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 11:23:10 -182.409737 7.3025 BFGS: 1 11:23:11 -185.012286 6.6564 BFGS: 2 11:23:11 -185.989894 6.4075 BFGS: 3 11:23:11 -186.871395 6.0889 BFGS: 4 11:23:11 -187.739624 5.8081 BFGS: 5 11:23:11 -188.579877 5.5171 BFGS: 6 11:23:11 -189.398903 5.2272 BFGS: 7 11:23:11 -190.190600 4.9299 BFGS: 8 11:23:12 -190.961114 4.6221 BFGS: 9 11:23:12 -191.716053 4.3212 BFGS: 10 11:23:12 -192.466777 4.0234 BFGS: 11 11:23:12 -193.225557 3.7413 BFGS: 12 11:23:12 -194.002673 3.4818 BFGS: 13 11:23:12 -194.682032 3.1720 BFGS: 14 11:23:12 -195.351577 2.8348 BFGS: 15 11:23:12 -196.116697 2.5813 BFGS: 16 11:23:13 -197.289245 2.7136 BFGS: 17 11:23:13 -199.185158 3.4920 BFGS: 18 11:23:13 -201.532173 5.0843 BFGS: 19 11:23:13 -203.732964 8.4760 BFGS: 20 11:23:13 -206.029275 11.5568 BFGS: 21 11:23:13 -208.502951 14.2203 BFGS: 22 11:23:13 -211.485417 16.3500 BFGS: 23 11:23:13 -215.228453 17.9317 BFGS: 24 11:23:14 -219.846547 19.0173 BFGS: 25 11:23:14 -225.056217 19.4125 BFGS: 26 11:23:14 -227.900610 19.7083 BFGS: 27 11:23:14 -230.204034 17.9812 BFGS: 28 11:23:14 -231.700059 18.5799 BFGS: 29 11:23:14 -233.323603 19.2713 BFGS: 30 11:23:14 -235.674061 20.2643 BFGS: 31 11:23:14 -238.487065 21.0738 BFGS: 32 11:23:14 -242.084789 22.0075 BFGS: 33 11:23:14 -246.725460 22.5777 BFGS: 34 11:23:14 -251.839596 22.9698 BFGS: 35 11:23:14 -256.739154 22.1570 BFGS: 36 11:23:14 -259.203037 21.5607 BFGS: 37 11:23:14 -260.125737 20.1377 BFGS: 38 11:23:14 -260.939720 19.6476 BFGS: 39 11:23:14 -261.657698 19.3692 BFGS: 40 11:23:14 -262.322852 19.2080 BFGS: 41 11:23:14 -262.959001 19.0734 BFGS: 42 11:23:14 -263.579105 18.9370 BFGS: 43 11:23:14 -264.185872 18.7995 BFGS: 44 11:23:15 -264.781133 18.6614 BFGS: 45 11:23:15 -265.363236 18.5261 BFGS: 46 11:23:15 -265.938644 18.3792 BFGS: 47 11:23:15 -266.503686 18.2307 BFGS: 48 11:23:15 -267.059504 18.0807 BFGS: 49 11:23:15 -267.605774 17.9274 BFGS: 50 11:23:15 -268.145160 17.7657 BFGS: 51 11:23:15 -268.674671 17.6047 BFGS: 52 11:23:15 -269.202912 17.4200 BFGS: 53 11:23:15 -269.726032 17.2245 BFGS: 54 11:23:15 -270.248009 17.0096 BFGS: 55 11:23:15 -270.767797 16.7828 BFGS: 56 11:23:15 -271.289273 16.5334 BFGS: 57 11:23:15 -271.797289 16.2747 BFGS: 58 11:23:15 -272.280161 16.0162 BFGS: 59 11:23:15 -272.740443 15.7518 BFGS: 60 11:23:16 -273.181123 15.4777 BFGS: 61 11:23:16 -273.604286 15.2030 BFGS: 62 11:23:16 -274.011567 14.9235 BFGS: 63 11:23:16 -274.405482 14.6382 BFGS: 64 11:23:16 -274.786625 14.3563 BFGS: 65 11:23:16 -275.158593 14.0715 BFGS: 66 11:23:16 -275.523810 13.7751 BFGS: 67 11:23:16 -275.879469 13.4869 BFGS: 68 11:23:16 -276.231342 13.1886 BFGS: 69 11:23:16 -276.576644 12.8923 BFGS: 70 11:23:16 -276.919679 12.5855 BFGS: 71 11:23:16 -277.257578 12.2801 BFGS: 72 11:23:16 -277.594274 11.9673 BFGS: 73 11:23:16 -277.924649 11.6624 BFGS: 74 11:23:16 -278.256811 11.3396 BFGS: 75 11:23:16 -278.583484 11.0237 BFGS: 76 11:23:16 -278.910955 10.6960 BFGS: 77 11:23:16 -279.233712 10.3750 BFGS: 78 11:23:16 -279.556253 10.0463 BFGS: 79 11:23:17 -279.875316 9.7198 BFGS: 80 11:23:17 -280.194706 9.3840 BFGS: 81 11:23:17 -280.508967 9.0560 BFGS: 82 11:23:17 -280.823649 8.7241 BFGS: 83 11:23:17 -281.134259 8.3965 BFGS: 84 11:23:17 -281.443689 8.0689 BFGS: 85 11:23:17 -281.750326 7.7436 BFGS: 86 11:23:17 -282.054121 7.4199 BFGS: 87 11:23:17 -282.357294 7.0946 BFGS: 88 11:23:17 -282.655288 6.7776 BFGS: 89 11:23:18 -282.953315 6.4600 BFGS: 90 11:23:18 -283.246046 6.1495 BFGS: 91 11:23:18 -283.538332 5.8415 BFGS: 92 11:23:18 -283.825499 5.5398 BFGS: 93 11:23:19 -284.112519 5.2427 BFGS: 94 11:23:19 -284.394008 4.9524 BFGS: 95 11:23:19 -284.676800 4.6647 BFGS: 96 11:23:20 -284.952756 4.3864 BFGS: 97 11:23:20 -285.229463 4.1187 BFGS: 98 11:23:20 -285.500674 3.8544 BFGS: 99 11:23:21 -285.773305 3.5998 BFGS: 100 11:23:21 -286.039923 3.3504 BFGS: 101 11:23:21 -286.307970 3.2367 BFGS: 102 11:23:21 -286.570943 3.2813 BFGS: 103 11:23:22 -286.834599 3.3434 BFGS: 104 11:23:22 -287.093151 3.3887 BFGS: 105 11:23:22 -287.354364 3.4652 BFGS: 106 11:23:22 -287.611164 3.5062 BFGS: 107 11:23:23 -287.870850 3.5732 BFGS: 108 11:23:23 -288.127167 3.6277 BFGS: 109 11:23:23 -288.385014 3.6941 BFGS: 110 11:23:24 -288.641734 3.7556 BFGS: 111 11:23:24 -288.899488 3.8227 BFGS: 112 11:23:24 -289.156860 3.8880 BFGS: 113 11:23:24 -289.415118 3.9583 BFGS: 114 11:23:25 -289.673949 4.0279 BFGS: 115 11:23:25 -289.934542 4.1031 BFGS: 116 11:23:25 -290.199193 4.1842 BFGS: 117 11:23:25 -290.468244 4.2694 BFGS: 118 11:23:26 -290.744846 4.3550 BFGS: 119 11:23:26 -291.030706 4.4443 BFGS: 120 11:23:26 -291.328299 4.5327 BFGS: 121 11:23:27 -291.639859 4.6214 BFGS: 122 11:23:27 -291.968543 4.7061 BFGS: 123 11:23:27 -292.316054 4.7883 BFGS: 124 11:23:28 -292.685674 4.8676 BFGS: 125 11:23:28 -293.078811 4.9402 BFGS: 126 11:23:28 -293.496489 5.0055 BFGS: 127 11:23:28 -293.940903 5.0654 BFGS: 128 11:23:29 -294.411121 5.1137 BFGS: 129 11:23:29 -294.909361 5.1550 BFGS: 130 11:23:29 -295.433707 5.1856 BFGS: 131 11:23:29 -295.986320 5.2111 BFGS: 132 11:23:29 -296.563368 5.2136 BFGS: 133 11:23:30 -297.169608 5.2250 BFGS: 134 11:23:30 -297.793001 5.2074 BFGS: 135 11:23:30 -298.443345 5.1955 BFGS: 136 11:23:30 -299.102007 5.2189 BFGS: 137 11:23:31 -299.792464 5.5604 BFGS: 138 11:23:31 -300.466163 5.6378 BFGS: 139 11:23:31 -301.217395 6.5658 BFGS: 140 11:23:31 -301.927856 7.0182 BFGS: 141 11:23:31 -302.643648 6.8790 BFGS: 142 11:23:31 -303.361474 6.8564 BFGS: 143 11:23:32 -304.038371 6.3593 BFGS: 144 11:23:32 -304.825894 6.9309 BFGS: 145 11:23:32 -305.595513 7.3717 BFGS: 146 11:23:32 -306.362169 7.8078 BFGS: 147 11:23:33 -307.122921 8.2139 BFGS: 148 11:23:33 -307.877549 8.6061 BFGS: 149 11:23:33 -308.623284 8.9765 BFGS: 150 11:23:33 -309.360028 9.3305 BFGS: 151 11:23:34 -310.087175 9.6611 BFGS: 152 11:23:34 -310.802057 9.9601 BFGS: 153 11:23:34 -311.504510 10.2298 BFGS: 154 11:23:35 -312.193915 10.4709 BFGS: 155 11:23:35 -312.868705 10.6771 BFGS: 156 11:23:35 -313.529643 10.8612 BFGS: 157 11:23:35 -314.174174 10.9965 BFGS: 158 11:23:36 -314.803578 11.1093 BFGS: 159 11:23:36 -315.415673 11.2156 BFGS: 160 11:23:36 -316.010457 11.2378 BFGS: 161 11:23:36 -316.589297 11.2193 BFGS: 162 11:23:37 -317.149669 11.1610 BFGS: 163 11:23:37 -317.691371 11.0581 BFGS: 164 11:23:37 -318.213153 10.9118 BFGS: 165 11:23:37 -318.714268 10.7225 BFGS: 166 11:23:38 -319.193486 10.4887 BFGS: 167 11:23:38 -319.649927 10.2227 BFGS: 168 11:23:38 -320.081659 9.9005 BFGS: 169 11:23:38 -320.488097 9.5299 BFGS: 170 11:23:38 -320.868281 9.1169 BFGS: 171 11:23:39 -321.219874 8.9167 BFGS: 172 11:23:39 -321.542571 8.8938 BFGS: 173 11:23:39 -321.834198 8.8435 BFGS: 174 11:23:39 -322.094831 8.7524 BFGS: 175 11:23:39 -322.324244 8.6170 BFGS: 176 11:23:40 -322.523396 8.4301 BFGS: 177 11:23:40 -322.695546 8.1849 BFGS: 178 11:23:40 -322.842416 7.8717 BFGS: 179 11:23:40 -322.977741 7.5083 BFGS: 180 11:23:41 -323.129260 7.1035 BFGS: 181 11:23:41 -323.314320 6.6641 BFGS: 182 11:23:41 -323.539404 6.1946 BFGS: 183 11:23:41 -323.803840 5.6910 BFGS: 184 11:23:42 -324.098561 5.1374 BFGS: 185 11:23:42 -324.398798 4.5082 BFGS: 186 11:23:42 -324.641127 3.9022 BFGS: 187 11:23:42 -324.830038 4.3282 BFGS: 188 11:23:42 -325.046639 4.4166 BFGS: 189 11:23:42 -325.290962 4.0285 BFGS: 190 11:23:43 -325.551446 3.7201 BFGS: 191 11:23:43 -325.752634 3.6971 BFGS: 192 11:23:43 -325.883872 3.5767 BFGS: 193 11:23:43 -325.987832 3.4250 BFGS: 194 11:23:43 -326.075848 3.2480 BFGS: 195 11:23:43 -326.150359 3.0726 BFGS: 196 11:23:44 -326.214236 2.8978 BFGS: 197 11:23:44 -326.268492 2.7355 BFGS: 198 11:23:44 -326.314740 2.5815 BFGS: 199 11:23:44 -326.353765 2.4407 BFGS: 200 11:23:44 -326.386522 2.3094 BFGS: 201 11:23:44 -326.413680 2.1885 BFGS: 202 11:23:44 -326.435899 2.0798 BFGS: 203 11:23:44 -326.453404 1.9764 BFGS: 204 11:23:44 -326.466647 1.8812 BFGS: 205 11:23:44 -326.475971 1.7926 BFGS: 206 11:23:44 -326.481715 1.7082 BFGS: 207 11:23:44 -326.484639 1.6552 BFGS: 208 11:23:44 -326.488288 1.6197 BFGS: 209 11:23:44 -326.498513 1.5705 BFGS: 210 11:23:44 -326.517842 1.5414 BFGS: 211 11:23:44 -326.554780 1.5527 BFGS: 212 11:23:44 -326.581202 1.5777 BFGS: 213 11:23:44 -326.607220 1.5885 BFGS: 214 11:23:44 -326.634371 1.5808 BFGS: 215 11:23:44 -326.664649 1.5535 BFGS: 216 11:23:44 -326.698221 1.4995 BFGS: 217 11:23:44 -326.736060 1.4179 BFGS: 218 11:23:45 -326.778635 1.3025 BFGS: 219 11:23:45 -326.824445 1.1525 BFGS: 220 11:23:45 -326.874981 0.9595 BFGS: 221 11:23:45 -326.928479 0.7072 BFGS: 222 11:23:45 -326.980700 0.4545 BFGS: 223 11:23:45 -327.013922 0.1907 BFGS: 224 11:23:45 -327.018135 0.1551 BFGS: 225 11:23:45 -327.019975 0.0897 BFGS: 226 11:23:45 -327.020352 0.0544 BFGS: 227 11:23:45 -327.020434 0.0354 BFGS: 228 11:23:45 -327.020452 0.0158 BFGS: 229 11:23:45 -327.020458 0.0047 BFGS: 230 11:23:45 -327.020459 0.0010 BFGS: 231 11:23:45 -327.020459 0.0002 BFGS: 232 11:23:45 -327.020459 0.0000 BFGS: 233 11:23:45 -327.020459 0.0000 BFGS: 234 11:23:45 -327.020459 0.0000 BFGS: 235 11:23:45 -327.020459 0.0000 BFGS: 236 11:23:45 -327.020459 0.0000 BFGS: 237 11:23:45 -327.020459 0.0000 BFGS: 238 11:23:45 -327.020459 0.0000 BFGS: 239 11:23:45 -327.020459 0.0000 BFGS: 240 11:23:45 -327.020459 0.0000 BFGS: 241 11:23:45 -327.020459 0.0000 Minimization converged after 241 steps. Maximum force component: 4.507883238451239e-09 eV/Angstrom Maximum stress component: 8.869023253492726e-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] [6.97085202e-33 1.50847389e-01 2.50000000e-01] [5.00000000e-01 3.49152611e-01 7.50000000e-01] [0.00000000e+00 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([[4.250390719728452, -1.6796642093617858e-35, 0.0], [6.625275289140824e-35, 4.149893034961047, 0.0], [0.0, 0.0, 6.272212150667743]]) forces = [[-1.50648752e-09 3.76644112e-09 2.03595370e-09] [ 1.50648752e-09 -3.76644112e-09 2.03595370e-09] [ 1.50648752e-09 3.76644112e-09 -2.03595370e-09] [-1.50648752e-09 -3.76644112e-09 -2.03595370e-09] [ 1.50648752e-09 -3.76644112e-09 -2.03595370e-09] [-1.50648752e-09 3.76644112e-09 -2.03595370e-09] [-1.50648752e-09 -3.76644112e-09 2.03595370e-09] [ 1.50648752e-09 3.76644112e-09 2.03595370e-09] [-4.67696522e-44 -2.92952437e-09 0.00000000e+00] [ 6.70593414e-30 2.92952437e-09 -4.94790295e-30] [ 4.67696522e-44 2.92952437e-09 0.00000000e+00] [-6.70593414e-30 -2.92952437e-09 4.94790295e-30] [ 3.69085302e-09 4.50788324e-09 9.81654238e-11] [-3.69085302e-09 -4.50788324e-09 9.81654238e-11] [-3.69085302e-09 4.50788324e-09 -9.81654238e-11] [ 3.69085302e-09 -4.50788324e-09 -9.81654238e-11] [-3.69085302e-09 -4.50788324e-09 -9.81654238e-11] [ 3.69085302e-09 4.50788324e-09 -9.81654238e-11] [ 3.69085302e-09 -4.50788324e-09 9.81654238e-11] [-3.69085302e-09 4.50788324e-09 9.81654238e-11]] stress = [-5.60805464e-10 -7.34807502e-10 -8.86902325e-10 0.00000000e+00 0.00000000e+00 8.94467719e-32] energy per atom = -16.351022930099028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0