 -381.064339 7.007073 BFGS: 211 10:11:45 -381.215329 6.931616 BFGS: 212 10:11:45 -381.356679 6.830630 BFGS: 213 10:11:46 -381.490048 6.680183 BFGS: 214 10:11:46 -381.616443 6.477721 BFGS: 215 10:11:47 -381.737852 6.208835 BFGS: 216 10:11:48 -381.850150 5.876129 BFGS: 217 10:11:48 -381.954486 5.475595 BFGS: 218 10:11:48 -382.055266 4.996837 BFGS: 219 10:11:48 -382.156953 4.400133 BFGS: 220 10:11:48 -382.261667 3.637420 BFGS: 221 10:11:48 -382.359595 2.593543 BFGS: 222 10:11:48 -382.404226 2.102446 BFGS: 223 10:11:48 -382.443920 1.704831 BFGS: 224 10:11:49 -382.464824 1.549225 BFGS: 225 10:11:49 -382.484063 1.469777 BFGS: 226 10:11:49 -382.515412 1.266626 BFGS: 227 10:11:50 -382.552352 0.941407 BFGS: 228 10:11:50 -382.579325 0.797383 BFGS: 229 10:11:51 -382.590323 0.559814 BFGS: 230 10:11:51 -382.595705 0.459700 BFGS: 231 10:11:51 -382.600932 0.278598 BFGS: 232 10:11:52 -382.605859 0.221272 BFGS: 233 10:11:52 -382.609118 0.147754 BFGS: 234 10:11:52 -382.610937 0.159400 BFGS: 235 10:11:52 -382.612783 0.170612 BFGS: 236 10:11:53 -382.614640 0.183810 BFGS: 237 10:11:53 -382.616363 0.209965 BFGS: 238 10:11:54 -382.617958 0.192378 BFGS: 239 10:11:54 -382.619343 0.140066 BFGS: 240 10:11:55 -382.620143 0.061466 BFGS: 241 10:11:55 -382.620364 0.012010 BFGS: 242 10:11:56 -382.620391 0.003941 BFGS: 243 10:11:56 -382.620393 0.001751 BFGS: 244 10:11:57 -382.620394 0.000991 BFGS: 245 10:11:57 -382.620394 0.000366 BFGS: 246 10:11:58 -382.620394 0.000058 BFGS: 247 10:11:59 -382.620394 0.000009 BFGS: 248 10:11:59 -382.620394 0.000003 BFGS: 249 10:12:00 -382.620394 0.000001 BFGS: 250 10:12:01 -382.620394 0.000000 BFGS: 251 10:12:01 -382.620394 0.000000 BFGS: 252 10:12:02 -382.620394 0.000000 Minimization converged after 252 steps. Maximum force component: 4.184476155883616e-09 eV/Angstrom Maximum stress component: 3.4744967705920743e-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 = [[0.75 0.40537506 0.25 ] [0.25 0.59462494 0.75 ] [0.25 0.90537506 0.25 ] [0.75 0.09462494 0.75 ] [0.25 0.13006798 0.05592964] [0.75 0.86993202 0.55592964] [0.75 0.63006798 0.44407036] [0.25 0.36993202 0.94407036] [0.75 0.86993202 0.94407036] [0.25 0.13006798 0.44407036] [0.25 0.36993202 0.55592964] [0.75 0.63006798 0.05592964] [0.75 0.25 0. ] [0.25 0.75 0.5 ] [0.25 0.75 0. ] [0.75 0.25 0.5 ] [0.25 0.28569028 0.25 ] [0.75 0.71430972 0.75 ] [0.75 0.78569028 0.25 ] [0.25 0.21430972 0.75 ] [0.25 0.52080968 0.14389287] [0.75 0.47919032 0.64389287] [0.75 0.02080968 0.35610713] [0.25 0.97919032 0.85610713] [0.75 0.47919032 0.85610713] [0.25 0.52080968 0.35610713] [0.25 0.97919032 0.64389287] [0.75 0.02080968 0.14389287]] cellpar = Cell([[3.0042380799647423, -5.196659880088003e-36, 0.0], [-3.747186992966783e-35, 9.7636659675633, 0.0], [0.0, 0.0, 6.127761936373744]]) forces = [[-1.81500317e-09 4.18447616e-09 0.00000000e+00] [ 1.81500317e-09 -4.18447616e-09 0.00000000e+00] [ 1.81500317e-09 4.18447616e-09 0.00000000e+00] [-1.81500317e-09 -4.18447616e-09 0.00000000e+00] [ 2.88949055e-09 -1.97676217e-09 -2.28761475e-10] [-2.88949055e-09 1.97676217e-09 -2.28761475e-10] [-2.88949055e-09 -1.97676217e-09 2.28761475e-10] [ 2.88949055e-09 1.97676217e-09 2.28761475e-10] [-2.88949055e-09 1.97676217e-09 2.28761475e-10] [ 2.88949055e-09 -1.97676217e-09 2.28761475e-10] [ 2.88949055e-09 1.97676217e-09 -2.28761475e-10] [-2.88949055e-09 -1.97676217e-09 -2.28761475e-10] [-4.38877875e-10 -1.15532616e-29 3.62546387e-30] [ 4.38877875e-10 -7.59160554e-46 0.00000000e+00] [ 4.38877875e-10 -7.59160554e-46 0.00000000e+00] [-4.38877875e-10 -3.85108719e-30 -4.68289083e-30] [-2.33062628e-09 2.45129322e-09 1.20848796e-30] [ 2.33062628e-09 -2.45129322e-09 -2.41697591e-30] [ 2.33062628e-09 2.45129322e-09 2.41697591e-30] [-2.33062628e-09 -2.45129322e-09 0.00000000e+00] [ 3.96044127e-09 -1.44842269e-09 -3.21041728e-09] [-3.96044127e-09 1.44842269e-09 -3.21041728e-09] [-3.96044127e-09 -1.44842269e-09 3.21041728e-09] [ 3.96044127e-09 1.44842269e-09 3.21041728e-09] [-3.96044127e-09 1.44842269e-09 3.21041728e-09] [ 3.96044127e-09 -1.44842269e-09 3.21041728e-09] [ 3.96044127e-09 1.44842269e-09 -3.21041728e-09] [-3.96044127e-09 -1.44842269e-09 -3.21041728e-09]] stress = [-7.33371218e-11 -3.47449677e-10 -1.66031883e-10 0.00000000e+00 0.00000000e+00 -1.34469311e-32] energy per atom = -13.665014080246356 =============================================== 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.