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 14:54:57 -291.813280 8.093706 BFGS: 1 14:54:58 -299.101322 6.255576 BFGS: 2 14:54:58 -303.277765 6.445696 BFGS: 3 14:54:58 -305.903016 6.573514 BFGS: 4 14:54:58 -307.968432 6.554149 BFGS: 5 14:54:59 -309.818701 6.515212 BFGS: 6 14:54:59 -311.533243 6.436032 BFGS: 7 14:54:59 -313.162388 6.361225 BFGS: 8 14:54:59 -314.702673 6.340059 BFGS: 9 14:54:59 -316.165177 6.308683 BFGS: 10 14:54:59 -317.557483 6.273874 BFGS: 11 14:54:59 -318.883050 6.228923 BFGS: 12 14:54:59 -320.145496 6.179474 BFGS: 13 14:55:00 -321.346748 6.125268 BFGS: 14 14:55:00 -322.492322 6.067706 BFGS: 15 14:55:00 -323.590626 6.009194 BFGS: 16 14:55:00 -324.650759 5.953311 BFGS: 17 14:55:00 -325.680848 5.899715 BFGS: 18 14:55:00 -326.688774 5.853530 BFGS: 19 14:55:00 -327.679339 5.803611 BFGS: 20 14:55:00 -328.657115 5.762516 BFGS: 21 14:55:00 -329.624417 5.715128 BFGS: 22 14:55:01 -330.583654 5.677583 BFGS: 23 14:55:01 -331.536475 5.636790 BFGS: 24 14:55:01 -332.484268 5.599979 BFGS: 25 14:55:01 -333.429354 5.565461 BFGS: 26 14:55:01 -334.372828 5.532424 BFGS: 27 14:55:01 -335.316906 5.503337 BFGS: 28 14:55:01 -336.262314 5.474358 BFGS: 29 14:55:02 -337.210039 5.444787 BFGS: 30 14:55:02 -338.159051 5.415617 BFGS: 31 14:55:02 -339.125523 5.397041 BFGS: 32 14:55:02 -340.092920 5.380336 BFGS: 33 14:55:02 -341.060673 5.365042 BFGS: 34 14:55:02 -342.029801 5.348774 BFGS: 35 14:55:02 -343.001910 5.331182 BFGS: 36 14:55:02 -343.979104 5.313754 BFGS: 37 14:55:02 -344.963036 5.297318 BFGS: 38 14:55:02 -345.955611 5.282048 BFGS: 39 14:55:03 -346.960163 5.264014 BFGS: 40 14:55:03 -347.981144 5.347957 BFGS: 41 14:55:03 -349.020540 5.710948 BFGS: 42 14:55:03 -350.081319 5.981699 BFGS: 43 14:55:03 -351.129665 7.047107 BFGS: 44 14:55:03 -352.208368 7.491218 BFGS: 45 14:55:03 -353.355065 7.766288 BFGS: 46 14:55:03 -354.416365 7.948406 BFGS: 47 14:55:03 -355.611534 8.321757 BFGS: 48 14:55:04 -356.789695 8.693822 BFGS: 49 14:55:04 -357.941730 9.010174 BFGS: 50 14:55:04 -359.057004 9.244682 BFGS: 51 14:55:04 -360.136636 9.421370 BFGS: 52 14:55:04 -361.189674 9.548126 BFGS: 53 14:55:04 -362.227376 9.673538 BFGS: 54 14:55:04 -363.258446 9.771508 BFGS: 55 14:55:04 -364.288358 9.895980 BFGS: 56 14:55:05 -365.319198 9.995853 BFGS: 57 14:55:05 -366.351012 10.111677 BFGS: 58 14:55:05 -367.383494 10.215802 BFGS: 59 14:55:05 -368.415898 10.321330 BFGS: 60 14:55:05 -369.446860 10.415800 BFGS: 61 14:55:05 -370.475260 10.509941 BFGS: 62 14:55:05 -371.501240 10.594353 BFGS: 63 14:55:05 -372.524341 10.686491 BFGS: 64 14:55:05 -373.545203 10.763573 BFGS: 65 14:55:06 -374.562471 10.854331 BFGS: 66 14:55:06 -375.577311 11.033128 BFGS: 67 14:55:06 -376.588836 11.303249 BFGS: 68 14:55:06 -377.600195 11.619839 BFGS: 69 14:55:06 -378.610651 11.921014 BFGS: 70 14:55:06 -379.621704 12.245605 BFGS: 71 14:55:06 -380.633390 12.580756 BFGS: 72 14:55:06 -381.644228 12.929559 BFGS: 73 14:55:07 -382.617153 13.434011 BFGS: 74 14:55:07 -383.649465 13.798462 BFGS: 75 14:55:07 -384.762556 14.079710 BFGS: 76 14:55:07 -385.739766 14.266402 BFGS: 77 14:55:07 -386.684415 14.620700 BFGS: 78 14:55:07 -387.655448 14.998937 BFGS: 79 14:55:07 -388.638249 15.587063 BFGS: 80 14:55:07 -389.620249 16.398078 BFGS: 81 14:55:08 -390.601280 17.208007 BFGS: 82 14:55:08 -391.584079 18.043564 BFGS: 83 14:55:08 -392.565617 18.888251 BFGS: 84 14:55:08 -393.552155 19.757537 BFGS: 85 14:55:08 -394.540120 20.643590 BFGS: 86 14:55:08 -395.530066 21.555421 BFGS: 87 14:55:08 -396.519362 22.500960 BFGS: 88 14:55:08 -397.508919 23.459415 BFGS: 89 14:55:09 -398.496773 24.451606 BFGS: 90 14:55:09 -399.486382 25.440696 BFGS: 91 14:55:09 -400.473333 26.476814 BFGS: 92 14:55:09 -401.461028 27.486703 BFGS: 93 14:55:09 -402.448375 28.565282 BFGS: 94 14:55:09 -403.436715 29.592634 BFGS: 95 14:55:09 -404.424367 30.683134 BFGS: 96 14:55:09 -405.410043 31.705017 BFGS: 97 14:55:10 -406.400047 32.763654 BFGS: 98 14:55:10 -407.392025 33.768745 BFGS: 99 14:55:10 -408.387890 34.761961 BFGS: 100 14:55:10 -409.393268 35.730310 BFGS: 101 14:55:10 -410.399061 36.643384 BFGS: 102 14:55:10 -411.421456 37.547941 BFGS: 103 14:55:10 -412.447874 38.381414 BFGS: 104 14:55:10 -413.487556 39.184597 BFGS: 105 14:55:11 -414.537145 39.971192 BFGS: 106 14:55:11 -415.596189 40.663477 BFGS: 107 14:55:11 -416.652933 41.413322 BFGS: 108 14:55:11 -417.723859 42.012720 BFGS: 109 14:55:11 -418.778842 42.697609 BFGS: 110 14:55:11 -419.852484 43.276340 BFGS: 111 14:55:11 -420.916711 43.893654 BFGS: 112 14:55:11 -421.980048 44.438897 BFGS: 113 14:55:12 -423.048604 45.011172 BFGS: 114 14:55:12 -424.112226 45.524302 BFGS: 115 14:55:12 -425.175360 46.039880 BFGS: 116 14:55:12 -426.237755 46.506354 BFGS: 117 14:55:12 -427.304592 46.991220 BFGS: 118 14:55:12 -428.370951 47.411498 BFGS: 119 14:55:13 -429.435975 47.843399 BFGS: 120 14:55:13 -430.510577 48.240356 BFGS: 121 14:55:13 -431.575947 48.613397 BFGS: 122 14:55:13 -432.643797 48.941168 BFGS: 123 14:55:13 -433.730048 49.330001 BFGS: 124 14:55:14 -434.801009 49.581192 BFGS: 125 14:55:14 -435.863708 49.813696 BFGS: 126 14:55:14 -436.993047 50.198633 BFGS: 127 14:55:14 -438.120840 50.552923 BFGS: 128 14:55:14 -439.176059 50.537784 BFGS: 129 14:55:15 -440.238654 50.514281 BFGS: 130 14:55:15 -441.379607 50.748401 BFGS: 131 14:55:15 -442.642317 51.626337 BFGS: 132 14:55:15 -443.871168 52.049557 BFGS: 133 14:55:15 -445.108169 52.395798 BFGS: 134 14:55:15 -446.256271 52.178674 BFGS: 135 14:55:15 -447.557703 52.366735 BFGS: 136 14:55:15 -448.745508 52.038259 BFGS: 137 14:55:15 -450.045853 51.503114 BFGS: 138 14:55:15 -451.471144 51.431622 BFGS: 139 14:55:15 -453.018202 50.929187 BFGS: 140 14:55:15 -454.665129 50.777911 BFGS: 141 14:55:15 -456.407552 50.240824 BFGS: 142 14:55:15 -458.202713 49.689063 BFGS: 143 14:55:16 -460.045612 48.992456 BFGS: 144 14:55:16 -461.890281 48.219749 BFGS: 145 14:55:16 -463.726966 47.409425 BFGS: 146 14:55:16 -465.514050 46.672039 BFGS: 147 14:55:16 -467.286248 46.204038 BFGS: 148 14:55:16 -469.011801 45.842646 BFGS: 149 14:55:16 -470.730438 45.405523 BFGS: 150 14:55:16 -472.422033 45.068698 BFGS: 151 14:55:16 -474.096929 44.649931 BFGS: 152 14:55:16 -475.773463 44.239959 BFGS: 153 14:55:16 -477.463209 43.697418 BFGS: 154 14:55:17 -479.261821 42.880337 BFGS: 155 14:55:17 -481.063047 42.477905 BFGS: 156 14:55:17 -482.905805 41.694147 BFGS: 157 14:55:17 -484.898248 40.787119 BFGS: 158 14:55:17 -487.125632 39.565080 BFGS: 159 14:55:17 -489.398702 38.567891 BFGS: 160 14:55:17 -491.834852 37.275653 BFGS: 161 14:55:17 -494.376575 36.103343 BFGS: 162 14:55:17 -497.101934 34.836887 BFGS: 163 14:55:18 -499.944861 34.097081 BFGS: 164 14:55:18 -503.163697 34.588151 BFGS: 165 14:55:18 -506.662275 35.164267 BFGS: 166 14:55:18 -510.345505 35.827052 BFGS: 167 14:55:18 -514.005972 36.467170 BFGS: 168 14:55:19 -517.652509 37.061359 BFGS: 169 14:55:19 -520.521636 37.215310 BFGS: 170 14:55:19 -523.687383 37.953447 BFGS: 171 14:55:19 -527.206153 38.089941 BFGS: 172 14:55:19 -530.631262 38.093884 BFGS: 173 14:55:19 -533.932426 37.549166 BFGS: 174 14:55:19 -537.059056 36.770257 BFGS: 175 14:55:19 -540.368496 34.318224 BFGS: 176 14:55:19 -543.751794 31.589810 BFGS: 177 14:55:20 -547.098198 29.180438 BFGS: 178 14:55:20 -550.234577 26.747655 BFGS: 179 14:55:20 -552.887671 25.406887 BFGS: 180 14:55:20 -555.710401 23.776188 BFGS: 181 14:55:20 -557.821984 22.967547 BFGS: 182 14:55:20 -560.077019 21.696158 BFGS: 183 14:55:20 -561.951122 21.057142 BFGS: 184 14:55:20 -563.837759 20.267263 BFGS: 185 14:55:21 -565.709699 19.694330 BFGS: 186 14:55:21 -567.618413 19.914817 BFGS: 187 14:55:21 -569.580697 21.885007 BFGS: 188 14:55:21 -571.652206 24.193009 BFGS: 189 14:55:21 -573.933997 26.953853 BFGS: 190 14:55:21 -576.667371 30.211303 BFGS: 191 14:55:21 -579.815533 33.542214 BFGS: 192 14:55:21 -583.134448 36.278487 BFGS: 193 14:55:22 -586.606697 38.496689 BFGS: 194 14:55:22 -590.156308 40.306575 BFGS: 195 14:55:22 -593.759083 41.666862 BFGS: 196 14:55:22 -597.426416 42.535835 BFGS: 197 14:55:22 -601.154525 42.666909 BFGS: 198 14:55:23 -605.030109 42.005997 BFGS: 199 14:55:23 -608.815958 39.629197 BFGS: 200 14:55:23 -613.099715 36.729909 BFGS: 201 14:55:23 -616.936732 33.568261 BFGS: 202 14:55:23 -620.894058 31.422663 BFGS: 203 14:55:23 -624.704473 30.095514 BFGS: 204 14:55:24 -627.473488 29.388451 BFGS: 205 14:55:24 -629.789512 29.129039 BFGS: 206 14:55:24 -631.610451 28.972847 BFGS: 207 14:55:24 -633.357563 29.083751 BFGS: 208 14:55:24 -634.751701 29.164570 BFGS: 209 14:55:24 -636.172221 29.401449 BFGS: 210 14:55:24 -637.371292 29.634064 BFGS: 211 14:55:24 -638.612170 29.930581 BFGS: 212 14:55:24 -639.719067 30.235967 BFGS: 213 14:55:24 -640.864205 30.570442 BFGS: 214 14:55:24 -641.942826 30.905505 BFGS: 215 14:55:24 -643.047292 31.250698 BFGS: 216 14:55:24 -644.124172 31.586028 BFGS: 217 14:55:24 -645.220360 31.911548 BFGS: 218 14:55:24 -646.308436 32.219706 BFGS: 219 14:55:24 -647.414123 32.498493 BFGS: 220 14:55:25 -648.519772 32.740892 BFGS: 221 14:55:25 -649.642397 32.927464 BFGS: 222 14:55:25 -650.765961 33.057834 BFGS: 223 14:55:25 -651.905101 33.107173 BFGS: 224 14:55:25 -653.039714 33.074302 BFGS: 225 14:55:25 -654.194510 32.930550 BFGS: 226 14:55:25 -655.339699 32.696128 BFGS: 227 14:55:25 -656.514775 32.322084 BFGS: 228 14:55:25 -657.673234 31.856715 BFGS: 229 14:55:25 -658.882804 31.233345 BFGS: 230 14:55:25 -660.066363 30.542602 BFGS: 231 14:55:26 -661.323031 29.681769 BFGS: 232 14:55:26 -662.554627 28.787500 BFGS: 233 14:55:26 -663.870123 27.724086 BFGS: 234 14:55:26 -665.170510 26.648479 BFGS: 235 14:55:26 -666.555612 25.425361 BFGS: 236 14:55:26 -667.926609 24.211060 BFGS: 237 14:55:26 -669.373489 22.880132 BFGS: 238 14:55:26 -670.795471 21.588744 BFGS: 239 14:55:27 -672.303976 20.176629 BFGS: 240 14:55:27 -673.769112 18.854531 BFGS: 241 14:55:27 -675.353997 18.073688 BFGS: 242 14:55:27 -676.891136 17.546291 BFGS: 243 14:55:27 -678.653147 17.001589 BFGS: 244 14:55:27 -680.357499 16.482197 BFGS: 245 14:55:27 -682.530705 15.812413 BFGS: 246 14:55:27 -684.527887 14.596663 BFGS: 247 14:55:28 -686.152789 12.534676 BFGS: 248 14:55:28 -687.621437 11.906937 BFGS: 249 14:55:28 -689.255617 10.593382 BFGS: 250 14:55:28 -690.007513 11.004158 BFGS: 251 14:55:28 -690.660957 10.818712 BFGS: 252 14:55:28 -691.172700 10.887921 BFGS: 253 14:55:28 -691.609271 10.779365 BFGS: 254 14:55:28 -691.985648 10.665527 BFGS: 255 14:55:29 -692.325970 10.464317 BFGS: 256 14:55:29 -692.638800 10.212778 BFGS: 257 14:55:29 -692.939305 9.885463 BFGS: 258 14:55:30 -693.235742 9.479496 BFGS: 259 14:55:30 -693.521287 9.022186 BFGS: 260 14:55:30 -693.782080 8.560275 BFGS: 261 14:55:30 -694.036835 8.111834 BFGS: 262 14:55:30 -694.292934 7.658362 BFGS: 263 14:55:30 -694.555232 7.213034 BFGS: 264 14:55:31 -694.824348 6.770679 BFGS: 265 14:55:31 -695.101463 6.346054 BFGS: 266 14:55:31 -695.386661 5.947221 BFGS: 267 14:55:31 -695.680970 5.602906 BFGS: 268 14:55:31 -695.986116 5.529472 BFGS: 269 14:55:31 -696.304202 5.937651 BFGS: 270 14:55:31 -696.633244 6.317620 BFGS: 271 14:55:32 -696.973076 6.649328 BFGS: 272 14:55:32 -697.326140 6.912198 BFGS: 273 14:55:32 -697.693793 7.092764 BFGS: 274 14:55:33 -698.074717 7.183078 BFGS: 275 14:55:33 -698.468544 7.165398 BFGS: 276 14:55:34 -698.872758 7.044114 BFGS: 277 14:55:34 -699.285807 6.819919 BFGS: 278 14:55:35 -699.705543 6.603997 BFGS: 279 14:55:35 -700.132964 6.326431 BFGS: 280 14:55:35 -700.564646 5.887001 BFGS: 281 14:55:36 -700.998888 5.677782 BFGS: 282 14:55:36 -701.429943 5.891721 BFGS: 283 14:55:37 -701.870503 6.651556 BFGS: 284 14:55:37 -702.311512 7.879309 BFGS: 285 14:55:38 -702.780874 9.449400 BFGS: 286 14:55:38 -703.376255 10.704934 BFGS: 287 14:55:39 -704.201300 11.358649 BFGS: 288 14:55:39 -704.840965 10.747776 BFGS: 289 14:55:40 -705.593530 10.998301 BFGS: 290 14:55:40 -706.045891 9.874630 BFGS: 291 14:55:40 -706.560853 9.656029 BFGS: 292 14:55:40 -706.963180 8.714865 BFGS: 293 14:55:40 -707.398804 8.146413 BFGS: 294 14:55:40 -707.794453 7.294796 BFGS: 295 14:55:41 -708.235018 6.688361 BFGS: 296 14:55:41 -708.641982 5.842807 BFGS: 297 14:55:42 -709.058713 5.933398 BFGS: 298 14:55:42 -709.485208 5.885196 BFGS: 299 14:55:42 -709.846341 6.120124 BFGS: 300 14:55:43 -710.176599 5.877601 BFGS: 301 14:55:43 -710.450737 6.438987 BFGS: 302 14:55:43 -710.703842 6.974924 BFGS: 303 14:55:44 -711.014377 7.877841 BFGS: 304 14:55:44 -711.265479 8.358664 BFGS: 305 14:55:44 -711.535664 8.769882 BFGS: 306 14:55:44 -711.819129 9.126536 BFGS: 307 14:55:45 -712.126169 9.416056 BFGS: 308 14:55:45 -712.413169 9.635348 BFGS: 309 14:55:45 -712.686801 9.783925 BFGS: 310 14:55:45 -712.952334 9.881009 BFGS: 311 14:55:45 -713.213774 9.936961 BFGS: 312 14:55:45 -713.472429 9.955066 BFGS: 313 14:55:46 -713.732291 9.945989 BFGS: 314 14:55:46 -713.992671 9.897840 BFGS: 315 14:55:46 -714.259533 9.818107 BFGS: 316 14:55:46 -714.531736 9.693763 BFGS: 317 14:55:47 -714.807603 9.535211 BFGS: 318 14:55:47 -715.082692 9.325639 BFGS: 319 14:55:47 -715.360566 9.088019 BFGS: 320 14:55:47 -715.642172 8.792572 BFGS: 321 14:55:48 -715.930646 8.553169 BFGS: 322 14:55:48 -716.226230 8.668367 BFGS: 323 14:55:48 -716.529405 8.820672 BFGS: 324 14:55:49 -716.839128 8.925380 BFGS: 325 14:55:49 -717.155756 9.102105 BFGS: 326 14:55:49 -717.469143 9.187161 BFGS: 327 14:55:49 -717.741795 9.482102 BFGS: 328 14:55:49 -717.942920 9.303352 BFGS: 329 14:55:49 -718.100225 9.756678 BFGS: 330 14:55:50 -718.275258 9.307190 BFGS: 331 14:55:50 -718.408523 9.291441 BFGS: 332 14:55:50 -718.527834 9.224651 BFGS: 333 14:55:50 -718.634601 9.061874 BFGS: 334 14:55:50 -718.745553 8.973016 BFGS: 335 14:55:51 -718.875499 8.920257 BFGS: 336 14:55:51 -719.034738 8.928721 BFGS: 337 14:55:51 -719.188982 9.006357 BFGS: 338 14:55:51 -719.354426 9.102426 BFGS: 339 14:55:52 -719.542626 9.226312 BFGS: 340 14:55:52 -719.780086 9.279036 BFGS: 341 14:55:52 -720.093635 9.241111 BFGS: 342 14:55:53 -720.495261 9.022610 BFGS: 343 14:55:53 -720.951526 8.653027 BFGS: 344 14:55:53 -721.455635 8.207857 BFGS: 345 14:55:54 -721.958311 7.684777 BFGS: 346 14:55:54 -722.453995 7.285641 BFGS: 347 14:55:54 -722.917319 6.874384 BFGS: 348 14:55:54 -723.367104 6.916871 BFGS: 349 14:55:55 -723.786396 6.833145 BFGS: 350 14:55:55 -724.163601 6.693430 BFGS: 351 14:55:55 -724.595373 6.462545 BFGS: 352 14:55:55 -725.039514 7.071514 BFGS: 353 14:55:56 -725.453591 6.268141 BFGS: 354 14:55:56 -725.681781 6.311264 BFGS: 355 14:55:56 -725.825198 6.055902 BFGS: 356 14:55:56 -725.914609 5.577930 BFGS: 357 14:55:56 -725.963352 5.524352 BFGS: 358 14:55:57 -726.010449 5.270006 BFGS: 359 14:55:57 -726.053180 5.088453 BFGS: 360 14:55:57 -726.076821 5.013871 BFGS: 361 14:55:57 -726.103783 4.993809 BFGS: 362 14:55:57 -726.126871 4.999612 BFGS: 363 14:55:57 -726.157498 5.025043 BFGS: 364 14:55:57 -726.192345 4.996650 BFGS: 365 14:55:58 -726.228909 4.875903 BFGS: 366 14:55:58 -726.256340 4.681407 BFGS: 367 14:55:58 -726.273744 4.527983 BFGS: 368 14:55:58 -726.288723 4.423616 BFGS: 369 14:55:59 -726.306000 4.370372 BFGS: 370 14:55:59 -726.323008 4.393206 BFGS: 371 14:55:59 -726.339055 4.484956 BFGS: 372 14:55:59 -726.352158 4.580406 BFGS: 373 14:56:00 -726.364338 4.639825 BFGS: 374 14:56:00 -726.377140 4.655458 BFGS: 375 14:56:00 -726.391059 4.631428 BFGS: 376 14:56:00 -726.408462 4.570732 BFGS: 377 14:56:00 -726.432020 4.448294 BFGS: 378 14:56:01 -726.464760 4.396616 BFGS: 379 14:56:01 -726.503919 4.236752 BFGS: 380 14:56:01 -726.542236 4.390459 BFGS: 381 14:56:01 -726.569216 4.445873 BFGS: 382 14:56:01 -726.589504 4.451105 BFGS: 383 14:56:02 -726.611812 4.467125 BFGS: 384 14:56:02 -726.650390 4.501640 BFGS: 385 14:56:02 -726.710521 4.525372 BFGS: 386 14:56:02 -726.776398 4.460363 BFGS: 387 14:56:02 -726.848854 4.332557 BFGS: 388 14:56:02 -726.931205 4.115686 BFGS: 389 14:56:03 -727.020009 4.129028 BFGS: 390 14:56:03 -727.120206 4.353145 BFGS: 391 14:56:03 -727.193757 4.615863 BFGS: 392 14:56:03 -727.216009 4.827481 BFGS: 393 14:56:03 -727.235037 4.830178 BFGS: 394 14:56:03 -727.244525 4.751597 BFGS: 395 14:56:04 -727.249670 4.715975 BFGS: 396 14:56:04 -727.251756 4.723646 BFGS: 397 14:56:04 -727.253248 4.769049 BFGS: 398 14:56:04 -727.253412 4.786542 BFGS: 399 14:56:04 -727.253553 4.813411 BFGS: 400 14:56:04 -727.253579 4.817552 BFGS: 401 14:56:04 -727.253685 4.830529 BFGS: 402 14:56:04 -727.253790 4.839206 BFGS: 403 14:56:04 -727.254092 4.854267 BFGS: 404 14:56:04 -727.254813 4.877292 BFGS: 405 14:56:04 -727.256692 4.915702 BFGS: 406 14:56:04 -727.261395 4.975369 BFGS: 407 14:56:05 -727.273890 5.073377 BFGS: 408 14:56:05 -727.305562 5.220209 BFGS: 409 14:56:05 -727.385018 5.418846 BFGS: 410 14:56:05 -727.572584 5.621662 BFGS: 411 14:56:05 -727.927159 5.645773 BFGS: 412 14:56:05 -728.608880 5.101057 BFGS: 413 14:56:05 -729.295899 3.768054 BFGS: 414 14:56:05 -729.644219 3.029861 BFGS: 415 14:56:05 -729.871582 2.737939 BFGS: 416 14:56:05 -730.037284 2.346732 BFGS: 417 14:56:05 -730.144314 1.853517 BFGS: 418 14:56:05 -730.178252 1.484543 BFGS: 419 14:56:05 -730.182969 1.474644 BFGS: 420 14:56:05 -730.187682 1.442639 BFGS: 421 14:56:05 -730.188949 1.433329 BFGS: 422 14:56:06 -730.190555 1.439351 BFGS: 423 14:56:06 -730.191183 1.454902 BFGS: 424 14:56:06 -730.192347 1.497665 BFGS: 425 14:56:06 -730.194060 1.544234 BFGS: 426 14:56:06 -730.198379 1.628400 BFGS: 427 14:56:06 -730.207553 1.728049 BFGS: 428 14:56:07 -730.234561 1.894233 BFGS: 429 14:56:07 -730.294583 2.057876 BFGS: 430 14:56:07 -730.419533 2.211119 BFGS: 431 14:56:07 -730.592158 1.844703 BFGS: 432 14:56:07 -730.752476 1.201002 BFGS: 433 14:56:07 -730.825236 0.657081 BFGS: 434 14:56:07 -730.830159 0.639417 BFGS: 435 14:56:07 -730.830592 0.628771 BFGS: 436 14:56:07 -730.830800 0.620340 BFGS: 437 14:56:07 -730.830927 0.613251 BFGS: 438 14:56:07 -730.830992 0.609919 BFGS: 439 14:56:07 -730.831024 0.608967 BFGS: 440 14:56:07 -730.831038 0.609071 BFGS: 441 14:56:08 -730.831045 0.609784 BFGS: 442 14:56:08 -730.831048 0.610173 BFGS: 443 14:56:08 -730.831050 0.610950 BFGS: 444 14:56:08 -730.831050 0.610992 BFGS: 445 14:56:08 -730.831051 0.610971 BFGS: 446 14:56:08 -730.831053 0.610821 BFGS: 447 14:56:08 -730.831058 0.610419 BFGS: 448 14:56:08 -730.831069 0.609666 BFGS: 449 14:56:08 -730.831099 0.608165 BFGS: 450 14:56:08 -730.831176 0.605289 BFGS: 451 14:56:08 -730.831378 0.599552 BFGS: 452 14:56:08 -730.831901 0.587812 BFGS: 453 14:56:08 -730.833236 0.562984 BFGS: 454 14:56:08 -730.836524 0.510052 BFGS: 455 14:56:08 -730.843935 0.405074 BFGS: 456 14:56:08 -730.857382 0.404249 BFGS: 457 14:56:08 -730.872363 0.356791 BFGS: 458 14:56:08 -730.880582 0.162124 BFGS: 459 14:56:09 -730.882127 0.028275 BFGS: 460 14:56:09 -730.882216 0.004793 BFGS: 461 14:56:09 -730.882218 0.002368 BFGS: 462 14:56:09 -730.882218 0.001048 BFGS: 463 14:56:09 -730.882218 0.000155 BFGS: 464 14:56:09 -730.882218 0.000043 BFGS: 465 14:56:09 -730.882218 0.000013 BFGS: 466 14:56:09 -730.882218 0.000002 BFGS: 467 14:56:09 -730.882218 0.000000 BFGS: 468 14:56:09 -730.882218 0.000000 BFGS: 469 14:56:09 -730.882218 0.000000 BFGS: 470 14:56:09 -730.882218 0.000000 BFGS: 471 14:56:10 -730.882218 0.000000 Minimization converged after 471 steps. Maximum force component: 6.080154388700497e-09 eV/Angstrom Maximum stress component: 5.855878641789626e-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 = [[9.49306323e-01 2.15869378e-01 2.15813758e-01] [5.06936774e-02 7.84130622e-01 7.15813758e-01] [4.49306323e-01 2.84130622e-01 2.15813758e-01] [5.50693677e-01 7.15869378e-01 7.15813758e-01] [2.88640248e-01 9.69605403e-01 3.02342019e-01] [7.11359752e-01 3.03945973e-02 8.02342019e-01] [7.88640248e-01 5.30394597e-01 3.02342019e-01] [2.11359752e-01 4.69605403e-01 8.02342019e-01] [2.95313419e-01 6.66701631e-01 4.27383775e-01] [7.04686581e-01 3.33298369e-01 9.27383775e-01] [7.95313419e-01 8.33298369e-01 4.27383775e-01] [2.04686581e-01 1.66701631e-01 9.27383775e-01] [2.90894477e-01 8.52718969e-01 9.97350241e-01] [7.09105523e-01 1.47281031e-01 4.97350241e-01] [7.90894477e-01 6.47281031e-01 9.97350241e-01] [2.09105523e-01 3.52718969e-01 4.97350241e-01] [9.39512626e-01 9.99807611e-01 7.61921142e-02] [6.04873738e-02 1.92389126e-04 5.76192114e-01] [4.39512626e-01 5.00192389e-01 7.61921142e-02] [5.60487374e-01 4.99807611e-01 5.76192114e-01] [1.50417799e-01 4.23854995e-01 6.37569948e-02] [8.49582201e-01 5.76145005e-01 5.63756995e-01] [6.50417799e-01 7.61450046e-02 6.37569948e-02] [3.49582201e-01 9.23854995e-01 5.63756995e-01] [2.06574040e-01 6.02431513e-01 4.33684948e-02] [7.93425960e-01 3.97568487e-01 5.43368495e-01] [7.06574040e-01 8.97568487e-01 4.33684948e-02] [2.93425960e-01 1.02431513e-01 5.43368495e-01] [1.12259350e-01 6.97232640e-01 1.88137356e-01] [8.87740650e-01 3.02767360e-01 6.88137356e-01] [6.12259350e-01 8.02767360e-01 1.88137356e-01] [3.87740650e-01 1.97232640e-01 6.88137356e-01] [9.16549785e-01 8.39968699e-01 1.66144786e-01] [8.34502146e-02 1.60031301e-01 6.66144786e-01] [4.16549785e-01 6.60031301e-01 1.66144786e-01] [5.83450215e-01 3.39968699e-01 6.66144786e-01] [7.24226193e-01 9.75281189e-01 2.07012178e-01] [2.75773807e-01 2.47188108e-02 7.07012178e-01] [2.24226193e-01 5.24718811e-01 2.07012178e-01] [7.75773807e-01 4.75281189e-01 7.07012178e-01]] cellpar = Cell([4.325842852306916, 7.203562863030472, 7.212950622965928]) forces = [[-3.19725130e-10 -1.94540061e-09 -2.45776954e-09] [ 3.19725130e-10 1.94540061e-09 -2.45776954e-09] [-3.19725130e-10 1.94540061e-09 -2.45776954e-09] [ 3.19725130e-10 -1.94540061e-09 -2.45776954e-09] [ 1.52325331e-09 1.19728281e-09 4.39036933e-10] [-1.52325331e-09 -1.19728281e-09 4.39036933e-10] [ 1.52325331e-09 -1.19728281e-09 4.39036933e-10] [-1.52325331e-09 1.19728281e-09 4.39036933e-10] [ 1.95147553e-10 -3.73014260e-09 3.79674877e-09] [-1.95147553e-10 3.73014260e-09 3.79674877e-09] [ 1.95147553e-10 3.73014260e-09 3.79674877e-09] [-1.95147553e-10 -3.73014260e-09 3.79674877e-09] [-5.11740604e-09 2.85936139e-10 1.32051172e-10] [ 5.11740604e-09 -2.85936139e-10 1.32051172e-10] [-5.11740604e-09 -2.85936139e-10 1.32051172e-10] [ 5.11740604e-09 2.85936139e-10 1.32051172e-10] [-3.52429258e-09 -2.48548174e-09 2.82837888e-09] [ 3.52429258e-09 2.48548174e-09 2.82837888e-09] [-3.52429258e-09 2.48548174e-09 2.82837888e-09] [ 3.52429258e-09 -2.48548174e-09 2.82837888e-09] [ 4.61999941e-09 -1.85702954e-09 2.16087130e-09] [-4.61999941e-09 1.85702954e-09 2.16087130e-09] [ 4.61999941e-09 1.85702954e-09 2.16087130e-09] [-4.61999941e-09 -1.85702954e-09 2.16087130e-09] [ 1.59596211e-09 2.21926211e-09 1.46567773e-09] [-1.59596211e-09 -2.21926211e-09 1.46567773e-09] [ 1.59596211e-09 -2.21926211e-09 1.46567773e-09] [-1.59596211e-09 2.21926211e-09 1.46567773e-09] [-1.13886306e-09 -2.36517672e-09 -4.62261546e-09] [ 1.13886306e-09 2.36517672e-09 -4.62261546e-09] [-1.13886306e-09 2.36517672e-09 -4.62261546e-09] [ 1.13886306e-09 -2.36517672e-09 -4.62261546e-09] [ 6.08015439e-09 1.87559776e-09 -4.24618046e-09] [-6.08015439e-09 -1.87559776e-09 -4.24618046e-09] [ 6.08015439e-09 -1.87559776e-09 -4.24618046e-09] [-6.08015439e-09 1.87559776e-09 -4.24618046e-09] [-2.00111950e-10 -4.20013987e-09 5.03788896e-10] [ 2.00111950e-10 4.20013987e-09 5.03788896e-10] [-2.00111950e-10 4.20013987e-09 5.03788896e-10] [ 2.00111950e-10 -4.20013987e-09 5.03788896e-10]] stress = [1.91508252e-10 5.85587864e-10 2.45605436e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.272055449561886 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0