element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.108', '0.70741418', '0.72540799', '0.94957032', '0.89541294', '0.25601055', '0.029220584', '0.15255475', '0.38575726', '0.1043163'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O', 'O'] representative atom coordinates = [[0.89541294 0.25601055 0.02922058] [0. 0.94957032 0.25 ] [0.15255475 0.38575726 0.1043163 ]] spacegroup = 60 cell = [[7.108, 0, 0], [0, 5.0283, 0], [0, 0, 5.1562]] ========================================= Step Time Energy fmax BFGS: 0 14:54:58 -182.409737 7.302463 BFGS: 1 14:54:59 -185.012286 6.656394 BFGS: 2 14:54:59 -185.989894 6.407467 BFGS: 3 14:54:59 -186.871395 6.088916 BFGS: 4 14:54:59 -187.739624 5.808099 BFGS: 5 14:54:59 -188.579877 5.517072 BFGS: 6 14:54:59 -189.398903 5.227166 BFGS: 7 14:54:59 -190.190600 4.929897 BFGS: 8 14:55:00 -190.961114 4.622097 BFGS: 9 14:55:00 -191.716053 4.321166 BFGS: 10 14:55:00 -192.466777 4.023383 BFGS: 11 14:55:00 -193.225557 3.741279 BFGS: 12 14:55:00 -194.002673 3.481796 BFGS: 13 14:55:00 -194.682032 3.171962 BFGS: 14 14:55:00 -195.351577 2.834820 BFGS: 15 14:55:00 -196.116697 2.581276 BFGS: 16 14:55:00 -197.289245 2.713639 BFGS: 17 14:55:00 -199.185158 3.492030 BFGS: 18 14:55:00 -201.532173 5.084279 BFGS: 19 14:55:00 -203.732964 8.476042 BFGS: 20 14:55:00 -206.029275 11.556793 BFGS: 21 14:55:00 -208.502951 14.220254 BFGS: 22 14:55:01 -211.485417 16.349987 BFGS: 23 14:55:01 -215.228453 17.931684 BFGS: 24 14:55:01 -219.846547 19.017311 BFGS: 25 14:55:01 -225.056217 19.412542 BFGS: 26 14:55:01 -227.900610 19.708279 BFGS: 27 14:55:01 -230.204034 17.981215 BFGS: 28 14:55:01 -231.700059 18.579931 BFGS: 29 14:55:01 -233.323603 19.271317 BFGS: 30 14:55:01 -235.674061 20.264345 BFGS: 31 14:55:01 -238.487065 21.073785 BFGS: 32 14:55:01 -242.084789 22.007517 BFGS: 33 14:55:02 -246.725460 22.577746 BFGS: 34 14:55:02 -251.839596 22.969758 BFGS: 35 14:55:02 -256.739154 22.156986 BFGS: 36 14:55:02 -259.203037 21.560699 BFGS: 37 14:55:02 -260.125737 20.137744 BFGS: 38 14:55:02 -260.939720 19.647582 BFGS: 39 14:55:02 -261.657698 19.369189 BFGS: 40 14:55:02 -262.322852 19.208016 BFGS: 41 14:55:02 -262.959001 19.073406 BFGS: 42 14:55:02 -263.579105 18.936964 BFGS: 43 14:55:03 -264.185872 18.799538 BFGS: 44 14:55:03 -264.781133 18.661436 BFGS: 45 14:55:03 -265.363236 18.526066 BFGS: 46 14:55:03 -265.938644 18.379183 BFGS: 47 14:55:03 -266.503686 18.230733 BFGS: 48 14:55:03 -267.059504 18.080695 BFGS: 49 14:55:03 -267.605774 17.927431 BFGS: 50 14:55:03 -268.145160 17.765744 BFGS: 51 14:55:03 -268.674671 17.604687 BFGS: 52 14:55:03 -269.202912 17.420019 BFGS: 53 14:55:03 -269.726032 17.224528 BFGS: 54 14:55:04 -270.248009 17.009609 BFGS: 55 14:55:04 -270.767797 16.782848 BFGS: 56 14:55:04 -271.289273 16.533402 BFGS: 57 14:55:04 -271.797289 16.274733 BFGS: 58 14:55:04 -272.280161 16.016240 BFGS: 59 14:55:04 -272.740443 15.751818 BFGS: 60 14:55:04 -273.181123 15.477708 BFGS: 61 14:55:04 -273.604286 15.203032 BFGS: 62 14:55:04 -274.011567 14.923526 BFGS: 63 14:55:04 -274.405482 14.638249 BFGS: 64 14:55:05 -274.786625 14.356344 BFGS: 65 14:55:05 -275.158593 14.071518 BFGS: 66 14:55:05 -275.523810 13.775110 BFGS: 67 14:55:05 -275.879469 13.486938 BFGS: 68 14:55:05 -276.231342 13.188640 BFGS: 69 14:55:05 -276.576644 12.892264 BFGS: 70 14:55:05 -276.919679 12.585516 BFGS: 71 14:55:05 -277.257578 12.280123 BFGS: 72 14:55:05 -277.594274 11.967278 BFGS: 73 14:55:05 -277.924649 11.662424 BFGS: 74 14:55:06 -278.256811 11.339593 BFGS: 75 14:55:06 -278.583484 11.023667 BFGS: 76 14:55:06 -278.910955 10.696037 BFGS: 77 14:55:06 -279.233712 10.374983 BFGS: 78 14:55:06 -279.556253 10.046297 BFGS: 79 14:55:06 -279.875316 9.719776 BFGS: 80 14:55:06 -280.194706 9.383963 BFGS: 81 14:55:06 -280.508967 9.055951 BFGS: 82 14:55:06 -280.823649 8.724080 BFGS: 83 14:55:06 -281.134259 8.396468 BFGS: 84 14:55:06 -281.443689 8.068858 BFGS: 85 14:55:07 -281.750326 7.743624 BFGS: 86 14:55:07 -282.054121 7.419869 BFGS: 87 14:55:07 -282.357294 7.094596 BFGS: 88 14:55:07 -282.655288 6.777567 BFGS: 89 14:55:07 -282.953315 6.459982 BFGS: 90 14:55:07 -283.246046 6.149513 BFGS: 91 14:55:07 -283.538332 5.841454 BFGS: 92 14:55:07 -283.825499 5.539775 BFGS: 93 14:55:07 -284.112519 5.242693 BFGS: 94 14:55:07 -284.394008 4.952404 BFGS: 95 14:55:08 -284.676800 4.664713 BFGS: 96 14:55:08 -284.952756 4.386393 BFGS: 97 14:55:08 -285.229463 4.118703 BFGS: 98 14:55:08 -285.500674 3.854446 BFGS: 99 14:55:08 -285.773305 3.599826 BFGS: 100 14:55:08 -286.039923 3.350376 BFGS: 101 14:55:08 -286.307970 3.236742 BFGS: 102 14:55:08 -286.570943 3.281256 BFGS: 103 14:55:08 -286.834599 3.343387 BFGS: 104 14:55:09 -287.093151 3.388677 BFGS: 105 14:55:09 -287.354364 3.465199 BFGS: 106 14:55:09 -287.611164 3.506193 BFGS: 107 14:55:09 -287.870850 3.573160 BFGS: 108 14:55:09 -288.127167 3.627718 BFGS: 109 14:55:09 -288.385014 3.694142 BFGS: 110 14:55:09 -288.641734 3.755550 BFGS: 111 14:55:09 -288.899488 3.822713 BFGS: 112 14:55:09 -289.156860 3.887957 BFGS: 113 14:55:10 -289.415118 3.958285 BFGS: 114 14:55:10 -289.673949 4.027853 BFGS: 115 14:55:10 -289.934542 4.103063 BFGS: 116 14:55:10 -290.199193 4.184151 BFGS: 117 14:55:10 -290.468244 4.269373 BFGS: 118 14:55:10 -290.744846 4.355024 BFGS: 119 14:55:10 -291.030706 4.444256 BFGS: 120 14:55:10 -291.328299 4.532739 BFGS: 121 14:55:10 -291.639859 4.621431 BFGS: 122 14:55:10 -291.968543 4.706115 BFGS: 123 14:55:11 -292.316054 4.788263 BFGS: 124 14:55:11 -292.685674 4.867632 BFGS: 125 14:55:11 -293.078811 4.940195 BFGS: 126 14:55:11 -293.496489 5.005502 BFGS: 127 14:55:11 -293.940903 5.065369 BFGS: 128 14:55:11 -294.411120 5.113662 BFGS: 129 14:55:11 -294.909360 5.154963 BFGS: 130 14:55:11 -295.433706 5.185638 BFGS: 131 14:55:11 -295.986319 5.211088 BFGS: 132 14:55:11 -296.563367 5.213614 BFGS: 133 14:55:12 -297.169607 5.224996 BFGS: 134 14:55:12 -297.793000 5.207379 BFGS: 135 14:55:12 -298.443344 5.195496 BFGS: 136 14:55:12 -299.102006 5.218875 BFGS: 137 14:55:12 -299.792463 5.560420 BFGS: 138 14:55:12 -300.466162 5.637776 BFGS: 139 14:55:12 -301.217392 6.565752 BFGS: 140 14:55:12 -301.927853 7.018171 BFGS: 141 14:55:12 -302.643644 6.878959 BFGS: 142 14:55:13 -303.361470 6.856341 BFGS: 143 14:55:13 -304.038307 6.358765 BFGS: 144 14:55:13 -304.825850 6.930269 BFGS: 145 14:55:13 -305.595499 7.371044 BFGS: 146 14:55:13 -306.362183 7.807158 BFGS: 147 14:55:13 -307.122963 8.213290 BFGS: 148 14:55:13 -307.877616 8.605545 BFGS: 149 14:55:14 -308.623374 8.976065 BFGS: 150 14:55:14 -309.360139 9.330061 BFGS: 151 14:55:14 -310.087303 9.660702 BFGS: 152 14:55:14 -310.802201 9.959729 BFGS: 153 14:55:14 -311.504665 10.229484 BFGS: 154 14:55:14 -312.194078 10.470714 BFGS: 155 14:55:14 -312.868874 10.676955 BFGS: 156 14:55:14 -313.529814 10.861030 BFGS: 157 14:55:14 -314.174343 10.996423 BFGS: 158 14:55:15 -314.803743 11.109247 BFGS: 159 14:55:15 -315.415830 11.215604 BFGS: 160 14:55:15 -316.010603 11.237836 BFGS: 161 14:55:15 -316.589429 11.219315 BFGS: 162 14:55:15 -317.149784 11.161090 BFGS: 163 14:55:15 -317.691467 11.058212 BFGS: 164 14:55:15 -318.213227 10.911960 BFGS: 165 14:55:15 -318.714317 10.722665 BFGS: 166 14:55:16 -319.193506 10.488844 BFGS: 167 14:55:16 -319.649916 10.222851 BFGS: 168 14:55:16 -320.081615 9.900674 BFGS: 169 14:55:16 -320.488015 9.530040 BFGS: 170 14:55:16 -320.868158 9.117143 BFGS: 171 14:55:16 -321.219708 8.916416 BFGS: 172 14:55:16 -321.542358 8.893582 BFGS: 173 14:55:16 -321.833934 8.843356 BFGS: 174 14:55:16 -322.094512 8.752283 BFGS: 175 14:55:16 -322.323868 8.616920 BFGS: 176 14:55:16 -322.522959 8.430025 BFGS: 177 14:55:16 -322.695049 8.184862 BFGS: 178 14:55:17 -322.841863 7.871661 BFGS: 179 14:55:17 -322.977163 7.508288 BFGS: 180 14:55:17 -323.128694 7.103521 BFGS: 181 14:55:17 -323.313798 6.664062 BFGS: 182 14:55:17 -323.538950 6.194544 BFGS: 183 14:55:17 -323.803473 5.691000 BFGS: 184 14:55:17 -324.098289 5.137309 BFGS: 185 14:55:17 -324.398606 4.507946 BFGS: 186 14:55:17 -324.640851 3.902226 BFGS: 187 14:55:17 -324.829800 4.328284 BFGS: 188 14:55:17 -325.046523 4.416266 BFGS: 189 14:55:17 -325.290968 4.027812 BFGS: 190 14:55:17 -325.551590 3.720831 BFGS: 191 14:55:18 -325.752610 3.697609 BFGS: 192 14:55:18 -325.883822 3.577030 BFGS: 193 14:55:18 -325.987778 3.425244 BFGS: 194 14:55:18 -326.075793 3.248115 BFGS: 195 14:55:18 -326.150306 3.072631 BFGS: 196 14:55:18 -326.214186 2.897896 BFGS: 197 14:55:18 -326.268447 2.735576 BFGS: 198 14:55:18 -326.314703 2.581525 BFGS: 199 14:55:18 -326.353736 2.440751 BFGS: 200 14:55:18 -326.386503 2.309466 BFGS: 201 14:55:18 -326.413670 2.188601 BFGS: 202 14:55:18 -326.435898 2.079836 BFGS: 203 14:55:19 -326.453413 1.976505 BFGS: 204 14:55:19 -326.466664 1.881296 BFGS: 205 14:55:19 -326.475996 1.792690 BFGS: 206 14:55:19 -326.481745 1.708259 BFGS: 207 14:55:19 -326.484672 1.655178 BFGS: 208 14:55:19 -326.488312 1.619788 BFGS: 209 14:55:20 -326.498532 1.570506 BFGS: 210 14:55:20 -326.517849 1.541300 BFGS: 211 14:55:20 -326.554791 1.552293 BFGS: 212 14:55:20 -326.581245 1.577253 BFGS: 213 14:55:20 -326.607276 1.588100 BFGS: 214 14:55:20 -326.634431 1.580454 BFGS: 215 14:55:20 -326.664706 1.553136 BFGS: 216 14:55:20 -326.698266 1.499260 BFGS: 217 14:55:21 -326.736086 1.417752 BFGS: 218 14:55:21 -326.778633 1.302548 BFGS: 219 14:55:21 -326.824411 1.152756 BFGS: 220 14:55:21 -326.874908 0.959980 BFGS: 221 14:55:21 -326.928370 0.708036 BFGS: 222 14:55:21 -326.980574 0.455168 BFGS: 223 14:55:21 -327.013911 0.190553 BFGS: 224 14:55:21 -327.018131 0.154970 BFGS: 225 14:55:22 -327.019974 0.089679 BFGS: 226 14:55:22 -327.020351 0.054398 BFGS: 227 14:55:22 -327.020434 0.035416 BFGS: 228 14:55:22 -327.020452 0.015830 BFGS: 229 14:55:22 -327.020458 0.004721 BFGS: 230 14:55:22 -327.020459 0.001000 BFGS: 231 14:55:22 -327.020459 0.000178 BFGS: 232 14:55:22 -327.020459 0.000037 BFGS: 233 14:55:22 -327.020459 0.000025 BFGS: 234 14:55:23 -327.020459 0.000020 BFGS: 235 14:55:23 -327.020459 0.000010 BFGS: 236 14:55:23 -327.020459 0.000002 BFGS: 237 14:55:23 -327.020459 0.000000 BFGS: 238 14:55:23 -327.020459 0.000000 BFGS: 239 14:55:23 -327.020459 0.000000 BFGS: 240 14:55:23 -327.020459 0.000000 BFGS: 241 14:55:23 -327.020459 0.000000 Minimization converged after 241 steps. Maximum force component: 4.4933027275803074e-09 eV/Angstrom Maximum stress component: 8.852196361598827e-10 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 = [[8.97786494e-01 2.39870891e-01 9.24392988e-01] [6.02213506e-01 2.60129109e-01 4.24392988e-01] [1.02213506e-01 2.39870891e-01 5.75607012e-01] [3.97786494e-01 2.60129109e-01 7.56070125e-02] [1.02213506e-01 7.60129109e-01 7.56070125e-02] [3.97786494e-01 7.39870891e-01 5.75607012e-01] [8.97786494e-01 7.60129109e-01 4.24392988e-01] [6.02213506e-01 7.39870891e-01 9.24392988e-01] [0.00000000e+00 1.50847389e-01 2.50000000e-01] [5.00000000e-01 3.49152611e-01 7.50000000e-01] [6.42231526e-33 8.49152611e-01 7.50000000e-01] [5.00000000e-01 6.50847389e-01 2.50000000e-01] [1.43056617e-01 4.26340193e-01 2.95913148e-01] [3.56943383e-01 7.36598073e-02 7.95913148e-01] [8.56943383e-01 4.26340193e-01 2.04086852e-01] [6.43056617e-01 7.36598073e-02 7.04086852e-01] [8.56943383e-01 5.73659807e-01 7.04086852e-01] [6.43056617e-01 9.26340193e-01 2.04086852e-01] [1.43056617e-01 5.73659807e-01 7.95913148e-01] [3.56943383e-01 9.26340193e-01 2.95913148e-01]] cellpar = Cell([[4.2503907197286805, 3.6203164670738645e-35, 0.0], [3.4767540387936197e-35, 4.149893034961168, 0.0], [0.0, 0.0, 6.272212150667569]]) forces = [[-1.52362369e-09 3.78594063e-09 2.02251949e-09] [ 1.52362369e-09 -3.78594063e-09 2.02251949e-09] [ 1.52362369e-09 3.78594063e-09 -2.02251949e-09] [-1.52362369e-09 -3.78594063e-09 -2.02251949e-09] [ 1.52362369e-09 -3.78594063e-09 -2.02251949e-09] [-1.52362369e-09 3.78594063e-09 -2.02251949e-09] [-1.52362369e-09 -3.78594063e-09 2.02251949e-09] [ 1.52362369e-09 3.78594063e-09 2.02251949e-09] [-2.43107315e-44 -2.90175648e-09 0.00000000e+00] [ 2.43107315e-44 2.90175648e-09 0.00000000e+00] [ 2.43107315e-44 2.90175648e-09 0.00000000e+00] [-8.38241768e-31 -2.90175648e-09 0.00000000e+00] [ 3.68833156e-09 4.49330273e-09 9.64990505e-11] [-3.68833156e-09 -4.49330273e-09 9.64990505e-11] [-3.68833156e-09 4.49330273e-09 -9.64990505e-11] [ 3.68833156e-09 -4.49330273e-09 -9.64990505e-11] [-3.68833156e-09 -4.49330273e-09 -9.64990505e-11] [ 3.68833156e-09 4.49330273e-09 -9.64990505e-11] [ 3.68833156e-09 -4.49330273e-09 9.64990505e-11] [-3.68833156e-09 4.49330273e-09 9.64990505e-11]] stress = [-5.59457290e-10 -7.32921361e-10 -8.85219636e-10 0.00000000e+00 0.00000000e+00 2.23616930e-32] energy per atom = -16.351022930098914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0