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 13:45:57 -291.813280 8.0937 BFGS: 1 13:45:57 -299.101322 6.2556 BFGS: 2 13:45:57 -303.277765 6.4457 BFGS: 3 13:45:57 -305.903016 6.5735 BFGS: 4 13:45:57 -307.968432 6.5541 BFGS: 5 13:45:58 -309.818701 6.5152 BFGS: 6 13:45:58 -311.533243 6.4360 BFGS: 7 13:45:58 -313.162388 6.3612 BFGS: 8 13:45:58 -314.702673 6.3401 BFGS: 9 13:45:58 -316.165177 6.3087 BFGS: 10 13:45:58 -317.557483 6.2739 BFGS: 11 13:45:58 -318.883050 6.2289 BFGS: 12 13:45:58 -320.145496 6.1795 BFGS: 13 13:45:58 -321.346748 6.1253 BFGS: 14 13:45:58 -322.492322 6.0677 BFGS: 15 13:45:58 -323.590626 6.0092 BFGS: 16 13:45:58 -324.650759 5.9533 BFGS: 17 13:45:58 -325.680848 5.8997 BFGS: 18 13:45:58 -326.688774 5.8535 BFGS: 19 13:45:58 -327.679339 5.8036 BFGS: 20 13:45:58 -328.657115 5.7625 BFGS: 21 13:45:59 -329.624417 5.7151 BFGS: 22 13:45:59 -330.583654 5.6776 BFGS: 23 13:45:59 -331.536475 5.6368 BFGS: 24 13:45:59 -332.484268 5.6000 BFGS: 25 13:45:59 -333.429354 5.5655 BFGS: 26 13:45:59 -334.372828 5.5324 BFGS: 27 13:45:59 -335.316906 5.5033 BFGS: 28 13:45:59 -336.262314 5.4744 BFGS: 29 13:45:59 -337.210039 5.4448 BFGS: 30 13:45:59 -338.159051 5.4156 BFGS: 31 13:45:59 -339.125523 5.3970 BFGS: 32 13:45:59 -340.092920 5.3803 BFGS: 33 13:45:59 -341.060673 5.3650 BFGS: 34 13:45:59 -342.029801 5.3488 BFGS: 35 13:45:59 -343.001910 5.3312 BFGS: 36 13:45:59 -343.979104 5.3138 BFGS: 37 13:45:59 -344.963036 5.2973 BFGS: 38 13:45:59 -345.955611 5.2820 BFGS: 39 13:45:59 -346.960163 5.2640 BFGS: 40 13:45:59 -347.981144 5.3480 BFGS: 41 13:45:59 -349.020540 5.7109 BFGS: 42 13:45:59 -350.081319 5.9817 BFGS: 43 13:45:59 -351.129665 7.0471 BFGS: 44 13:45:59 -352.208368 7.4912 BFGS: 45 13:45:59 -353.355065 7.7663 BFGS: 46 13:45:59 -354.416365 7.9484 BFGS: 47 13:45:59 -355.611534 8.3218 BFGS: 48 13:45:59 -356.789695 8.6938 BFGS: 49 13:45:59 -357.941730 9.0102 BFGS: 50 13:45:59 -359.057004 9.2447 BFGS: 51 13:46:00 -360.136636 9.4214 BFGS: 52 13:46:00 -361.189674 9.5481 BFGS: 53 13:46:00 -362.227376 9.6735 BFGS: 54 13:46:00 -363.258446 9.7715 BFGS: 55 13:46:00 -364.288358 9.8960 BFGS: 56 13:46:00 -365.319198 9.9959 BFGS: 57 13:46:00 -366.351012 10.1117 BFGS: 58 13:46:00 -367.383494 10.2158 BFGS: 59 13:46:00 -368.415898 10.3213 BFGS: 60 13:46:00 -369.446860 10.4158 BFGS: 61 13:46:00 -370.475260 10.5099 BFGS: 62 13:46:00 -371.501240 10.5944 BFGS: 63 13:46:00 -372.524341 10.6865 BFGS: 64 13:46:00 -373.545203 10.7636 BFGS: 65 13:46:00 -374.562471 10.8543 BFGS: 66 13:46:00 -375.577311 11.0331 BFGS: 67 13:46:00 -376.588836 11.3032 BFGS: 68 13:46:00 -377.600195 11.6198 BFGS: 69 13:46:00 -378.610651 11.9210 BFGS: 70 13:46:00 -379.621704 12.2456 BFGS: 71 13:46:00 -380.633390 12.5808 BFGS: 72 13:46:00 -381.644228 12.9296 BFGS: 73 13:46:00 -382.617153 13.4340 BFGS: 74 13:46:00 -383.649465 13.7985 BFGS: 75 13:46:00 -384.762556 14.0797 BFGS: 76 13:46:00 -385.739766 14.2664 BFGS: 77 13:46:00 -386.684415 14.6207 BFGS: 78 13:46:01 -387.655448 14.9989 BFGS: 79 13:46:01 -388.638249 15.5871 BFGS: 80 13:46:01 -389.620249 16.3981 BFGS: 81 13:46:01 -390.601280 17.2080 BFGS: 82 13:46:01 -391.584079 18.0436 BFGS: 83 13:46:01 -392.565617 18.8883 BFGS: 84 13:46:01 -393.552155 19.7575 BFGS: 85 13:46:01 -394.540120 20.6436 BFGS: 86 13:46:01 -395.530066 21.5554 BFGS: 87 13:46:01 -396.519362 22.5010 BFGS: 88 13:46:02 -397.508919 23.4594 BFGS: 89 13:46:02 -398.496773 24.4516 BFGS: 90 13:46:02 -399.486382 25.4407 BFGS: 91 13:46:02 -400.473333 26.4768 BFGS: 92 13:46:02 -401.461028 27.4867 BFGS: 93 13:46:02 -402.448375 28.5653 BFGS: 94 13:46:02 -403.436715 29.5926 BFGS: 95 13:46:03 -404.424367 30.6831 BFGS: 96 13:46:03 -405.410043 31.7050 BFGS: 97 13:46:03 -406.400047 32.7637 BFGS: 98 13:46:03 -407.392025 33.7687 BFGS: 99 13:46:03 -408.387890 34.7620 BFGS: 100 13:46:03 -409.393268 35.7303 BFGS: 101 13:46:04 -410.399061 36.6434 BFGS: 102 13:46:04 -411.421456 37.5479 BFGS: 103 13:46:04 -412.447874 38.3814 BFGS: 104 13:46:04 -413.487556 39.1846 BFGS: 105 13:46:04 -414.537145 39.9712 BFGS: 106 13:46:04 -415.596189 40.6635 BFGS: 107 13:46:05 -416.652933 41.4133 BFGS: 108 13:46:05 -417.723859 42.0127 BFGS: 109 13:46:05 -418.778842 42.6976 BFGS: 110 13:46:05 -419.852484 43.2763 BFGS: 111 13:46:05 -420.916711 43.8937 BFGS: 112 13:46:06 -421.980048 44.4389 BFGS: 113 13:46:06 -423.048604 45.0112 BFGS: 114 13:46:06 -424.112226 45.5243 BFGS: 115 13:46:06 -425.175360 46.0399 BFGS: 116 13:46:06 -426.237755 46.5064 BFGS: 117 13:46:07 -427.304592 46.9912 BFGS: 118 13:46:07 -428.370951 47.4115 BFGS: 119 13:46:07 -429.435975 47.8434 BFGS: 120 13:46:07 -430.510577 48.2404 BFGS: 121 13:46:07 -431.575947 48.6134 BFGS: 122 13:46:08 -432.643797 48.9412 BFGS: 123 13:46:08 -433.730048 49.3300 BFGS: 124 13:46:08 -434.801009 49.5812 BFGS: 125 13:46:08 -435.863708 49.8137 BFGS: 126 13:46:09 -436.993047 50.1986 BFGS: 127 13:46:09 -438.120840 50.5529 BFGS: 128 13:46:09 -439.176059 50.5378 BFGS: 129 13:46:09 -440.238654 50.5143 BFGS: 130 13:46:09 -441.379607 50.7484 BFGS: 131 13:46:09 -442.642317 51.6263 BFGS: 132 13:46:10 -443.871168 52.0496 BFGS: 133 13:46:10 -445.108169 52.3958 BFGS: 134 13:46:10 -446.256271 52.1787 BFGS: 135 13:46:10 -447.557703 52.3667 BFGS: 136 13:46:10 -448.745508 52.0383 BFGS: 137 13:46:10 -450.045853 51.5031 BFGS: 138 13:46:10 -451.471144 51.4316 BFGS: 139 13:46:11 -453.018202 50.9292 BFGS: 140 13:46:11 -454.665129 50.7779 BFGS: 141 13:46:11 -456.407552 50.2408 BFGS: 142 13:46:11 -458.202713 49.6891 BFGS: 143 13:46:11 -460.045612 48.9925 BFGS: 144 13:46:12 -461.890281 48.2197 BFGS: 145 13:46:12 -463.726966 47.4094 BFGS: 146 13:46:12 -465.514050 46.6720 BFGS: 147 13:46:12 -467.286248 46.2040 BFGS: 148 13:46:13 -469.011801 45.8426 BFGS: 149 13:46:13 -470.730438 45.4055 BFGS: 150 13:46:13 -472.422033 45.0687 BFGS: 151 13:46:13 -474.096929 44.6499 BFGS: 152 13:46:14 -475.773463 44.2400 BFGS: 153 13:46:14 -477.463209 43.6974 BFGS: 154 13:46:14 -479.261821 42.8803 BFGS: 155 13:46:14 -481.063047 42.4779 BFGS: 156 13:46:14 -482.905805 41.6941 BFGS: 157 13:46:14 -484.898248 40.7871 BFGS: 158 13:46:14 -487.125632 39.5651 BFGS: 159 13:46:15 -489.398702 38.5679 BFGS: 160 13:46:15 -491.834852 37.2757 BFGS: 161 13:46:15 -494.376575 36.1033 BFGS: 162 13:46:15 -497.101934 34.8369 BFGS: 163 13:46:15 -499.944861 34.0971 BFGS: 164 13:46:15 -503.163697 34.5882 BFGS: 165 13:46:15 -506.662275 35.1643 BFGS: 166 13:46:16 -510.345505 35.8271 BFGS: 167 13:46:16 -514.005972 36.4672 BFGS: 168 13:46:16 -517.652509 37.0614 BFGS: 169 13:46:16 -520.521636 37.2153 BFGS: 170 13:46:16 -523.687383 37.9534 BFGS: 171 13:46:16 -527.206153 38.0899 BFGS: 172 13:46:16 -530.631262 38.0939 BFGS: 173 13:46:17 -533.932426 37.5492 BFGS: 174 13:46:17 -537.059056 36.7703 BFGS: 175 13:46:17 -540.368496 34.3182 BFGS: 176 13:46:17 -543.751794 31.5898 BFGS: 177 13:46:17 -547.098198 29.1804 BFGS: 178 13:46:17 -550.234577 26.7477 BFGS: 179 13:46:17 -552.887671 25.4069 BFGS: 180 13:46:18 -555.710401 23.7762 BFGS: 181 13:46:18 -557.821984 22.9675 BFGS: 182 13:46:18 -560.077019 21.6962 BFGS: 183 13:46:18 -561.951122 21.0571 BFGS: 184 13:46:18 -563.837759 20.2673 BFGS: 185 13:46:19 -565.709699 19.6943 BFGS: 186 13:46:19 -567.618413 19.9148 BFGS: 187 13:46:19 -569.580697 21.8850 BFGS: 188 13:46:20 -571.652206 24.1930 BFGS: 189 13:46:20 -573.933997 26.9539 BFGS: 190 13:46:20 -576.667371 30.2113 BFGS: 191 13:46:20 -579.815533 33.5422 BFGS: 192 13:46:20 -583.134448 36.2785 BFGS: 193 13:46:21 -586.606697 38.4967 BFGS: 194 13:46:21 -590.156308 40.3066 BFGS: 195 13:46:21 -593.759083 41.6669 BFGS: 196 13:46:21 -597.426416 42.5358 BFGS: 197 13:46:22 -601.154525 42.6669 BFGS: 198 13:46:22 -605.030109 42.0060 BFGS: 199 13:46:22 -608.815958 39.6292 BFGS: 200 13:46:22 -613.099715 36.7299 BFGS: 201 13:46:22 -616.936732 33.5683 BFGS: 202 13:46:23 -620.894058 31.4227 BFGS: 203 13:46:23 -624.704473 30.0955 BFGS: 204 13:46:23 -627.473488 29.3885 BFGS: 205 13:46:23 -629.789512 29.1290 BFGS: 206 13:46:23 -631.610451 28.9728 BFGS: 207 13:46:24 -633.357563 29.0838 BFGS: 208 13:46:24 -634.751701 29.1646 BFGS: 209 13:46:24 -636.172221 29.4014 BFGS: 210 13:46:24 -637.371292 29.6341 BFGS: 211 13:46:24 -638.612170 29.9306 BFGS: 212 13:46:25 -639.719067 30.2360 BFGS: 213 13:46:25 -640.864205 30.5704 BFGS: 214 13:46:25 -641.942826 30.9055 BFGS: 215 13:46:26 -643.047292 31.2507 BFGS: 216 13:46:26 -644.124172 31.5860 BFGS: 217 13:46:26 -645.220360 31.9115 BFGS: 218 13:46:26 -646.308436 32.2197 BFGS: 219 13:46:27 -647.414123 32.4985 BFGS: 220 13:46:27 -648.519772 32.7409 BFGS: 221 13:46:27 -649.642397 32.9275 BFGS: 222 13:46:28 -650.765961 33.0578 BFGS: 223 13:46:28 -651.905101 33.1072 BFGS: 224 13:46:28 -653.039714 33.0743 BFGS: 225 13:46:29 -654.194510 32.9305 BFGS: 226 13:46:29 -655.339699 32.6961 BFGS: 227 13:46:29 -656.514775 32.3221 BFGS: 228 13:46:30 -657.673234 31.8567 BFGS: 229 13:46:30 -658.882804 31.2333 BFGS: 230 13:46:30 -660.066363 30.5426 BFGS: 231 13:46:30 -661.323031 29.6818 BFGS: 232 13:46:31 -662.554627 28.7875 BFGS: 233 13:46:31 -663.870123 27.7241 BFGS: 234 13:46:31 -665.170510 26.6485 BFGS: 235 13:46:32 -666.555612 25.4254 BFGS: 236 13:46:32 -667.926609 24.2111 BFGS: 237 13:46:32 -669.373489 22.8801 BFGS: 238 13:46:32 -670.795471 21.5887 BFGS: 239 13:46:33 -672.303976 20.1766 BFGS: 240 13:46:33 -673.769112 18.8545 BFGS: 241 13:46:33 -675.353997 18.0737 BFGS: 242 13:46:34 -676.891136 17.5463 BFGS: 243 13:46:34 -678.653147 17.0016 BFGS: 244 13:46:34 -680.357499 16.4822 BFGS: 245 13:46:34 -682.530705 15.8124 BFGS: 246 13:46:35 -684.527887 14.5967 BFGS: 247 13:46:35 -686.152789 12.5347 BFGS: 248 13:46:35 -687.621437 11.9069 BFGS: 249 13:46:36 -689.255617 10.5934 BFGS: 250 13:46:36 -690.007513 11.0042 BFGS: 251 13:46:36 -690.660957 10.8187 BFGS: 252 13:46:36 -691.172700 10.8879 BFGS: 253 13:46:37 -691.609271 10.7794 BFGS: 254 13:46:37 -691.985648 10.6655 BFGS: 255 13:46:37 -692.325970 10.4643 BFGS: 256 13:46:38 -692.638800 10.2128 BFGS: 257 13:46:38 -692.939305 9.8855 BFGS: 258 13:46:38 -693.235742 9.4795 BFGS: 259 13:46:38 -693.521287 9.0222 BFGS: 260 13:46:39 -693.782080 8.5603 BFGS: 261 13:46:39 -694.036835 8.1118 BFGS: 262 13:46:39 -694.292934 7.6584 BFGS: 263 13:46:40 -694.555232 7.2130 BFGS: 264 13:46:40 -694.824348 6.7707 BFGS: 265 13:46:40 -695.101463 6.3461 BFGS: 266 13:46:41 -695.386661 5.9472 BFGS: 267 13:46:41 -695.680970 5.6029 BFGS: 268 13:46:41 -695.986116 5.5295 BFGS: 269 13:46:41 -696.304202 5.9377 BFGS: 270 13:46:42 -696.633244 6.3176 BFGS: 271 13:46:42 -696.973076 6.6493 BFGS: 272 13:46:42 -697.326140 6.9122 BFGS: 273 13:46:43 -697.693793 7.0928 BFGS: 274 13:46:43 -698.074717 7.1831 BFGS: 275 13:46:43 -698.468544 7.1654 BFGS: 276 13:46:44 -698.872758 7.0441 BFGS: 277 13:46:44 -699.285807 6.8199 BFGS: 278 13:46:44 -699.705543 6.6040 BFGS: 279 13:46:44 -700.132964 6.3264 BFGS: 280 13:46:45 -700.564646 5.8870 BFGS: 281 13:46:45 -700.998888 5.6778 BFGS: 282 13:46:45 -701.429943 5.8917 BFGS: 283 13:46:46 -701.870503 6.6516 BFGS: 284 13:46:46 -702.311512 7.8793 BFGS: 285 13:46:46 -702.780874 9.4494 BFGS: 286 13:46:47 -703.376255 10.7049 BFGS: 287 13:46:47 -704.201300 11.3586 BFGS: 288 13:46:47 -704.840965 10.7478 BFGS: 289 13:46:47 -705.593530 10.9983 BFGS: 290 13:46:47 -706.045891 9.8746 BFGS: 291 13:46:48 -706.560853 9.6560 BFGS: 292 13:46:48 -706.963180 8.7149 BFGS: 293 13:46:48 -707.398804 8.1464 BFGS: 294 13:46:48 -707.794453 7.2948 BFGS: 295 13:46:49 -708.235018 6.6884 BFGS: 296 13:46:49 -708.641982 5.8428 BFGS: 297 13:46:49 -709.058713 5.9334 BFGS: 298 13:46:49 -709.485208 5.8852 BFGS: 299 13:46:50 -709.846341 6.1201 BFGS: 300 13:46:50 -710.176599 5.8776 BFGS: 301 13:46:50 -710.450737 6.4390 BFGS: 302 13:46:51 -710.703842 6.9749 BFGS: 303 13:46:51 -711.014377 7.8778 BFGS: 304 13:46:51 -711.265479 8.3587 BFGS: 305 13:46:52 -711.535664 8.7699 BFGS: 306 13:46:52 -711.819129 9.1265 BFGS: 307 13:46:52 -712.126169 9.4161 BFGS: 308 13:46:52 -712.413169 9.6353 BFGS: 309 13:46:53 -712.686801 9.7839 BFGS: 310 13:46:53 -712.952334 9.8810 BFGS: 311 13:46:53 -713.213774 9.9370 BFGS: 312 13:46:54 -713.472429 9.9551 BFGS: 313 13:46:54 -713.732291 9.9460 BFGS: 314 13:46:54 -713.992671 9.8978 BFGS: 315 13:46:54 -714.259533 9.8181 BFGS: 316 13:46:54 -714.531736 9.6938 BFGS: 317 13:46:54 -714.807603 9.5352 BFGS: 318 13:46:55 -715.082692 9.3256 BFGS: 319 13:46:55 -715.360566 9.0880 BFGS: 320 13:46:55 -715.642172 8.7926 BFGS: 321 13:46:56 -715.930646 8.5532 BFGS: 322 13:46:56 -716.226230 8.6684 BFGS: 323 13:46:56 -716.529405 8.8207 BFGS: 324 13:46:56 -716.839128 8.9254 BFGS: 325 13:46:57 -717.155756 9.1021 BFGS: 326 13:46:57 -717.469143 9.1872 BFGS: 327 13:46:57 -717.741795 9.4821 BFGS: 328 13:46:57 -717.942920 9.3034 BFGS: 329 13:46:58 -718.100225 9.7567 BFGS: 330 13:46:58 -718.275258 9.3072 BFGS: 331 13:46:58 -718.408523 9.2914 BFGS: 332 13:46:59 -718.527834 9.2247 BFGS: 333 13:46:59 -718.634601 9.0619 BFGS: 334 13:46:59 -718.745553 8.9730 BFGS: 335 13:46:59 -718.875499 8.9203 BFGS: 336 13:47:00 -719.034738 8.9287 BFGS: 337 13:47:00 -719.188982 9.0064 BFGS: 338 13:47:00 -719.354426 9.1024 BFGS: 339 13:47:00 -719.542626 9.2263 BFGS: 340 13:47:01 -719.780086 9.2790 BFGS: 341 13:47:01 -720.093635 9.2411 BFGS: 342 13:47:01 -720.495261 9.0226 BFGS: 343 13:47:01 -720.951526 8.6530 BFGS: 344 13:47:02 -721.455635 8.2079 BFGS: 345 13:47:02 -721.958311 7.6848 BFGS: 346 13:47:02 -722.453995 7.2856 BFGS: 347 13:47:02 -722.917319 6.8744 BFGS: 348 13:47:02 -723.367104 6.9169 BFGS: 349 13:47:02 -723.786396 6.8331 BFGS: 350 13:47:03 -724.163601 6.6934 BFGS: 351 13:47:03 -724.595373 6.4625 BFGS: 352 13:47:03 -725.039514 7.0715 BFGS: 353 13:47:03 -725.453591 6.2681 BFGS: 354 13:47:03 -725.681781 6.3113 BFGS: 355 13:47:03 -725.825198 6.0559 BFGS: 356 13:47:04 -725.914609 5.5779 BFGS: 357 13:47:04 -725.963352 5.5244 BFGS: 358 13:47:04 -726.010449 5.2700 BFGS: 359 13:47:04 -726.053180 5.0885 BFGS: 360 13:47:05 -726.076821 5.0139 BFGS: 361 13:47:05 -726.103783 4.9938 BFGS: 362 13:47:05 -726.126871 4.9996 BFGS: 363 13:47:05 -726.157498 5.0250 BFGS: 364 13:47:05 -726.192345 4.9966 BFGS: 365 13:47:06 -726.228909 4.8759 BFGS: 366 13:47:06 -726.256340 4.6814 BFGS: 367 13:47:06 -726.273744 4.5280 BFGS: 368 13:47:06 -726.288723 4.4236 BFGS: 369 13:47:07 -726.306000 4.3704 BFGS: 370 13:47:07 -726.323008 4.3932 BFGS: 371 13:47:07 -726.339055 4.4850 BFGS: 372 13:47:08 -726.352158 4.5804 BFGS: 373 13:47:08 -726.364338 4.6398 BFGS: 374 13:47:08 -726.377140 4.6555 BFGS: 375 13:47:08 -726.391059 4.6314 BFGS: 376 13:47:09 -726.408462 4.5707 BFGS: 377 13:47:09 -726.432020 4.4483 BFGS: 378 13:47:09 -726.464760 4.3966 BFGS: 379 13:47:09 -726.503919 4.2368 BFGS: 380 13:47:10 -726.542236 4.3905 BFGS: 381 13:47:10 -726.569216 4.4459 BFGS: 382 13:47:10 -726.589504 4.4511 BFGS: 383 13:47:10 -726.611812 4.4671 BFGS: 384 13:47:11 -726.650390 4.5016 BFGS: 385 13:47:11 -726.710521 4.5254 BFGS: 386 13:47:11 -726.776398 4.4604 BFGS: 387 13:47:12 -726.848854 4.3326 BFGS: 388 13:47:12 -726.931205 4.1157 BFGS: 389 13:47:12 -727.020009 4.1290 BFGS: 390 13:47:13 -727.120206 4.3531 BFGS: 391 13:47:13 -727.193757 4.6159 BFGS: 392 13:47:13 -727.216009 4.8275 BFGS: 393 13:47:13 -727.235037 4.8302 BFGS: 394 13:47:14 -727.244525 4.7516 BFGS: 395 13:47:14 -727.249670 4.7160 BFGS: 396 13:47:14 -727.251756 4.7236 BFGS: 397 13:47:14 -727.253248 4.7690 BFGS: 398 13:47:14 -727.253412 4.7865 BFGS: 399 13:47:15 -727.253553 4.8134 BFGS: 400 13:47:15 -727.253579 4.8176 BFGS: 401 13:47:15 -727.253685 4.8305 BFGS: 402 13:47:15 -727.253790 4.8392 BFGS: 403 13:47:15 -727.254092 4.8543 BFGS: 404 13:47:15 -727.254813 4.8773 BFGS: 405 13:47:15 -727.256692 4.9157 BFGS: 406 13:47:16 -727.261395 4.9754 BFGS: 407 13:47:16 -727.273890 5.0734 BFGS: 408 13:47:16 -727.305562 5.2202 BFGS: 409 13:47:16 -727.385018 5.4188 BFGS: 410 13:47:16 -727.572584 5.6217 BFGS: 411 13:47:16 -727.927159 5.6458 BFGS: 412 13:47:16 -728.608880 5.1011 BFGS: 413 13:47:17 -729.295899 3.7681 BFGS: 414 13:47:17 -729.644219 3.0299 BFGS: 415 13:47:17 -729.871582 2.7379 BFGS: 416 13:47:17 -730.037284 2.3467 BFGS: 417 13:47:17 -730.144314 1.8535 BFGS: 418 13:47:17 -730.178252 1.4845 BFGS: 419 13:47:18 -730.182969 1.4746 BFGS: 420 13:47:18 -730.187682 1.4426 BFGS: 421 13:47:18 -730.188949 1.4333 BFGS: 422 13:47:18 -730.190555 1.4394 BFGS: 423 13:47:18 -730.191183 1.4549 BFGS: 424 13:47:18 -730.192347 1.4977 BFGS: 425 13:47:19 -730.194060 1.5442 BFGS: 426 13:47:19 -730.198379 1.6284 BFGS: 427 13:47:19 -730.207553 1.7280 BFGS: 428 13:47:19 -730.234561 1.8942 BFGS: 429 13:47:19 -730.294583 2.0579 BFGS: 430 13:47:19 -730.419533 2.2111 BFGS: 431 13:47:20 -730.592158 1.8447 BFGS: 432 13:47:20 -730.752476 1.2010 BFGS: 433 13:47:20 -730.825236 0.6571 BFGS: 434 13:47:20 -730.830159 0.6394 BFGS: 435 13:47:20 -730.830592 0.6288 BFGS: 436 13:47:20 -730.830800 0.6203 BFGS: 437 13:47:21 -730.830927 0.6133 BFGS: 438 13:47:21 -730.830992 0.6099 BFGS: 439 13:47:21 -730.831024 0.6090 BFGS: 440 13:47:22 -730.831038 0.6091 BFGS: 441 13:47:22 -730.831045 0.6098 BFGS: 442 13:47:22 -730.831048 0.6102 BFGS: 443 13:47:22 -730.831050 0.6110 BFGS: 444 13:47:23 -730.831050 0.6110 BFGS: 445 13:47:23 -730.831051 0.6110 BFGS: 446 13:47:23 -730.831053 0.6108 BFGS: 447 13:47:23 -730.831058 0.6104 BFGS: 448 13:47:24 -730.831069 0.6097 BFGS: 449 13:47:24 -730.831099 0.6082 BFGS: 450 13:47:24 -730.831176 0.6053 BFGS: 451 13:47:24 -730.831378 0.5996 BFGS: 452 13:47:24 -730.831901 0.5878 BFGS: 453 13:47:25 -730.833236 0.5630 BFGS: 454 13:47:25 -730.836524 0.5101 BFGS: 455 13:47:25 -730.843935 0.4051 BFGS: 456 13:47:26 -730.857382 0.4042 BFGS: 457 13:47:26 -730.872363 0.3568 BFGS: 458 13:47:26 -730.880582 0.1621 BFGS: 459 13:47:26 -730.882127 0.0283 BFGS: 460 13:47:27 -730.882216 0.0048 BFGS: 461 13:47:27 -730.882218 0.0024 BFGS: 462 13:47:27 -730.882218 0.0010 BFGS: 463 13:47:27 -730.882218 0.0002 BFGS: 464 13:47:27 -730.882218 0.0000 BFGS: 465 13:47:28 -730.882218 0.0000 BFGS: 466 13:47:28 -730.882218 0.0000 BFGS: 467 13:47:28 -730.882218 0.0000 BFGS: 468 13:47:28 -730.882218 0.0000 BFGS: 469 13:47:29 -730.882218 0.0000 BFGS: 470 13:47:29 -730.882218 0.0000 BFGS: 471 13:47:29 -730.882218 0.0000 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