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 13:45:57 -182.409737 7.3025 BFGS: 1 13:45:57 -185.012286 6.6564 BFGS: 2 13:45:57 -185.989894 6.4075 BFGS: 3 13:45:57 -186.871395 6.0889 BFGS: 4 13:45:57 -187.739624 5.8081 BFGS: 5 13:45:57 -188.579877 5.5171 BFGS: 6 13:45:57 -189.398903 5.2272 BFGS: 7 13:45:57 -190.190600 4.9299 BFGS: 8 13:45:57 -190.961114 4.6221 BFGS: 9 13:45:57 -191.716053 4.3212 BFGS: 10 13:45:57 -192.466777 4.0234 BFGS: 11 13:45:57 -193.225557 3.7413 BFGS: 12 13:45:57 -194.002673 3.4818 BFGS: 13 13:45:57 -194.682032 3.1720 BFGS: 14 13:45:57 -195.351577 2.8348 BFGS: 15 13:45:57 -196.116697 2.5813 BFGS: 16 13:45:57 -197.289245 2.7136 BFGS: 17 13:45:57 -199.185158 3.4920 BFGS: 18 13:45:57 -201.532173 5.0843 BFGS: 19 13:45:57 -203.732964 8.4760 BFGS: 20 13:45:57 -206.029275 11.5568 BFGS: 21 13:45:58 -208.502951 14.2203 BFGS: 22 13:45:58 -211.485417 16.3500 BFGS: 23 13:45:58 -215.228453 17.9317 BFGS: 24 13:45:58 -219.846547 19.0173 BFGS: 25 13:45:58 -225.056217 19.4125 BFGS: 26 13:45:58 -227.900610 19.7083 BFGS: 27 13:45:58 -230.204034 17.9812 BFGS: 28 13:45:58 -231.700059 18.5799 BFGS: 29 13:45:58 -233.323603 19.2713 BFGS: 30 13:45:58 -235.674061 20.2643 BFGS: 31 13:45:58 -238.487065 21.0738 BFGS: 32 13:45:58 -242.084789 22.0075 BFGS: 33 13:45:58 -246.725460 22.5777 BFGS: 34 13:45:58 -251.839596 22.9698 BFGS: 35 13:45:58 -256.739154 22.1570 BFGS: 36 13:45:58 -259.203037 21.5607 BFGS: 37 13:45:58 -260.125737 20.1377 BFGS: 38 13:45:58 -260.939720 19.6476 BFGS: 39 13:45:58 -261.657698 19.3692 BFGS: 40 13:45:58 -262.322852 19.2080 BFGS: 41 13:45:58 -262.959001 19.0734 BFGS: 42 13:45:58 -263.579105 18.9370 BFGS: 43 13:45:58 -264.185872 18.7995 BFGS: 44 13:45:58 -264.781133 18.6614 BFGS: 45 13:45:58 -265.363236 18.5261 BFGS: 46 13:45:58 -265.938644 18.3792 BFGS: 47 13:45:58 -266.503686 18.2307 BFGS: 48 13:45:58 -267.059504 18.0807 BFGS: 49 13:45:58 -267.605774 17.9274 BFGS: 50 13:45:58 -268.145160 17.7657 BFGS: 51 13:45:58 -268.674671 17.6047 BFGS: 52 13:45:58 -269.202912 17.4200 BFGS: 53 13:45:59 -269.726032 17.2245 BFGS: 54 13:45:59 -270.248009 17.0096 BFGS: 55 13:45:59 -270.767797 16.7828 BFGS: 56 13:45:59 -271.289273 16.5334 BFGS: 57 13:45:59 -271.797289 16.2747 BFGS: 58 13:45:59 -272.280161 16.0162 BFGS: 59 13:45:59 -272.740443 15.7518 BFGS: 60 13:45:59 -273.181123 15.4777 BFGS: 61 13:45:59 -273.604286 15.2030 BFGS: 62 13:45:59 -274.011567 14.9235 BFGS: 63 13:45:59 -274.405482 14.6382 BFGS: 64 13:45:59 -274.786625 14.3563 BFGS: 65 13:45:59 -275.158593 14.0715 BFGS: 66 13:45:59 -275.523810 13.7751 BFGS: 67 13:45:59 -275.879469 13.4869 BFGS: 68 13:45:59 -276.231342 13.1886 BFGS: 69 13:45:59 -276.576644 12.8923 BFGS: 70 13:45:59 -276.919679 12.5855 BFGS: 71 13:45:59 -277.257578 12.2801 BFGS: 72 13:45:59 -277.594274 11.9673 BFGS: 73 13:45:59 -277.924649 11.6624 BFGS: 74 13:45:59 -278.256811 11.3396 BFGS: 75 13:45:59 -278.583484 11.0237 BFGS: 76 13:45:59 -278.910955 10.6960 BFGS: 77 13:45:59 -279.233712 10.3750 BFGS: 78 13:45:59 -279.556253 10.0463 BFGS: 79 13:45:59 -279.875316 9.7198 BFGS: 80 13:45:59 -280.194706 9.3840 BFGS: 81 13:45:59 -280.508967 9.0560 BFGS: 82 13:46:00 -280.823649 8.7241 BFGS: 83 13:46:00 -281.134259 8.3965 BFGS: 84 13:46:00 -281.443689 8.0689 BFGS: 85 13:46:00 -281.750326 7.7436 BFGS: 86 13:46:00 -282.054121 7.4199 BFGS: 87 13:46:01 -282.357294 7.0946 BFGS: 88 13:46:01 -282.655288 6.7776 BFGS: 89 13:46:01 -282.953315 6.4600 BFGS: 90 13:46:01 -283.246046 6.1495 BFGS: 91 13:46:01 -283.538332 5.8415 BFGS: 92 13:46:01 -283.825499 5.5398 BFGS: 93 13:46:02 -284.112519 5.2427 BFGS: 94 13:46:02 -284.394008 4.9524 BFGS: 95 13:46:02 -284.676800 4.6647 BFGS: 96 13:46:02 -284.952756 4.3864 BFGS: 97 13:46:03 -285.229463 4.1187 BFGS: 98 13:46:03 -285.500674 3.8544 BFGS: 99 13:46:03 -285.773305 3.5998 BFGS: 100 13:46:03 -286.039923 3.3504 BFGS: 101 13:46:03 -286.307970 3.2367 BFGS: 102 13:46:03 -286.570943 3.2813 BFGS: 103 13:46:03 -286.834599 3.3434 BFGS: 104 13:46:03 -287.093151 3.3887 BFGS: 105 13:46:03 -287.354364 3.4652 BFGS: 106 13:46:03 -287.611164 3.5062 BFGS: 107 13:46:03 -287.870850 3.5732 BFGS: 108 13:46:03 -288.127167 3.6277 BFGS: 109 13:46:03 -288.385014 3.6941 BFGS: 110 13:46:03 -288.641734 3.7556 BFGS: 111 13:46:03 -288.899488 3.8227 BFGS: 112 13:46:03 -289.156860 3.8880 BFGS: 113 13:46:03 -289.415118 3.9583 BFGS: 114 13:46:03 -289.673949 4.0279 BFGS: 115 13:46:03 -289.934542 4.1031 BFGS: 116 13:46:03 -290.199193 4.1842 BFGS: 117 13:46:03 -290.468244 4.2694 BFGS: 118 13:46:03 -290.744846 4.3550 BFGS: 119 13:46:03 -291.030706 4.4443 BFGS: 120 13:46:03 -291.328299 4.5327 BFGS: 121 13:46:03 -291.639859 4.6214 BFGS: 122 13:46:04 -291.968543 4.7061 BFGS: 123 13:46:04 -292.316054 4.7883 BFGS: 124 13:46:04 -292.685674 4.8676 BFGS: 125 13:46:04 -293.078811 4.9402 BFGS: 126 13:46:04 -293.496489 5.0055 BFGS: 127 13:46:04 -293.940903 5.0654 BFGS: 128 13:46:04 -294.411120 5.1137 BFGS: 129 13:46:04 -294.909360 5.1550 BFGS: 130 13:46:04 -295.433706 5.1856 BFGS: 131 13:46:04 -295.986319 5.2111 BFGS: 132 13:46:04 -296.563367 5.2136 BFGS: 133 13:46:04 -297.169607 5.2250 BFGS: 134 13:46:04 -297.793000 5.2074 BFGS: 135 13:46:04 -298.443344 5.1955 BFGS: 136 13:46:04 -299.102006 5.2189 BFGS: 137 13:46:04 -299.792463 5.5604 BFGS: 138 13:46:04 -300.466162 5.6378 BFGS: 139 13:46:04 -301.217392 6.5658 BFGS: 140 13:46:04 -301.927853 7.0182 BFGS: 141 13:46:04 -302.643644 6.8790 BFGS: 142 13:46:04 -303.361470 6.8563 BFGS: 143 13:46:04 -304.038307 6.3588 BFGS: 144 13:46:04 -304.825850 6.9303 BFGS: 145 13:46:05 -305.595499 7.3710 BFGS: 146 13:46:05 -306.362183 7.8072 BFGS: 147 13:46:05 -307.122963 8.2133 BFGS: 148 13:46:05 -307.877616 8.6055 BFGS: 149 13:46:05 -308.623374 8.9761 BFGS: 150 13:46:05 -309.360139 9.3301 BFGS: 151 13:46:05 -310.087303 9.6607 BFGS: 152 13:46:05 -310.802201 9.9597 BFGS: 153 13:46:05 -311.504665 10.2295 BFGS: 154 13:46:05 -312.194078 10.4707 BFGS: 155 13:46:05 -312.868874 10.6770 BFGS: 156 13:46:05 -313.529814 10.8610 BFGS: 157 13:46:05 -314.174343 10.9964 BFGS: 158 13:46:05 -314.803743 11.1092 BFGS: 159 13:46:05 -315.415830 11.2156 BFGS: 160 13:46:05 -316.010603 11.2378 BFGS: 161 13:46:05 -316.589429 11.2193 BFGS: 162 13:46:05 -317.149784 11.1611 BFGS: 163 13:46:05 -317.691467 11.0582 BFGS: 164 13:46:05 -318.213227 10.9120 BFGS: 165 13:46:05 -318.714317 10.7227 BFGS: 166 13:46:06 -319.193506 10.4888 BFGS: 167 13:46:06 -319.649916 10.2229 BFGS: 168 13:46:06 -320.081615 9.9007 BFGS: 169 13:46:06 -320.488015 9.5300 BFGS: 170 13:46:06 -320.868158 9.1171 BFGS: 171 13:46:06 -321.219708 8.9164 BFGS: 172 13:46:06 -321.542358 8.8936 BFGS: 173 13:46:06 -321.833934 8.8434 BFGS: 174 13:46:06 -322.094512 8.7523 BFGS: 175 13:46:06 -322.323868 8.6169 BFGS: 176 13:46:06 -322.522959 8.4300 BFGS: 177 13:46:06 -322.695049 8.1849 BFGS: 178 13:46:06 -322.841863 7.8717 BFGS: 179 13:46:06 -322.977163 7.5083 BFGS: 180 13:46:06 -323.128694 7.1035 BFGS: 181 13:46:06 -323.313798 6.6641 BFGS: 182 13:46:06 -323.538950 6.1945 BFGS: 183 13:46:06 -323.803473 5.6910 BFGS: 184 13:46:06 -324.098289 5.1373 BFGS: 185 13:46:07 -324.398606 4.5079 BFGS: 186 13:46:07 -324.640851 3.9022 BFGS: 187 13:46:07 -324.829800 4.3283 BFGS: 188 13:46:07 -325.046523 4.4163 BFGS: 189 13:46:07 -325.290968 4.0278 BFGS: 190 13:46:07 -325.551590 3.7208 BFGS: 191 13:46:07 -325.752610 3.6976 BFGS: 192 13:46:07 -325.883822 3.5770 BFGS: 193 13:46:07 -325.987778 3.4252 BFGS: 194 13:46:07 -326.075793 3.2481 BFGS: 195 13:46:07 -326.150306 3.0726 BFGS: 196 13:46:07 -326.214186 2.8979 BFGS: 197 13:46:07 -326.268447 2.7356 BFGS: 198 13:46:07 -326.314703 2.5815 BFGS: 199 13:46:07 -326.353736 2.4408 BFGS: 200 13:46:07 -326.386503 2.3095 BFGS: 201 13:46:07 -326.413670 2.1886 BFGS: 202 13:46:07 -326.435898 2.0798 BFGS: 203 13:46:07 -326.453413 1.9765 BFGS: 204 13:46:08 -326.466664 1.8813 BFGS: 205 13:46:08 -326.475996 1.7927 BFGS: 206 13:46:08 -326.481745 1.7083 BFGS: 207 13:46:08 -326.484672 1.6552 BFGS: 208 13:46:08 -326.488312 1.6198 BFGS: 209 13:46:08 -326.498532 1.5705 BFGS: 210 13:46:08 -326.517849 1.5413 BFGS: 211 13:46:08 -326.554791 1.5523 BFGS: 212 13:46:08 -326.581245 1.5773 BFGS: 213 13:46:08 -326.607276 1.5881 BFGS: 214 13:46:08 -326.634431 1.5805 BFGS: 215 13:46:08 -326.664706 1.5531 BFGS: 216 13:46:08 -326.698266 1.4993 BFGS: 217 13:46:08 -326.736086 1.4178 BFGS: 218 13:46:08 -326.778633 1.3025 BFGS: 219 13:46:08 -326.824411 1.1528 BFGS: 220 13:46:08 -326.874908 0.9600 BFGS: 221 13:46:08 -326.928370 0.7080 BFGS: 222 13:46:08 -326.980574 0.4552 BFGS: 223 13:46:09 -327.013911 0.1906 BFGS: 224 13:46:09 -327.018131 0.1550 BFGS: 225 13:46:09 -327.019974 0.0897 BFGS: 226 13:46:09 -327.020351 0.0544 BFGS: 227 13:46:09 -327.020434 0.0354 BFGS: 228 13:46:09 -327.020452 0.0158 BFGS: 229 13:46:09 -327.020458 0.0047 BFGS: 230 13:46:09 -327.020459 0.0010 BFGS: 231 13:46:09 -327.020459 0.0002 BFGS: 232 13:46:09 -327.020459 0.0000 BFGS: 233 13:46:09 -327.020459 0.0000 BFGS: 234 13:46:09 -327.020459 0.0000 BFGS: 235 13:46:09 -327.020459 0.0000 BFGS: 236 13:46:09 -327.020459 0.0000 BFGS: 237 13:46:09 -327.020459 0.0000 BFGS: 238 13:46:09 -327.020459 0.0000 BFGS: 239 13:46:09 -327.020459 0.0000 BFGS: 240 13:46:09 -327.020459 0.0000 BFGS: 241 13:46:09 -327.020459 0.0000 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