element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2225', '1.7160555', '1.8387362', '0.31329433', '0.34467309', '0.14531544', '0.32582744', '0.029303822', '0.35890346', '0.31664296', '0.66068595', '0.37153969', '0.17858437', '0.8505704', '0.060612529', '0.97429808', '0.01392579', '0.99531722', '0.013327093', '0.32360957', '0.99112222', '0.023258967', '0.66890397', '0.0020672327', '0.15946543', '0.49655363', '0.26692549', '0.16075042', '0.8393471', '0.26129745', '0.15547153', '0.1681559', '0.23439927'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31329433 0.34467309 0.14531544] [0.32582744 0.02930382 0.35890346] [0.31664296 0.66068595 0.37153969] [0.17858437 0.8505704 0.06061253] [0.97429808 0.01392579 0.99531722] [0.01332709 0.32360957 0.99112222] [0.02325897 0.66890397 0.00206723] [0.15946543 0.49655363 0.26692549] [0.16075042 0.8393471 0.26129745] [0.15547153 0.1681559 0.23439927]] spacegroup = 33 cell = [[5.2225, 0, 0], [0, 8.9621, 0], [0, 0, 9.6028]] ========================================= Step Time Energy fmax BFGS: 0 11:23:13 -291.813280 8.0937 BFGS: 1 11:23:13 -299.101322 6.2556 BFGS: 2 11:23:13 -303.277765 6.4457 BFGS: 3 11:23:14 -305.903016 6.5735 BFGS: 4 11:23:14 -307.968432 6.5541 BFGS: 5 11:23:14 -309.818701 6.5152 BFGS: 6 11:23:14 -311.533243 6.4360 BFGS: 7 11:23:15 -313.162388 6.3612 BFGS: 8 11:23:15 -314.702673 6.3401 BFGS: 9 11:23:15 -316.165177 6.3087 BFGS: 10 11:23:15 -317.557483 6.2739 BFGS: 11 11:23:15 -318.883050 6.2289 BFGS: 12 11:23:15 -320.145496 6.1795 BFGS: 13 11:23:16 -321.346748 6.1253 BFGS: 14 11:23:16 -322.492322 6.0677 BFGS: 15 11:23:16 -323.590626 6.0092 BFGS: 16 11:23:16 -324.650759 5.9533 BFGS: 17 11:23:16 -325.680848 5.8997 BFGS: 18 11:23:16 -326.688774 5.8535 BFGS: 19 11:23:16 -327.679339 5.8036 BFGS: 20 11:23:16 -328.657115 5.7625 BFGS: 21 11:23:16 -329.624417 5.7151 BFGS: 22 11:23:16 -330.583654 5.6776 BFGS: 23 11:23:16 -331.536475 5.6368 BFGS: 24 11:23:16 -332.484268 5.6000 BFGS: 25 11:23:16 -333.429354 5.5655 BFGS: 26 11:23:16 -334.372828 5.5324 BFGS: 27 11:23:16 -335.316906 5.5033 BFGS: 28 11:23:17 -336.262314 5.4744 BFGS: 29 11:23:17 -337.210039 5.4448 BFGS: 30 11:23:17 -338.159051 5.4156 BFGS: 31 11:23:17 -339.125523 5.3970 BFGS: 32 11:23:17 -340.092920 5.3803 BFGS: 33 11:23:17 -341.060673 5.3650 BFGS: 34 11:23:17 -342.029801 5.3488 BFGS: 35 11:23:17 -343.001910 5.3312 BFGS: 36 11:23:17 -343.979104 5.3138 BFGS: 37 11:23:17 -344.963036 5.2973 BFGS: 38 11:23:17 -345.955611 5.2820 BFGS: 39 11:23:17 -346.960163 5.2640 BFGS: 40 11:23:17 -347.981144 5.3480 BFGS: 41 11:23:17 -349.020540 5.7109 BFGS: 42 11:23:17 -350.081319 5.9817 BFGS: 43 11:23:17 -351.129665 7.0471 BFGS: 44 11:23:17 -352.208368 7.4912 BFGS: 45 11:23:17 -353.355065 7.7663 BFGS: 46 11:23:17 -354.416365 7.9484 BFGS: 47 11:23:17 -355.611534 8.3218 BFGS: 48 11:23:17 -356.789695 8.6938 BFGS: 49 11:23:17 -357.941730 9.0102 BFGS: 50 11:23:17 -359.057004 9.2447 BFGS: 51 11:23:18 -360.136636 9.4214 BFGS: 52 11:23:18 -361.189674 9.5481 BFGS: 53 11:23:18 -362.227376 9.6735 BFGS: 54 11:23:18 -363.258446 9.7715 BFGS: 55 11:23:18 -364.288358 9.8960 BFGS: 56 11:23:18 -365.319198 9.9959 BFGS: 57 11:23:18 -366.351012 10.1117 BFGS: 58 11:23:18 -367.383494 10.2158 BFGS: 59 11:23:18 -368.415898 10.3213 BFGS: 60 11:23:18 -369.446860 10.4158 BFGS: 61 11:23:18 -370.475260 10.5099 BFGS: 62 11:23:18 -371.501240 10.5944 BFGS: 63 11:23:18 -372.524341 10.6865 BFGS: 64 11:23:18 -373.545203 10.7636 BFGS: 65 11:23:18 -374.562471 10.8543 BFGS: 66 11:23:18 -375.577311 11.0331 BFGS: 67 11:23:18 -376.588836 11.3032 BFGS: 68 11:23:18 -377.600195 11.6198 BFGS: 69 11:23:18 -378.610651 11.9210 BFGS: 70 11:23:18 -379.621704 12.2456 BFGS: 71 11:23:18 -380.633390 12.5808 BFGS: 72 11:23:18 -381.644228 12.9296 BFGS: 73 11:23:18 -382.617153 13.4340 BFGS: 74 11:23:18 -383.649465 13.7985 BFGS: 75 11:23:18 -384.762556 14.0797 BFGS: 76 11:23:19 -385.739766 14.2664 BFGS: 77 11:23:19 -386.684415 14.6207 BFGS: 78 11:23:19 -387.655448 14.9989 BFGS: 79 11:23:19 -388.638249 15.5871 BFGS: 80 11:23:19 -389.620249 16.3981 BFGS: 81 11:23:19 -390.601280 17.2080 BFGS: 82 11:23:19 -391.584079 18.0436 BFGS: 83 11:23:19 -392.565617 18.8882 BFGS: 84 11:23:19 -393.552155 19.7575 BFGS: 85 11:23:19 -394.540120 20.6436 BFGS: 86 11:23:19 -395.530066 21.5554 BFGS: 87 11:23:19 -396.519362 22.5010 BFGS: 88 11:23:19 -397.508919 23.4594 BFGS: 89 11:23:19 -398.496773 24.4516 BFGS: 90 11:23:19 -399.486382 25.4407 BFGS: 91 11:23:19 -400.473334 26.4768 BFGS: 92 11:23:19 -401.461028 27.4867 BFGS: 93 11:23:19 -402.448375 28.5653 BFGS: 94 11:23:19 -403.436715 29.5926 BFGS: 95 11:23:19 -404.424367 30.6831 BFGS: 96 11:23:19 -405.410043 31.7050 BFGS: 97 11:23:19 -406.400047 32.7637 BFGS: 98 11:23:19 -407.392024 33.7687 BFGS: 99 11:23:19 -408.387890 34.7620 BFGS: 100 11:23:19 -409.393266 35.7303 BFGS: 101 11:23:20 -410.399059 36.6434 BFGS: 102 11:23:20 -411.421454 37.5479 BFGS: 103 11:23:20 -412.447871 38.3814 BFGS: 104 11:23:20 -413.487552 39.1846 BFGS: 105 11:23:20 -414.537140 39.9712 BFGS: 106 11:23:20 -415.596183 40.6635 BFGS: 107 11:23:20 -416.652926 41.4133 BFGS: 108 11:23:20 -417.723851 42.0127 BFGS: 109 11:23:20 -418.778832 42.6976 BFGS: 110 11:23:20 -419.852472 43.2763 BFGS: 111 11:23:20 -420.916698 43.8937 BFGS: 112 11:23:20 -421.980034 44.4389 BFGS: 113 11:23:20 -423.048589 45.0112 BFGS: 114 11:23:20 -424.112209 45.5243 BFGS: 115 11:23:20 -425.175342 46.0399 BFGS: 116 11:23:20 -426.237736 46.5064 BFGS: 117 11:23:20 -427.304572 46.9912 BFGS: 118 11:23:20 -428.370929 47.4115 BFGS: 119 11:23:20 -429.435952 47.8434 BFGS: 120 11:23:20 -430.510553 48.2404 BFGS: 121 11:23:20 -431.575921 48.6134 BFGS: 122 11:23:20 -432.643770 48.9412 BFGS: 123 11:23:20 -433.730021 49.3300 BFGS: 124 11:23:20 -434.800980 49.5812 BFGS: 125 11:23:20 -435.863676 49.8137 BFGS: 126 11:23:21 -436.993015 50.1987 BFGS: 127 11:23:21 -438.120812 50.5530 BFGS: 128 11:23:21 -439.176031 50.5378 BFGS: 129 11:23:21 -440.238642 50.5144 BFGS: 130 11:23:21 -441.379582 50.7485 BFGS: 131 11:23:21 -442.642291 51.6265 BFGS: 132 11:23:21 -443.871184 52.0502 BFGS: 133 11:23:21 -445.108121 52.3961 BFGS: 134 11:23:21 -446.256599 52.1799 BFGS: 135 11:23:21 -447.558399 52.3711 BFGS: 136 11:23:21 -448.743562 52.0367 BFGS: 137 11:23:21 -450.039155 51.4862 BFGS: 138 11:23:21 -451.460753 51.3825 BFGS: 139 11:23:21 -453.000788 50.8542 BFGS: 140 11:23:21 -454.641739 50.6835 BFGS: 141 11:23:21 -456.383994 50.1454 BFGS: 142 11:23:21 -458.185270 49.5933 BFGS: 143 11:23:21 -460.037072 48.8943 BFGS: 144 11:23:21 -461.893305 48.1164 BFGS: 145 11:23:21 -463.744652 47.2966 BFGS: 146 11:23:21 -465.550965 46.5761 BFGS: 147 11:23:21 -467.347209 46.0896 BFGS: 148 11:23:21 -469.102818 45.7003 BFGS: 149 11:23:21 -470.858948 45.2271 BFGS: 150 11:23:22 -472.593844 44.8436 BFGS: 151 11:23:22 -474.308238 44.3717 BFGS: 152 11:23:22 -476.027681 43.8987 BFGS: 153 11:23:22 -477.764186 43.2828 BFGS: 154 11:23:22 -479.611180 42.4034 BFGS: 155 11:23:22 -481.518421 41.7187 BFGS: 156 11:23:22 -483.556457 40.5737 BFGS: 157 11:23:22 -485.561073 39.9698 BFGS: 158 11:23:22 -487.602613 38.9369 BFGS: 159 11:23:22 -489.808049 37.9335 BFGS: 160 11:23:22 -492.178956 36.5755 BFGS: 161 11:23:22 -494.762452 35.4689 BFGS: 162 11:23:22 -497.452602 34.3686 BFGS: 163 11:23:22 -500.428372 35.0214 BFGS: 164 11:23:22 -503.557738 35.7189 BFGS: 165 11:23:22 -507.092529 36.4998 BFGS: 166 11:23:22 -510.633608 37.3113 BFGS: 167 11:23:22 -514.165807 38.0711 BFGS: 168 11:23:22 -517.508005 38.5732 BFGS: 169 11:23:22 -520.202191 38.7535 BFGS: 170 11:23:23 -523.288275 39.6236 BFGS: 171 11:23:23 -526.861481 39.7547 BFGS: 172 11:23:23 -530.443900 39.7437 BFGS: 173 11:23:23 -534.043178 39.0548 BFGS: 174 11:23:23 -537.386319 38.1480 BFGS: 175 11:23:23 -540.756846 35.1871 BFGS: 176 11:23:23 -544.011695 32.4620 BFGS: 177 11:23:23 -547.524571 29.1070 BFGS: 178 11:23:23 -550.453103 27.4445 BFGS: 179 11:23:23 -553.747467 25.0150 BFGS: 180 11:23:23 -556.450885 24.0015 BFGS: 181 11:23:23 -559.099588 22.6387 BFGS: 182 11:23:23 -561.280160 21.8069 BFGS: 183 11:23:23 -563.273083 21.1462 BFGS: 184 11:23:23 -565.276430 20.4269 BFGS: 185 11:23:23 -567.173312 20.5629 BFGS: 186 11:23:23 -569.157337 22.3055 BFGS: 187 11:23:23 -571.148678 23.9963 BFGS: 188 11:23:23 -573.216601 26.0859 BFGS: 189 11:23:24 -575.368223 28.3922 BFGS: 190 11:23:24 -577.683894 30.9876 BFGS: 191 11:23:24 -580.261594 33.8528 BFGS: 192 11:23:24 -583.277545 37.0382 BFGS: 193 11:23:24 -586.703132 40.2807 BFGS: 194 11:23:24 -590.220872 43.1553 BFGS: 195 11:23:24 -593.817721 45.6077 BFGS: 196 11:23:24 -597.467514 47.5563 BFGS: 197 11:23:24 -601.188291 48.7653 BFGS: 198 11:23:24 -605.042411 48.8006 BFGS: 199 11:23:24 -609.378422 46.9599 BFGS: 200 11:23:24 -613.804585 43.6926 BFGS: 201 11:23:24 -618.883506 40.5301 BFGS: 202 11:23:24 -623.176238 37.8583 BFGS: 203 11:23:24 -627.158803 36.3177 BFGS: 204 11:23:24 -630.477437 35.3065 BFGS: 205 11:23:24 -633.040864 34.9184 BFGS: 206 11:23:24 -635.343355 34.8221 BFGS: 207 11:23:24 -637.344937 34.9196 BFGS: 208 11:23:25 -639.289184 35.1748 BFGS: 209 11:23:25 -641.008769 35.4802 BFGS: 210 11:23:25 -642.811383 35.8959 BFGS: 211 11:23:25 -644.393348 36.2963 BFGS: 212 11:23:25 -646.096818 36.7463 BFGS: 213 11:23:25 -647.666180 37.1831 BFGS: 214 11:23:25 -649.325628 37.5864 BFGS: 215 11:23:25 -650.920434 37.9727 BFGS: 216 11:23:25 -652.597153 38.2547 BFGS: 217 11:23:26 -654.236609 38.4893 BFGS: 218 11:23:26 -655.959368 38.5580 BFGS: 219 11:23:26 -657.645584 38.5512 BFGS: 220 11:23:26 -659.423884 38.3098 BFGS: 221 11:23:26 -661.144975 37.9805 BFGS: 222 11:23:26 -662.970757 37.3564 BFGS: 223 11:23:26 -664.699546 36.6756 BFGS: 224 11:23:26 -666.561842 35.6230 BFGS: 225 11:23:26 -668.269647 34.6282 BFGS: 226 11:23:27 -670.143275 33.1819 BFGS: 227 11:23:27 -671.803325 31.9547 BFGS: 228 11:23:27 -673.620479 30.2649 BFGS: 229 11:23:27 -675.219592 28.8695 BFGS: 230 11:23:27 -676.913106 27.1193 BFGS: 231 11:23:27 -678.453159 25.5270 BFGS: 232 11:23:27 -680.006667 23.9175 BFGS: 233 11:23:27 -681.583855 21.8973 BFGS: 234 11:23:27 -683.028190 20.7742 BFGS: 235 11:23:27 -684.687609 18.5322 BFGS: 236 11:23:27 -686.324738 17.3900 BFGS: 237 11:23:28 -688.274824 15.0604 BFGS: 238 11:23:28 -690.368161 13.3873 BFGS: 239 11:23:28 -692.413615 12.2132 BFGS: 240 11:23:28 -694.650627 10.7888 BFGS: 241 11:23:28 -696.644116 11.4351 BFGS: 242 11:23:28 -698.448675 10.8398 BFGS: 243 11:23:28 -699.975718 10.2366 BFGS: 244 11:23:29 -701.065270 9.0214 BFGS: 245 11:23:29 -701.925245 8.1319 BFGS: 246 11:23:29 -702.619124 8.3201 BFGS: 247 11:23:29 -703.175392 8.5410 BFGS: 248 11:23:29 -703.650290 8.6241 BFGS: 249 11:23:29 -704.058911 8.5557 BFGS: 250 11:23:29 -704.422011 8.3558 BFGS: 251 11:23:29 -704.757368 7.9732 BFGS: 252 11:23:29 -705.098807 8.0195 BFGS: 253 11:23:29 -705.471670 8.2510 BFGS: 254 11:23:29 -705.795468 8.1625 BFGS: 255 11:23:29 -706.117764 7.8324 BFGS: 256 11:23:29 -706.441031 7.3630 BFGS: 257 11:23:29 -706.772215 6.7326 BFGS: 258 11:23:29 -707.100078 6.0236 BFGS: 259 11:23:29 -707.431477 5.5832 BFGS: 260 11:23:30 -707.761401 5.6566 BFGS: 261 11:23:30 -708.105992 5.9795 BFGS: 262 11:23:30 -708.345500 6.1044 BFGS: 263 11:23:30 -708.653949 6.2738 BFGS: 264 11:23:30 -708.863898 6.1621 BFGS: 265 11:23:30 -709.034240 5.9710 BFGS: 266 11:23:30 -709.191522 5.7799 BFGS: 267 11:23:30 -709.341887 5.5973 BFGS: 268 11:23:30 -709.494997 5.4335 BFGS: 269 11:23:30 -709.655501 5.2976 BFGS: 270 11:23:30 -709.834472 5.1761 BFGS: 271 11:23:30 -710.042220 5.2864 BFGS: 272 11:23:30 -710.309122 5.5966 BFGS: 273 11:23:30 -710.661487 6.0568 BFGS: 274 11:23:30 -711.078738 6.5766 BFGS: 275 11:23:30 -711.442508 7.2140 BFGS: 276 11:23:30 -711.707737 7.5804 BFGS: 277 11:23:30 -711.963451 7.8264 BFGS: 278 11:23:30 -712.223071 7.9469 BFGS: 279 11:23:30 -712.492418 8.0749 BFGS: 280 11:23:31 -712.771849 8.2233 BFGS: 281 11:23:31 -713.062361 8.3172 BFGS: 282 11:23:31 -713.364697 8.4227 BFGS: 283 11:23:31 -713.678532 8.4734 BFGS: 284 11:23:31 -714.003767 8.5386 BFGS: 285 11:23:31 -714.340927 8.5244 BFGS: 286 11:23:31 -714.693429 8.4761 BFGS: 287 11:23:31 -715.075552 8.4611 BFGS: 288 11:23:31 -715.542905 9.4053 BFGS: 289 11:23:31 -716.070863 9.2542 BFGS: 290 11:23:31 -716.771974 8.2390 BFGS: 291 11:23:31 -717.276750 7.9322 BFGS: 292 11:23:31 -717.779007 7.8400 BFGS: 293 11:23:31 -718.251078 7.9026 BFGS: 294 11:23:31 -718.769644 8.0390 BFGS: 295 11:23:31 -719.283759 8.1275 BFGS: 296 11:23:31 -719.857997 8.2269 BFGS: 297 11:23:31 -720.461598 8.2998 BFGS: 298 11:23:31 -721.157228 8.3734 BFGS: 299 11:23:32 -721.947604 8.3971 BFGS: 300 11:23:32 -722.919586 8.4204 BFGS: 301 11:23:32 -724.055619 8.2529 BFGS: 302 11:23:32 -724.879222 7.9950 BFGS: 303 11:23:32 -725.772104 7.5949 BFGS: 304 11:23:32 -726.378844 7.1412 BFGS: 305 11:23:32 -726.865037 6.7799 BFGS: 306 11:23:32 -727.305245 6.3595 BFGS: 307 11:23:32 -727.714211 5.9435 BFGS: 308 11:23:32 -728.093172 5.4796 BFGS: 309 11:23:32 -728.447628 4.9957 BFGS: 310 11:23:32 -728.771318 4.4698 BFGS: 311 11:23:32 -729.067511 3.9060 BFGS: 312 11:23:32 -729.327514 3.3048 BFGS: 313 11:23:32 -729.554387 2.6458 BFGS: 314 11:23:32 -729.736860 2.0693 BFGS: 315 11:23:32 -729.879977 1.8905 BFGS: 316 11:23:32 -729.960181 2.0152 BFGS: 317 11:23:33 -730.149098 2.2156 BFGS: 318 11:23:33 -730.247210 2.0725 BFGS: 319 11:23:33 -730.294217 1.6844 BFGS: 320 11:23:33 -730.318133 1.4446 BFGS: 321 11:23:33 -730.348080 1.3760 BFGS: 322 11:23:33 -730.378993 1.4144 BFGS: 323 11:23:33 -730.395591 1.3985 BFGS: 324 11:23:33 -730.405937 1.3959 BFGS: 325 11:23:33 -730.415558 1.4909 BFGS: 326 11:23:33 -730.425074 1.6051 BFGS: 327 11:23:33 -730.434449 1.6487 BFGS: 328 11:23:33 -730.444608 1.5855 BFGS: 329 11:23:33 -730.457158 1.5862 BFGS: 330 11:23:33 -730.472551 1.5798 BFGS: 331 11:23:33 -730.487331 1.5585 BFGS: 332 11:23:33 -730.498656 1.5499 BFGS: 333 11:23:33 -730.506707 1.5462 BFGS: 334 11:23:33 -730.513373 1.5426 BFGS: 335 11:23:34 -730.518856 1.5448 BFGS: 336 11:23:34 -730.523246 1.5494 BFGS: 337 11:23:34 -730.527222 1.5363 BFGS: 338 11:23:34 -730.531664 1.5055 BFGS: 339 11:23:34 -730.537058 1.4585 BFGS: 340 11:23:34 -730.543553 1.5127 BFGS: 341 11:23:34 -730.550384 1.5324 BFGS: 342 11:23:34 -730.556106 1.4866 BFGS: 343 11:23:34 -730.560286 1.4187 BFGS: 344 11:23:34 -730.564151 1.4333 BFGS: 345 11:23:34 -730.569316 1.4282 BFGS: 346 11:23:34 -730.577154 1.3671 BFGS: 347 11:23:34 -730.587720 1.2272 BFGS: 348 11:23:34 -730.598138 1.1547 BFGS: 349 11:23:34 -730.606761 1.1488 BFGS: 350 11:23:34 -730.615829 1.1211 BFGS: 351 11:23:34 -730.631000 1.0939 BFGS: 352 11:23:34 -730.661324 1.0246 BFGS: 353 11:23:34 -730.716362 1.1426 BFGS: 354 11:23:35 -730.788710 1.1371 BFGS: 355 11:23:35 -730.841832 0.7082 BFGS: 356 11:23:35 -730.859927 0.3668 BFGS: 357 11:23:35 -730.864075 0.2347 BFGS: 358 11:23:35 -730.865574 0.2454 BFGS: 359 11:23:35 -730.866217 0.2462 BFGS: 360 11:23:35 -730.866465 0.2448 BFGS: 361 11:23:35 -730.866616 0.2413 BFGS: 362 11:23:35 -730.866743 0.2360 BFGS: 363 11:23:35 -730.866836 0.2291 BFGS: 364 11:23:35 -730.866897 0.2223 BFGS: 365 11:23:35 -730.866934 0.2165 BFGS: 366 11:23:35 -730.866957 0.2235 BFGS: 367 11:23:35 -730.866970 0.2356 BFGS: 368 11:23:35 -730.866978 0.2432 BFGS: 369 11:23:35 -730.866981 0.2466 BFGS: 370 11:23:35 -730.866983 0.2480 BFGS: 371 11:23:35 -730.866984 0.2483 BFGS: 372 11:23:35 -730.866984 0.2484 BFGS: 373 11:23:35 -730.866984 0.2484 BFGS: 374 11:23:36 -730.866984 0.2481 BFGS: 375 11:23:36 -730.866985 0.2479 BFGS: 376 11:23:36 -730.866986 0.2476 BFGS: 377 11:23:36 -730.866988 0.2472 BFGS: 378 11:23:36 -730.866995 0.2465 BFGS: 379 11:23:36 -730.867012 0.2456 BFGS: 380 11:23:36 -730.867056 0.2440 BFGS: 381 11:23:36 -730.867171 0.2413 BFGS: 382 11:23:36 -730.867464 0.2361 BFGS: 383 11:23:36 -730.868197 0.2536 BFGS: 384 11:23:36 -730.869901 0.2882 BFGS: 385 11:23:36 -730.873255 0.3006 BFGS: 386 11:23:36 -730.877845 0.2469 BFGS: 387 11:23:36 -730.881052 0.1397 BFGS: 388 11:23:36 -730.881920 0.0380 BFGS: 389 11:23:36 -730.882010 0.0256 BFGS: 390 11:23:36 -730.882015 0.0265 BFGS: 391 11:23:36 -730.882016 0.0272 BFGS: 392 11:23:36 -730.882017 0.0285 BFGS: 393 11:23:36 -730.882017 0.0287 BFGS: 394 11:23:37 -730.882017 0.0288 BFGS: 395 11:23:37 -730.882017 0.0288 BFGS: 396 11:23:37 -730.882017 0.0285 BFGS: 397 11:23:37 -730.882018 0.0283 BFGS: 398 11:23:37 -730.882018 0.0279 BFGS: 399 11:23:37 -730.882019 0.0272 BFGS: 400 11:23:37 -730.882021 0.0259 BFGS: 401 11:23:37 -730.882028 0.0239 BFGS: 402 11:23:37 -730.882043 0.0215 BFGS: 403 11:23:37 -730.882076 0.0240 BFGS: 404 11:23:37 -730.882130 0.0271 BFGS: 405 11:23:37 -730.882186 0.0198 BFGS: 406 11:23:37 -730.882213 0.0068 BFGS: 407 11:23:37 -730.882218 0.0013 BFGS: 408 11:23:37 -730.882218 0.0004 BFGS: 409 11:23:37 -730.882218 0.0001 BFGS: 410 11:23:37 -730.882218 0.0000 BFGS: 411 11:23:37 -730.882218 0.0000 BFGS: 412 11:23:37 -730.882218 0.0000 BFGS: 413 11:23:37 -730.882218 0.0000 BFGS: 414 11:23:38 -730.882218 0.0000 BFGS: 415 11:23:38 -730.882218 0.0000 BFGS: 416 11:23:38 -730.882218 0.0000 Minimization converged after 416 steps. Maximum force component: 7.398355778432797e-09 eV/Angstrom Maximum stress component: 3.2208891318858923e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.06936774e-02 2.84130622e-01 2.15813565e-01] [9.49306323e-01 7.15869378e-01 7.15813565e-01] [5.50693677e-01 2.15869378e-01 2.15813565e-01] [4.49306323e-01 7.84130622e-01 7.15813565e-01] [2.11359752e-01 9.69605403e-01 3.02341826e-01] [7.88640248e-01 3.03945973e-02 8.02341826e-01] [7.11359752e-01 5.30394597e-01 3.02341826e-01] [2.88640248e-01 4.69605403e-01 8.02341826e-01] [2.04686581e-01 6.66701631e-01 4.27383582e-01] [7.95313419e-01 3.33298369e-01 9.27383582e-01] [7.04686581e-01 8.33298369e-01 4.27383582e-01] [2.95313419e-01 1.66701631e-01 9.27383582e-01] [2.09105523e-01 8.52718969e-01 9.97350048e-01] [7.90894477e-01 1.47281031e-01 4.97350048e-01] [7.09105523e-01 6.47281031e-01 9.97350048e-01] [2.90894477e-01 3.52718969e-01 4.97350048e-01] [8.49582201e-01 7.61450046e-02 6.37568020e-02] [1.50417799e-01 9.23854995e-01 5.63756802e-01] [3.49582201e-01 4.23854995e-01 6.37568020e-02] [6.50417799e-01 5.76145005e-01 5.63756802e-01] [6.04873738e-02 5.00192389e-01 7.61919213e-02] [9.39512626e-01 4.99807611e-01 5.76191921e-01] [5.60487374e-01 9.99807611e-01 7.61919213e-02] [4.39512626e-01 1.92389131e-04 5.76191921e-01] [2.93425960e-01 6.02431513e-01 4.33683020e-02] [7.06574040e-01 3.97568487e-01 5.43368302e-01] [7.93425960e-01 8.97568487e-01 4.33683020e-02] [2.06574040e-01 1.02431513e-01 5.43368302e-01] [8.34502146e-02 6.60031301e-01 1.66144593e-01] [9.16549785e-01 3.39968699e-01 6.66144593e-01] [5.83450215e-01 8.39968699e-01 1.66144593e-01] [4.16549785e-01 1.60031301e-01 6.66144593e-01] [8.87740650e-01 8.02767360e-01 1.88137163e-01] [1.12259350e-01 1.97232640e-01 6.88137163e-01] [3.87740650e-01 6.97232640e-01 1.88137163e-01] [6.12259350e-01 3.02767360e-01 6.88137163e-01] [7.75773807e-01 9.75281189e-01 2.07011985e-01] [2.24226193e-01 2.47188108e-02 7.07011985e-01] [2.75773807e-01 5.24718811e-01 2.07011985e-01] [7.24226193e-01 4.75281189e-01 7.07011985e-01]] cellpar = Cell([4.325842852304782, 7.203562863064196, 7.212950622887849]) forces = [[-2.19728304e-09 1.90711992e-09 -3.16939953e-09] [ 2.19728304e-09 -1.90711992e-09 -3.16939953e-09] [-2.19728304e-09 -1.90711992e-09 -3.16939953e-09] [ 2.19728304e-09 1.90711992e-09 -3.16939953e-09] [ 2.45688961e-09 4.13126915e-09 2.50660170e-09] [-2.45688961e-09 -4.13126915e-09 2.50660170e-09] [ 2.45688961e-09 -4.13126915e-09 2.50660170e-09] [-2.45688961e-09 4.13126915e-09 2.50660170e-09] [-6.14441045e-10 1.35099933e-09 1.87760783e-09] [ 6.14441045e-10 -1.35099933e-09 1.87760783e-09] [-6.14441045e-10 -1.35099933e-09 1.87760783e-09] [ 6.14441045e-10 1.35099933e-09 1.87760783e-09] [-1.49694160e-09 -9.81926796e-10 1.24119869e-09] [ 1.49694160e-09 9.81926796e-10 1.24119869e-09] [-1.49694160e-09 9.81926796e-10 1.24119869e-09] [ 1.49694160e-09 -9.81926796e-10 1.24119869e-09] [-2.72378426e-09 2.68228322e-09 1.88192669e-09] [ 2.72378426e-09 -2.68228322e-09 1.88192669e-09] [-2.72378426e-09 -2.68228322e-09 1.88192669e-09] [ 2.72378426e-09 2.68228322e-09 1.88192669e-09] [-4.98196556e-10 -6.94325737e-09 -6.12492004e-10] [ 4.98196556e-10 6.94325737e-09 -6.12492004e-10] [-4.98196556e-10 6.94325737e-09 -6.12492004e-10] [ 4.98196556e-10 -6.94325737e-09 -6.12492004e-10] [-1.13427275e-09 1.76840780e-09 -5.06502919e-09] [ 1.13427275e-09 -1.76840780e-09 -5.06502919e-09] [-1.13427275e-09 -1.76840780e-09 -5.06502919e-09] [ 1.13427275e-09 1.76840780e-09 -5.06502919e-09] [ 7.39835578e-09 4.07020020e-09 -8.39550560e-10] [-7.39835578e-09 -4.07020020e-09 -8.39550560e-10] [ 7.39835578e-09 -4.07020020e-09 -8.39550560e-10] [-7.39835578e-09 4.07020020e-09 -8.39550560e-10] [-5.36469877e-09 -1.41787463e-09 1.18663056e-09] [ 5.36469877e-09 1.41787463e-09 1.18663056e-09] [-5.36469877e-09 1.41787463e-09 1.18663056e-09] [ 5.36469877e-09 -1.41787463e-09 1.18663056e-09] [ 2.49004516e-09 -4.98919253e-10 9.92507602e-10] [-2.49004516e-09 4.98919253e-10 9.92507602e-10] [ 2.49004516e-09 4.98919253e-10 9.92507602e-10] [-2.49004516e-09 -4.98919253e-10 9.92507602e-10]] stress = [ 2.28743197e-10 2.56577542e-10 -3.22088913e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.272055449562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0