element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oC20_63_ac_cf Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8526', '3.2612704', '2.4208091', '0.2525892', '0.90672289', '0.36062205', '0.93798884'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.2525892 0.25 ] [0. 0.90672289 0.25 ] [0. 0.36062205 0.93798884]] spacegroup = 63 cell = [[2.8526, 0, 0], [0, 9.3031, 0], [0, 0, 6.9056]] ========================================= Step Time Energy fmax BFGS: 0 14:50:01 -183.696587 8.498978 BFGS: 1 14:50:01 -186.501037 8.955588 BFGS: 2 14:50:01 -188.710959 9.173317 BFGS: 3 14:50:01 -190.682428 9.260458 BFGS: 4 14:50:02 -192.527579 9.267282 BFGS: 5 14:50:02 -194.296742 9.239906 BFGS: 6 14:50:02 -196.009920 9.164863 BFGS: 7 14:50:03 -197.672450 9.142012 BFGS: 8 14:50:03 -199.307101 9.147545 BFGS: 9 14:50:03 -200.929553 9.133368 BFGS: 10 14:50:03 -202.557681 9.120276 BFGS: 11 14:50:03 -204.192740 9.090703 BFGS: 12 14:50:03 -205.834545 9.040844 BFGS: 13 14:50:03 -207.485774 8.975731 BFGS: 14 14:50:03 -209.120793 8.895984 BFGS: 15 14:50:03 -210.757008 8.799011 BFGS: 16 14:50:04 -212.400966 8.669846 BFGS: 17 14:50:04 -214.057333 8.524416 BFGS: 18 14:50:04 -215.723450 8.338305 BFGS: 19 14:50:04 -217.413657 8.132619 BFGS: 20 14:50:05 -219.123124 8.023523 BFGS: 21 14:50:05 -220.854373 7.976713 BFGS: 22 14:50:05 -222.581362 7.934853 BFGS: 23 14:50:05 -224.307573 7.882824 BFGS: 24 14:50:05 -226.033576 7.818832 BFGS: 25 14:50:05 -227.756629 7.745180 BFGS: 26 14:50:06 -229.469185 7.660551 BFGS: 27 14:50:06 -231.144697 7.551149 BFGS: 28 14:50:06 -232.771566 7.426638 BFGS: 29 14:50:06 -234.331174 7.274981 BFGS: 30 14:50:07 -235.817684 7.118441 BFGS: 31 14:50:07 -237.215479 6.954347 BFGS: 32 14:50:07 -238.526823 6.978694 BFGS: 33 14:50:07 -239.739815 6.987211 BFGS: 34 14:50:08 -240.868319 7.017476 BFGS: 35 14:50:08 -241.903946 7.012438 BFGS: 36 14:50:08 -242.871941 7.037482 BFGS: 37 14:50:08 -243.757300 6.995520 BFGS: 38 14:50:09 -244.589447 6.999627 BFGS: 39 14:50:09 -245.355300 6.932584 BFGS: 40 14:50:09 -246.078165 6.896214 BFGS: 41 14:50:09 -246.751032 6.813648 BFGS: 42 14:50:10 -247.389433 6.744994 BFGS: 43 14:50:10 -247.991601 6.628513 BFGS: 44 14:50:10 -248.564385 7.120992 BFGS: 45 14:50:10 -249.107780 7.682286 BFGS: 46 14:50:10 -249.626745 8.230476 BFGS: 47 14:50:10 -250.121570 8.754339 BFGS: 48 14:50:11 -250.596180 9.259689 BFGS: 49 14:50:11 -251.050425 9.761837 BFGS: 50 14:50:11 -251.485187 10.244043 BFGS: 51 14:50:11 -251.900554 10.710555 BFGS: 52 14:50:11 -252.297154 11.165523 BFGS: 53 14:50:11 -252.674936 11.608194 BFGS: 54 14:50:11 -253.034219 12.041120 BFGS: 55 14:50:12 -253.374658 12.464281 BFGS: 56 14:50:12 -253.696709 12.877337 BFGS: 57 14:50:12 -253.999617 13.284640 BFGS: 58 14:50:12 -254.282881 13.683939 BFGS: 59 14:50:12 -254.546394 14.071111 BFGS: 60 14:50:13 -254.789242 14.459243 BFGS: 61 14:50:13 -255.010677 14.840131 BFGS: 62 14:50:13 -255.210384 15.217920 BFGS: 63 14:50:13 -255.388129 15.585654 BFGS: 64 14:50:13 -255.543282 15.953050 BFGS: 65 14:50:13 -255.675924 16.311805 BFGS: 66 14:50:13 -255.786434 16.681268 BFGS: 67 14:50:13 -255.875707 17.025544 BFGS: 68 14:50:13 -255.947734 17.390240 BFGS: 69 14:50:14 -256.009532 17.705480 BFGS: 70 14:50:14 -256.082801 18.122550 BFGS: 71 14:50:14 -256.207537 18.437977 BFGS: 72 14:50:14 -256.443540 18.840360 BFGS: 73 14:50:14 -256.736488 19.107714 BFGS: 74 14:50:14 -257.075436 19.311051 BFGS: 75 14:50:14 -257.449954 19.461640 BFGS: 76 14:50:14 -257.850379 19.573963 BFGS: 77 14:50:14 -258.270753 19.653292 BFGS: 78 14:50:14 -258.705086 19.704427 BFGS: 79 14:50:14 -259.147275 19.732369 BFGS: 80 14:50:14 -259.592880 19.738127 BFGS: 81 14:50:14 -260.037830 19.728656 BFGS: 82 14:50:14 -260.476533 19.701232 BFGS: 83 14:50:14 -260.908092 19.650880 BFGS: 84 14:50:14 -261.326835 19.588702 BFGS: 85 14:50:14 -261.730820 19.510416 BFGS: 86 14:50:15 -262.114847 19.426232 BFGS: 87 14:50:15 -262.480803 19.330142 BFGS: 88 14:50:15 -262.824236 19.206228 BFGS: 89 14:50:15 -263.130374 19.087433 BFGS: 90 14:50:15 -263.404731 18.959328 BFGS: 91 14:50:15 -263.652465 18.828374 BFGS: 92 14:50:15 -263.878887 18.680471 BFGS: 93 14:50:15 -264.087584 18.516211 BFGS: 94 14:50:15 -264.280536 18.328040 BFGS: 95 14:50:15 -264.460591 18.117019 BFGS: 96 14:50:15 -264.630530 17.869833 BFGS: 97 14:50:15 -264.793849 17.591565 BFGS: 98 14:50:15 -264.952236 17.246131 BFGS: 99 14:50:15 -265.110227 16.829594 BFGS: 100 14:50:15 -265.272703 16.327513 BFGS: 101 14:50:15 -265.446212 15.720136 BFGS: 102 14:50:15 -265.638798 14.978789 BFGS: 103 14:50:15 -265.808731 14.314337 BFGS: 104 14:50:15 -265.956879 13.779007 BFGS: 105 14:50:15 -266.097188 13.303680 BFGS: 106 14:50:16 -266.235538 12.867519 BFGS: 107 14:50:16 -266.374812 12.448580 BFGS: 108 14:50:16 -266.515494 12.048422 BFGS: 109 14:50:16 -266.658735 11.654103 BFGS: 110 14:50:16 -266.803770 11.261685 BFGS: 111 14:50:16 -266.950652 10.883224 BFGS: 112 14:50:16 -267.099814 10.509601 BFGS: 113 14:50:16 -267.251525 10.148431 BFGS: 114 14:50:16 -267.404753 9.781357 BFGS: 115 14:50:16 -267.559966 9.418149 BFGS: 116 14:50:16 -267.716903 9.058276 BFGS: 117 14:50:16 -267.874989 8.699221 BFGS: 118 14:50:16 -268.033577 8.344156 BFGS: 119 14:50:16 -268.192339 7.980583 BFGS: 120 14:50:16 -268.350781 7.623848 BFGS: 121 14:50:16 -268.507673 7.258879 BFGS: 122 14:50:16 -268.662586 6.887785 BFGS: 123 14:50:16 -268.814333 6.511108 BFGS: 124 14:50:17 -268.961643 6.125257 BFGS: 125 14:50:17 -269.102924 5.729870 BFGS: 126 14:50:17 -269.236674 5.319091 BFGS: 127 14:50:17 -269.360676 4.895929 BFGS: 128 14:50:17 -269.472104 4.442651 BFGS: 129 14:50:17 -269.566822 3.985952 BFGS: 130 14:50:17 -269.637936 3.472105 BFGS: 131 14:50:17 -269.681572 3.043416 BFGS: 132 14:50:17 -269.696460 2.415971 BFGS: 133 14:50:17 -269.704023 2.502417 BFGS: 134 14:50:17 -269.709883 2.555800 BFGS: 135 14:50:17 -269.715476 2.578100 BFGS: 136 14:50:17 -269.716109 2.574085 BFGS: 137 14:50:17 -269.718188 2.591911 BFGS: 138 14:50:17 -269.719208 2.639303 BFGS: 139 14:50:18 -269.721411 2.750910 BFGS: 140 14:50:18 -269.724546 2.878943 BFGS: 141 14:50:18 -269.731750 3.082287 BFGS: 142 14:50:18 -269.748464 3.390411 BFGS: 143 14:50:18 -269.788329 3.858481 BFGS: 144 14:50:18 -269.836895 4.249426 BFGS: 145 14:50:18 -269.894319 4.591810 BFGS: 146 14:50:18 -269.957006 4.908230 BFGS: 147 14:50:18 -270.020376 5.222075 BFGS: 148 14:50:18 -270.084012 5.529776 BFGS: 149 14:50:18 -270.148328 5.850708 BFGS: 150 14:50:18 -270.214591 6.170993 BFGS: 151 14:50:19 -270.283532 6.494416 BFGS: 152 14:50:19 -270.357429 6.824576 BFGS: 153 14:50:19 -270.433720 7.159778 BFGS: 154 14:50:19 -270.514358 7.498815 BFGS: 155 14:50:19 -270.600752 7.838946 BFGS: 156 14:50:20 -270.692665 8.183511 BFGS: 157 14:50:20 -270.791583 8.528761 BFGS: 158 14:50:20 -270.898328 8.877492 BFGS: 159 14:50:20 -271.013880 9.220077 BFGS: 160 14:50:20 -271.140428 9.570803 BFGS: 161 14:50:21 -271.278707 9.929414 BFGS: 162 14:50:21 -271.430937 10.276605 BFGS: 163 14:50:21 -271.598269 10.624437 BFGS: 164 14:50:22 -271.782651 10.971429 BFGS: 165 14:50:22 -271.986162 11.317695 BFGS: 166 14:50:23 -272.211459 11.666407 BFGS: 167 14:50:23 -272.459429 12.009372 BFGS: 168 14:50:23 -272.731762 12.353197 BFGS: 169 14:50:23 -273.030006 12.694760 BFGS: 170 14:50:24 -273.355936 13.034096 BFGS: 171 14:50:24 -273.711297 13.370399 BFGS: 172 14:50:24 -274.097723 13.701965 BFGS: 173 14:50:24 -274.516840 14.030240 BFGS: 174 14:50:24 -274.970053 14.347076 BFGS: 175 14:50:24 -275.458419 14.665683 BFGS: 176 14:50:25 -275.981514 14.975321 BFGS: 177 14:50:25 -276.539530 15.273018 BFGS: 178 14:50:25 -277.134022 15.563902 BFGS: 179 14:50:25 -277.760136 15.840905 BFGS: 180 14:50:25 -278.415386 16.101114 BFGS: 181 14:50:25 -279.096060 16.344788 BFGS: 182 14:50:25 -279.798039 16.567953 BFGS: 183 14:50:26 -280.516553 16.767654 BFGS: 184 14:50:26 -281.246974 16.946989 BFGS: 185 14:50:26 -281.981908 17.104511 BFGS: 186 14:50:26 -282.717047 17.232211 BFGS: 187 14:50:26 -283.442448 17.358014 BFGS: 188 14:50:27 -284.166021 17.433112 BFGS: 189 14:50:27 -284.862993 17.542784 BFGS: 190 14:50:27 -285.560887 17.580327 BFGS: 191 14:50:27 -286.231912 17.641435 BFGS: 192 14:50:28 -286.890468 17.665324 BFGS: 193 14:50:28 -287.529406 17.695828 BFGS: 194 14:50:28 -288.152090 17.688645 BFGS: 195 14:50:28 -288.756619 17.680910 BFGS: 196 14:50:29 -289.344045 17.656656 BFGS: 197 14:50:29 -289.912522 17.625579 BFGS: 198 14:50:29 -290.463070 17.579404 BFGS: 199 14:50:30 -290.994455 17.524095 BFGS: 200 14:50:30 -291.506736 17.454321 BFGS: 201 14:50:30 -291.998789 17.379406 BFGS: 202 14:50:30 -292.469878 17.282155 BFGS: 203 14:50:31 -292.919339 17.169694 BFGS: 204 14:50:31 -293.346377 17.038855 BFGS: 205 14:50:31 -293.750402 16.887211 BFGS: 206 14:50:31 -294.131852 16.707467 BFGS: 207 14:50:32 -294.492882 16.501352 BFGS: 208 14:50:32 -294.833969 16.269408 BFGS: 209 14:50:32 -295.161267 15.977624 BFGS: 210 14:50:32 -295.486444 15.625766 BFGS: 211 14:50:33 -295.830771 15.151511 BFGS: 212 14:50:33 -296.190796 14.614526 BFGS: 213 14:50:33 -296.576779 14.289507 BFGS: 214 14:50:33 -296.993077 14.346461 BFGS: 215 14:50:33 -297.436076 14.192415 BFGS: 216 14:50:33 -297.901742 13.782333 BFGS: 217 14:50:34 -298.371427 13.311624 BFGS: 218 14:50:34 -298.849251 12.626701 BFGS: 219 14:50:34 -299.313744 11.917862 BFGS: 220 14:50:34 -299.779300 10.953806 BFGS: 221 14:50:35 -300.223638 9.870950 BFGS: 222 14:50:35 -300.660948 8.383050 BFGS: 223 14:50:35 -300.997287 6.910916 BFGS: 224 14:50:35 -301.242134 5.443690 BFGS: 225 14:50:35 -301.435020 5.040421 BFGS: 226 14:50:35 -301.597082 4.786263 BFGS: 227 14:50:36 -301.748881 4.458120 BFGS: 228 14:50:36 -301.915313 4.163842 BFGS: 229 14:50:36 -302.145216 3.622899 BFGS: 230 14:50:36 -302.402168 3.127678 BFGS: 231 14:50:36 -302.657719 2.660784 BFGS: 232 14:50:36 -302.929143 2.797311 BFGS: 233 14:50:36 -303.173893 2.774725 BFGS: 234 14:50:36 -303.390864 2.614319 BFGS: 235 14:50:36 -303.576223 2.334842 BFGS: 236 14:50:37 -303.724634 1.926790 BFGS: 237 14:50:37 -303.827934 1.332029 BFGS: 238 14:50:37 -303.867666 0.342413 BFGS: 239 14:50:37 -303.875066 0.257482 BFGS: 240 14:50:38 -303.877766 0.045788 BFGS: 241 14:50:38 -303.877846 0.039337 BFGS: 242 14:50:38 -303.877897 0.018310 BFGS: 243 14:50:38 -303.877911 0.004559 BFGS: 244 14:50:39 -303.877913 0.002113 BFGS: 245 14:50:39 -303.877913 0.001087 BFGS: 246 14:50:39 -303.877913 0.000411 BFGS: 247 14:50:39 -303.877913 0.000116 BFGS: 248 14:50:39 -303.877913 0.000036 BFGS: 249 14:50:40 -303.877913 0.000012 BFGS: 250 14:50:40 -303.877913 0.000007 BFGS: 251 14:50:40 -303.877913 0.000001 BFGS: 252 14:50:40 -303.877913 0.000000 BFGS: 253 14:50:41 -303.877913 0.000000 BFGS: 254 14:50:41 -303.877913 0.000000 Minimization converged after 254 steps. Maximum force component: 4.350560457556746e-09 eV/Angstrom Maximum stress component: 1.1860343530128116e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.55064129e-34 2.61708376e-01 2.50000000e-01] [9.68754097e-35 7.38291624e-01 7.50000000e-01] [5.00000000e-01 7.61708376e-01 2.50000000e-01] [5.00000000e-01 2.38291624e-01 7.50000000e-01] [0.00000000e+00 9.81957402e-01 2.50000000e-01] [1.06484903e-34 1.80425979e-02 7.50000000e-01] [5.00000000e-01 4.81957402e-01 2.50000000e-01] [5.00000000e-01 5.18042598e-01 7.50000000e-01] [0.00000000e+00 2.77274516e-01 9.69600555e-01] [9.39289927e-36 7.22725484e-01 4.69600555e-01] [0.00000000e+00 2.77274516e-01 5.30399445e-01] [0.00000000e+00 7.22725484e-01 3.03994452e-02] [5.00000000e-01 7.77274516e-01 9.69600555e-01] [5.00000000e-01 2.22725484e-01 4.69600555e-01] [5.00000000e-01 7.77274516e-01 5.30399445e-01] [5.00000000e-01 2.22725484e-01 3.03994452e-02]] cellpar = Cell([[2.382636525163199, -1.0548411009977187e-35, 0.0], [-4.5659431168135554e-36, 6.871357375667976, 0.0], [0.0, 0.0, 7.327504330832296]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.93682626e-32 -3.43829491e-09 0.00000000e+00] [ 8.81047878e-32 3.43829491e-09 2.89019085e-30] [ 2.28471001e-45 -3.43829491e-09 0.00000000e+00] [ 1.54183379e-31 3.43829491e-09 4.33528627e-30] [-1.84716290e-45 2.77982359e-09 0.00000000e+00] [ 5.87365252e-32 -2.77982359e-09 -1.62573235e-30] [-2.93682626e-32 2.77982359e-09 0.00000000e+00] [ 2.93682626e-32 -2.77982359e-09 -2.34828007e-30] [ 8.81047878e-32 4.35056046e-09 -1.94539035e-09] [-2.93682626e-32 -4.35056046e-09 -1.94539035e-09] [-5.87365252e-32 4.35056046e-09 1.94539035e-09] [ 2.89090066e-45 -4.35056046e-09 1.94539035e-09] [-2.89090066e-45 4.35056046e-09 -1.94539035e-09] [-3.02860208e-32 -4.35056046e-09 -1.94539035e-09] [-2.89090066e-45 4.35056046e-09 1.94539035e-09] [ 5.87365252e-32 -4.35056046e-09 1.94539035e-09]] stress = [ 3.08549553e-10 1.18603435e-09 1.50281608e-10 0.00000000e+00 0.00000000e+00 -6.34970069e-45] energy per atom = -15.193895638427941 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0