element(s): ['Mn', 'O'] AFLOW prototype label: A5B8_mC26_12_ahi_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4947', '0.55864389', '0.95207105', '152.0172', '0.24118357', '0.43613637', '0.15682204', '0.3074951', '0.41095815', '0.82646452', '0.43256942', '0.28472464', '0.27387493', '0.89647021'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.74118357 0.5 ] [0.72068567 0. 0.2845493 ] [0.10346305 0. 0.79596795] [0.6061049 0. 0.77964038] [0.11174557 0.77387493 0.32702093]] spacegroup = 12 cell = [[11.7929, 0, 0], [0, 5.8628, 0], [-2.7139276565451, 0, 4.1720643673174]] ========================================= Step Time Energy fmax BFGS: 0 15:41:41 -135.956189 14.361180 BFGS: 1 15:41:41 -141.551315 7.121655 BFGS: 2 15:41:41 -145.864827 4.417758 BFGS: 3 15:41:41 -149.280179 3.403628 BFGS: 4 15:41:42 -151.437068 3.737971 BFGS: 5 15:41:42 -152.482950 3.819506 BFGS: 6 15:41:42 -153.157886 3.821400 BFGS: 7 15:41:42 -153.701216 3.780716 BFGS: 8 15:41:42 -154.183139 3.713536 BFGS: 9 15:41:42 -154.633997 3.620112 BFGS: 10 15:41:42 -155.069375 3.512838 BFGS: 11 15:41:42 -155.497328 3.393186 BFGS: 12 15:41:42 -155.921943 3.264720 BFGS: 13 15:41:42 -156.345950 3.130078 BFGS: 14 15:41:43 -156.771126 2.988327 BFGS: 15 15:41:43 -157.198827 2.842003 BFGS: 16 15:41:43 -157.630523 2.725951 BFGS: 17 15:41:43 -158.066974 2.698855 BFGS: 18 15:41:43 -158.509846 2.678569 BFGS: 19 15:41:43 -158.960074 2.664597 BFGS: 20 15:41:43 -159.414819 2.659775 BFGS: 21 15:41:43 -159.870570 2.660722 BFGS: 22 15:41:44 -160.328330 2.670123 BFGS: 23 15:41:44 -160.791822 2.685191 BFGS: 24 15:41:44 -161.266525 2.794196 BFGS: 25 15:41:44 -161.760019 2.922057 BFGS: 26 15:41:44 -162.282367 3.052634 BFGS: 27 15:41:44 -162.847123 3.208294 BFGS: 28 15:41:44 -163.478468 3.365038 BFGS: 29 15:41:45 -164.212773 3.605419 BFGS: 30 15:41:45 -165.124414 3.836147 BFGS: 31 15:41:45 -166.346555 4.484811 BFGS: 32 15:41:45 -167.457455 5.733563 BFGS: 33 15:41:45 -169.708179 6.320268 BFGS: 34 15:41:45 -171.450702 6.773858 BFGS: 35 15:41:45 -174.523722 7.771298 BFGS: 36 15:41:45 -177.499695 6.357434 BFGS: 37 15:41:45 -179.093041 6.644541 BFGS: 38 15:41:45 -180.095122 6.472631 BFGS: 39 15:41:45 -181.048980 6.436874 BFGS: 40 15:41:46 -181.972986 6.387264 BFGS: 41 15:41:46 -182.880594 6.377603 BFGS: 42 15:41:46 -183.783680 6.365830 BFGS: 43 15:41:46 -184.683167 6.346660 BFGS: 44 15:41:46 -185.579096 6.324360 BFGS: 45 15:41:46 -186.471911 6.312054 BFGS: 46 15:41:46 -187.359442 6.287271 BFGS: 47 15:41:46 -188.242659 6.261880 BFGS: 48 15:41:46 -189.121609 6.234809 BFGS: 49 15:41:46 -189.996882 6.212565 BFGS: 50 15:41:46 -190.868622 6.197859 BFGS: 51 15:41:46 -191.738754 6.184131 BFGS: 52 15:41:46 -192.606129 7.232092 BFGS: 53 15:41:46 -193.473849 8.453269 BFGS: 54 15:41:46 -194.340926 9.738664 BFGS: 55 15:41:46 -195.207512 11.139779 BFGS: 56 15:41:46 -196.073030 12.646537 BFGS: 57 15:41:46 -196.937838 14.256009 BFGS: 58 15:41:46 -197.800273 15.970286 BFGS: 59 15:41:46 -198.661945 17.792600 BFGS: 60 15:41:46 -199.520740 19.703418 BFGS: 61 15:41:46 -200.377602 21.734304 BFGS: 62 15:41:47 -201.232101 23.848326 BFGS: 63 15:41:47 -202.084397 26.045467 BFGS: 64 15:41:47 -202.934672 28.310519 BFGS: 65 15:41:47 -203.782933 30.631771 BFGS: 66 15:41:47 -204.631039 32.998818 BFGS: 67 15:41:47 -205.480069 35.402064 BFGS: 68 15:41:47 -206.332420 37.835668 BFGS: 69 15:41:47 -207.188947 40.299338 BFGS: 70 15:41:47 -208.051749 42.793427 BFGS: 71 15:41:47 -208.920185 45.329776 BFGS: 72 15:41:47 -209.795773 47.895443 BFGS: 73 15:41:47 -210.678960 50.494601 BFGS: 74 15:41:47 -211.569348 53.130605 BFGS: 75 15:41:47 -212.466596 55.785816 BFGS: 76 15:41:47 -213.372393 58.447019 BFGS: 77 15:41:47 -214.286426 61.102603 BFGS: 78 15:41:47 -215.212438 63.718880 BFGS: 79 15:41:47 -216.152724 66.280372 BFGS: 80 15:41:47 -217.114305 68.747110 BFGS: 81 15:41:47 -218.103621 71.085239 BFGS: 82 15:41:47 -219.128598 73.252177 BFGS: 83 15:41:47 -220.191499 75.223484 BFGS: 84 15:41:47 -221.290045 76.964782 BFGS: 85 15:41:48 -222.413135 78.461626 BFGS: 86 15:41:48 -223.553756 79.695466 BFGS: 87 15:41:48 -224.703568 80.667957 BFGS: 88 15:41:48 -225.859892 81.364319 BFGS: 89 15:41:48 -227.016141 81.813195 BFGS: 90 15:41:48 -228.176965 82.006727 BFGS: 91 15:41:48 -229.336136 81.998151 BFGS: 92 15:41:48 -230.505821 81.753104 BFGS: 93 15:41:48 -231.674022 81.338650 BFGS: 94 15:41:48 -232.865662 80.700907 BFGS: 95 15:41:48 -234.050400 79.905904 BFGS: 96 15:41:48 -235.276357 78.908987 BFGS: 97 15:41:48 -236.496495 77.714525 BFGS: 98 15:41:48 -237.740778 76.422038 BFGS: 99 15:41:48 -238.970297 74.895339 BFGS: 100 15:41:48 -240.203297 73.348909 BFGS: 101 15:41:48 -241.434282 71.567076 BFGS: 102 15:41:48 -242.685282 69.802769 BFGS: 103 15:41:48 -243.959602 67.752666 BFGS: 104 15:41:48 -245.280765 65.729329 BFGS: 105 15:41:49 -246.638099 63.402827 BFGS: 106 15:41:49 -248.039923 61.112915 BFGS: 107 15:41:49 -249.466446 58.561893 BFGS: 108 15:41:49 -250.925534 56.120691 BFGS: 109 15:41:49 -252.400051 53.403872 BFGS: 110 15:41:49 -253.905026 50.964291 BFGS: 111 15:41:49 -255.422930 48.152116 BFGS: 112 15:41:49 -256.986809 45.859449 BFGS: 113 15:41:49 -258.588921 43.008913 BFGS: 114 15:41:49 -260.275017 40.845576 BFGS: 115 15:41:49 -262.070159 38.177384 BFGS: 116 15:41:49 -263.800878 36.126750 BFGS: 117 15:41:49 -265.722138 34.143514 BFGS: 118 15:41:49 -267.563345 32.203316 BFGS: 119 15:41:49 -269.623389 32.428547 BFGS: 120 15:41:49 -271.658572 32.526769 BFGS: 121 15:41:49 -273.869894 32.732882 BFGS: 122 15:41:49 -276.100946 32.418771 BFGS: 123 15:41:49 -278.442980 32.088503 BFGS: 124 15:41:50 -280.803728 31.328465 BFGS: 125 15:41:50 -283.204767 30.484198 BFGS: 126 15:41:50 -285.608359 29.335257 BFGS: 127 15:41:50 -287.976798 28.112054 BFGS: 128 15:41:50 -290.301182 26.879661 BFGS: 129 15:41:50 -292.542705 25.720232 BFGS: 130 15:41:50 -294.707340 24.497663 BFGS: 131 15:41:50 -296.770270 23.159184 BFGS: 132 15:41:50 -298.736873 21.757516 BFGS: 133 15:41:50 -300.552513 20.320141 BFGS: 134 15:41:50 -302.217357 18.886354 BFGS: 135 15:41:50 -303.731006 17.771115 BFGS: 136 15:41:50 -305.091009 16.978419 BFGS: 137 15:41:50 -306.302757 16.314806 BFGS: 138 15:41:50 -307.392847 15.753629 BFGS: 139 15:41:50 -308.405192 15.250435 BFGS: 140 15:41:50 -309.375895 14.776136 BFGS: 141 15:41:51 -310.323129 14.307865 BFGS: 142 15:41:51 -311.253799 13.842183 BFGS: 143 15:41:51 -312.167902 13.379647 BFGS: 144 15:41:51 -313.063838 12.925058 BFGS: 145 15:41:51 -313.939459 12.483581 BFGS: 146 15:41:51 -314.793278 12.058836 BFGS: 147 15:41:51 -315.624204 11.776960 BFGS: 148 15:41:51 -316.430511 11.573562 BFGS: 149 15:41:51 -317.212347 11.371750 BFGS: 150 15:41:51 -317.970247 11.163898 BFGS: 151 15:41:51 -318.703470 10.964156 BFGS: 152 15:41:51 -319.412700 10.759006 BFGS: 153 15:41:51 -320.097658 10.550508 BFGS: 154 15:41:51 -320.758129 10.336138 BFGS: 155 15:41:51 -321.392685 10.116577 BFGS: 156 15:41:51 -321.999481 9.892743 BFGS: 157 15:41:51 -322.575993 9.666720 BFGS: 158 15:41:52 -323.119532 9.440039 BFGS: 159 15:41:52 -323.627350 9.212523 BFGS: 160 15:41:52 -324.099248 8.989924 BFGS: 161 15:41:52 -324.535587 8.777061 BFGS: 162 15:41:52 -324.939180 8.581579 BFGS: 163 15:41:52 -325.312186 8.415814 BFGS: 164 15:41:52 -325.660090 8.284316 BFGS: 165 15:41:52 -325.987785 8.197489 BFGS: 166 15:41:52 -326.300020 8.169985 BFGS: 167 15:41:52 -326.600286 8.189153 BFGS: 168 15:41:52 -326.892417 8.269585 BFGS: 169 15:41:52 -327.178466 8.394844 BFGS: 170 15:41:52 -327.460363 8.565176 BFGS: 171 15:41:52 -327.739167 8.770430 BFGS: 172 15:41:52 -328.015196 9.002000 BFGS: 173 15:41:52 -328.288775 9.252407 BFGS: 174 15:41:52 -328.559674 9.510329 BFGS: 175 15:41:52 -328.827433 9.770634 BFGS: 176 15:41:53 -329.091452 10.026322 BFGS: 177 15:41:53 -329.351024 10.270403 BFGS: 178 15:41:53 -329.605585 10.498061 BFGS: 179 15:41:53 -329.854495 10.706617 BFGS: 180 15:41:53 -330.097439 10.889978 BFGS: 181 15:41:53 -330.334101 11.046913 BFGS: 182 15:41:53 -330.564620 11.173411 BFGS: 183 15:41:53 -330.789348 11.272336 BFGS: 184 15:41:53 -331.008696 11.339656 BFGS: 185 15:41:53 -331.223717 11.375023 BFGS: 186 15:41:53 -331.434260 11.384134 BFGS: 187 15:41:53 -331.641650 11.358744 BFGS: 188 15:41:53 -331.846446 11.306700 BFGS: 189 15:41:53 -332.049411 11.227858 BFGS: 190 15:41:53 -332.251076 11.124903 BFGS: 191 15:41:53 -332.451866 10.998820 BFGS: 192 15:41:54 -332.652051 10.856204 BFGS: 193 15:41:54 -332.851694 10.697496 BFGS: 194 15:41:54 -333.050818 10.525064 BFGS: 195 15:41:54 -333.249450 10.345688 BFGS: 196 15:41:54 -333.447673 10.155613 BFGS: 197 15:41:54 -333.644733 9.955389 BFGS: 198 15:41:54 -333.840583 9.747275 BFGS: 199 15:41:54 -334.035184 9.532589 BFGS: 200 15:41:54 -334.228361 9.312091 BFGS: 201 15:41:54 -334.419847 9.087822 BFGS: 202 15:41:54 -334.609517 8.860632 BFGS: 203 15:41:54 -334.797091 8.631914 BFGS: 204 15:41:54 -334.982432 8.401161 BFGS: 205 15:41:54 -335.165369 8.169730 BFGS: 206 15:41:54 -335.345856 7.938281 BFGS: 207 15:41:54 -335.523147 7.707929 BFGS: 208 15:41:54 -335.697643 7.479945 BFGS: 209 15:41:54 -335.869228 7.254351 BFGS: 210 15:41:55 -336.037530 7.029950 BFGS: 211 15:41:55 -336.202350 6.807551 BFGS: 212 15:41:55 -336.363485 6.597490 BFGS: 213 15:41:55 -336.520861 6.390390 BFGS: 214 15:41:55 -336.674329 6.190924 BFGS: 215 15:41:55 -336.823744 5.999919 BFGS: 216 15:41:55 -336.969012 5.818977 BFGS: 217 15:41:55 -337.110023 5.649210 BFGS: 218 15:41:55 -337.247109 5.491397 BFGS: 219 15:41:55 -337.379654 5.347271 BFGS: 220 15:41:55 -337.507785 5.219531 BFGS: 221 15:41:55 -337.631499 5.108463 BFGS: 222 15:41:55 -337.750936 5.014434 BFGS: 223 15:41:55 -337.866321 4.938013 BFGS: 224 15:41:55 -337.977161 4.878736 BFGS: 225 15:41:55 -338.082277 4.838288 BFGS: 226 15:41:55 -338.182456 4.811910 BFGS: 227 15:41:55 -338.278183 4.799078 BFGS: 228 15:41:55 -338.370260 4.797116 BFGS: 229 15:41:56 -338.459094 4.804034 BFGS: 230 15:41:56 -338.545255 4.816210 BFGS: 231 15:41:56 -338.629107 4.831162 BFGS: 232 15:41:56 -338.711038 4.847132 BFGS: 233 15:41:56 -338.791369 4.861862 BFGS: 234 15:41:56 -338.870351 4.873742 BFGS: 235 15:41:56 -338.948076 4.880474 BFGS: 236 15:41:56 -339.024625 4.882501 BFGS: 237 15:41:56 -339.100404 4.867130 BFGS: 238 15:41:56 -339.174865 4.856256 BFGS: 239 15:41:56 -339.248214 4.836840 BFGS: 240 15:41:56 -339.320237 4.807817 BFGS: 241 15:41:56 -339.390963 4.767731 BFGS: 242 15:41:56 -339.460119 4.716431 BFGS: 243 15:41:56 -339.527588 4.653240 BFGS: 244 15:41:56 -339.593063 4.577335 BFGS: 245 15:41:56 -339.656266 4.488598 BFGS: 246 15:41:56 -339.716913 4.386352 BFGS: 247 15:41:57 -339.774640 4.270488 BFGS: 248 15:41:57 -339.829231 4.139526 BFGS: 249 15:41:57 -339.880177 3.995067 BFGS: 250 15:41:57 -339.927396 3.834917 BFGS: 251 15:41:57 -339.970725 3.708672 BFGS: 252 15:41:57 -340.010079 3.582658 BFGS: 253 15:41:57 -340.045562 3.442818 BFGS: 254 15:41:57 -340.077775 3.287870 BFGS: 255 15:41:57 -340.108048 3.117194 BFGS: 256 15:41:57 -340.139094 2.931164 BFGS: 257 15:41:57 -340.175302 2.736931 BFGS: 258 15:41:57 -340.221615 2.551215 BFGS: 259 15:41:57 -340.281510 2.391290 BFGS: 260 15:41:57 -340.353421 2.276533 BFGS: 261 15:41:57 -340.433637 2.201318 BFGS: 262 15:41:57 -340.519168 2.157658 BFGS: 263 15:41:57 -340.607859 2.136298 BFGS: 264 15:41:57 -340.697999 2.133206 BFGS: 265 15:41:57 -340.787776 2.141134 BFGS: 266 15:41:57 -340.873916 2.154766 BFGS: 267 15:41:57 -340.950209 2.173992 BFGS: 268 15:41:58 -341.018962 2.193243 BFGS: 269 15:41:58 -341.082180 2.212059 BFGS: 270 15:41:58 -341.141391 2.228805 BFGS: 271 15:41:58 -341.197699 2.243228 BFGS: 272 15:41:58 -341.251869 2.254917 BFGS: 273 15:41:58 -341.304430 2.261764 BFGS: 274 15:41:58 -341.355849 2.269009 BFGS: 275 15:41:58 -341.406175 2.273029 BFGS: 276 15:41:58 -341.455565 2.274689 BFGS: 277 15:41:58 -341.504114 2.274237 BFGS: 278 15:41:58 -341.551876 2.272035 BFGS: 279 15:41:58 -341.598882 2.268414 BFGS: 280 15:41:58 -341.645147 2.263743 BFGS: 281 15:41:58 -341.690685 2.258380 BFGS: 282 15:41:58 -341.735509 2.252688 BFGS: 283 15:41:58 -341.779646 2.247015 BFGS: 284 15:41:58 -341.823134 2.241684 BFGS: 285 15:41:58 -341.866039 2.237040 BFGS: 286 15:41:58 -341.908139 2.233140 BFGS: 287 15:41:59 -341.949777 2.230543 BFGS: 288 15:41:59 -341.990915 2.229281 BFGS: 289 15:41:59 -342.031686 2.229653 BFGS: 290 15:41:59 -342.072187 2.231951 BFGS: 291 15:41:59 -342.112477 2.236488 BFGS: 292 15:41:59 -342.152649 2.242306 BFGS: 293 15:41:59 -342.192578 2.250352 BFGS: 294 15:41:59 -342.232495 2.260622 BFGS: 295 15:41:59 -342.272469 2.273144 BFGS: 296 15:41:59 -342.312565 2.287755 BFGS: 297 15:41:59 -342.352850 2.304533 BFGS: 298 15:41:59 -342.393495 2.323404 BFGS: 299 15:41:59 -342.434298 2.343750 BFGS: 300 15:41:59 -342.475522 2.363718 BFGS: 301 15:41:59 -342.517444 2.389650 BFGS: 302 15:41:59 -342.559713 2.417558 BFGS: 303 15:41:59 -342.602543 2.448701 BFGS: 304 15:41:59 -342.645747 2.479190 BFGS: 305 15:41:59 -342.690442 2.509699 BFGS: 306 15:41:59 -342.735674 2.541212 BFGS: 307 15:41:59 -342.781874 2.577811 BFGS: 308 15:42:00 -342.830956 2.648071 BFGS: 309 15:42:00 -342.880121 2.718204 BFGS: 310 15:42:00 -342.929293 2.788069 BFGS: 311 15:42:00 -342.978889 2.857983 BFGS: 312 15:42:00 -343.028390 2.927652 BFGS: 313 15:42:00 -343.077900 3.021298 BFGS: 314 15:42:00 -343.127455 3.116246 BFGS: 315 15:42:00 -343.177028 3.212136 BFGS: 316 15:42:00 -343.226660 3.308337 BFGS: 317 15:42:00 -343.276320 3.405064 BFGS: 318 15:42:00 -343.325963 3.501405 BFGS: 319 15:42:00 -343.375404 3.596986 BFGS: 320 15:42:00 -343.424859 3.692069 BFGS: 321 15:42:00 -343.474266 3.786509 BFGS: 322 15:42:00 -343.523569 3.880547 BFGS: 323 15:42:00 -343.572678 3.973227 BFGS: 324 15:42:00 -343.621584 4.064599 BFGS: 325 15:42:01 -343.670297 4.154488 BFGS: 326 15:42:01 -343.718650 4.242967 BFGS: 327 15:42:01 -343.766641 4.329866 BFGS: 328 15:42:01 -343.814281 4.415092 BFGS: 329 15:42:01 -343.861623 4.498971 BFGS: 330 15:42:01 -343.908393 4.579814 BFGS: 331 15:42:01 -343.954380 4.661125 BFGS: 332 15:42:01 -343.999870 4.738786 BFGS: 333 15:42:01 -344.044699 4.813843 BFGS: 334 15:42:01 -344.088860 4.886502 BFGS: 335 15:42:01 -344.132006 4.957937 BFGS: 336 15:42:01 -344.174421 5.025801 BFGS: 337 15:42:01 -344.215990 5.090843 BFGS: 338 15:42:02 -344.256325 5.154384 BFGS: 339 15:42:02 -344.295877 5.214113 BFGS: 340 15:42:02 -344.334073 5.272240 BFGS: 341 15:42:02 -344.371286 5.326351 BFGS: 342 15:42:02 -344.407104 5.377989 BFGS: 343 15:42:02 -344.441518 5.426131 BFGS: 344 15:42:02 -344.474873 5.467769 BFGS: 345 15:42:02 -344.506697 5.514468 BFGS: 346 15:42:02 -344.537373 5.554776 BFGS: 347 15:42:02 -344.566451 5.590264 BFGS: 348 15:42:02 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7.689406 BFGS: 748 15:42:22 -366.546226 7.701994 BFGS: 749 15:42:22 -366.562633 7.718120 BFGS: 750 15:42:22 -366.579017 7.733717 BFGS: 751 15:42:22 -366.595242 7.749271 BFGS: 752 15:42:22 -366.611397 7.767172 BFGS: 753 15:42:22 -366.627397 7.787583 BFGS: 754 15:42:23 -366.643347 7.807810 BFGS: 755 15:42:23 -366.659138 7.830010 BFGS: 756 15:42:23 -366.674897 7.853179 BFGS: 757 15:42:23 -366.690498 7.877929 BFGS: 758 15:42:23 -366.706048 7.903097 BFGS: 759 15:42:23 -366.721465 7.930958 BFGS: 760 15:42:23 -366.736867 7.957030 BFGS: 761 15:42:23 -366.752143 7.989779 BFGS: 762 15:42:23 -366.767371 8.020289 BFGS: 763 15:42:23 -366.782465 8.055127 BFGS: 764 15:42:23 -366.797580 8.089674 BFGS: 765 15:42:23 -366.812526 8.127407 BFGS: 766 15:42:23 -366.827545 8.164821 BFGS: 767 15:42:23 -366.842404 8.206775 BFGS: 768 15:42:23 -366.857357 8.248049 BFGS: 769 15:42:23 -366.872148 8.294341 BFGS: 770 15:42:23 -366.887068 8.339698 BFGS: 771 15:42:23 -366.901821 8.390610 BFGS: 772 15:42:23 -366.916747 8.440321 BFGS: 773 15:42:23 -366.931503 8.496166 BFGS: 774 15:42:23 -366.946483 8.550551 BFGS: 775 15:42:23 -366.961290 8.611641 BFGS: 776 15:42:23 -366.976391 8.670440 BFGS: 777 15:42:24 -366.991271 8.737234 BFGS: 778 15:42:24 -367.006526 8.801511 BFGS: 779 15:42:24 -367.021601 8.874057 BFGS: 780 15:42:24 -367.037107 8.944471 BFGS: 781 15:42:24 -367.052472 9.022971 BFGS: 782 15:42:24 -367.068316 9.100123 BFGS: 783 15:42:24 -367.084094 9.184106 BFGS: 784 15:42:24 -367.100171 9.268072 BFGS: 785 15:42:24 -367.116336 9.357557 BFGS: 786 15:42:24 -367.132819 9.449596 BFGS: 787 15:42:24 -367.149317 9.536041 BFGS: 788 15:42:24 -367.166215 9.631096 BFGS: 789 15:42:24 -367.183447 9.727196 BFGS: 790 15:42:24 -367.201099 9.829668 BFGS: 791 15:42:24 -367.219187 9.931551 BFGS: 792 15:42:24 -367.237768 10.040386 BFGS: 793 15:42:24 -367.256904 10.147206 BFGS: 794 15:42:24 -367.276619 10.261493 BFGS: 795 15:42:24 -367.297015 10.372414 BFGS: 796 15:42:24 -367.318084 10.491056 BFGS: 797 15:42:24 -367.339960 10.604926 BFGS: 798 15:42:24 -367.362595 10.726499 BFGS: 799 15:42:24 -367.386146 10.841725 BFGS: 800 15:42:25 -367.410518 10.964391 BFGS: 801 15:42:25 -367.435876 11.079390 BFGS: 802 15:42:25 -367.462034 11.199899 BFGS: 803 15:42:25 -367.489195 11.311063 BFGS: 804 15:42:25 -367.517124 11.428246 BFGS: 805 15:42:25 -367.545952 11.533470 BFGS: 806 15:42:25 -367.575376 11.644235 BFGS: 807 15:42:25 -367.605471 11.739322 BFGS: 808 15:42:25 -367.635888 11.840849 BFGS: 809 15:42:25 -367.666727 11.925708 BFGS: 810 15:42:25 -367.697520 12.016278 BFGS: 811 15:42:25 -367.728376 12.088961 BFGS: 812 15:42:25 -367.758840 12.168336 BFGS: 813 15:42:25 -367.789130 12.228413 BFGS: 814 15:42:25 -367.818710 12.296417 BFGS: 815 15:42:25 -367.847757 12.345694 BFGS: 816 15:42:25 -367.875936 12.403150 BFGS: 817 15:42:25 -367.903438 12.443647 BFGS: 818 15:42:25 -367.930032 12.492395 BFGS: 819 15:42:25 -367.955901 12.526396 BFGS: 820 15:42:25 -367.980905 12.568267 BFGS: 821 15:42:25 -368.005209 12.597795 BFGS: 822 15:42:25 -368.028739 12.634413 BFGS: 823 15:42:26 -368.051634 12.661028 BFGS: 824 15:42:26 -368.073865 12.693721 BFGS: 825 15:42:26 -368.095543 12.718510 BFGS: 826 15:42:26 -368.116665 12.748308 BFGS: 827 15:42:26 -368.137318 12.771313 BFGS: 828 15:42:26 -368.157541 12.799623 BFGS: 829 15:42:26 -368.177352 12.822567 BFGS: 830 15:42:26 -368.196789 12.848908 BFGS: 831 15:42:26 -368.215912 12.870812 BFGS: 832 15:42:26 -368.234602 12.896451 BFGS: 833 15:42:26 -368.253154 12.919355 BFGS: 834 15:42:26 -368.271526 12.946335 BFGS: 835 15:42:26 -368.289631 12.968898 BFGS: 836 15:42:26 -368.307519 12.991901 BFGS: 837 15:42:26 -368.325266 13.014559 BFGS: 838 15:42:26 -368.342848 13.036631 BFGS: 839 15:42:26 -368.360313 13.058973 BFGS: 840 15:42:26 -368.377658 13.079846 BFGS: 841 15:42:26 -368.394865 13.102179 BFGS: 842 15:42:26 -368.412018 13.122621 BFGS: 843 15:42:26 -368.429101 13.144375 BFGS: 844 15:42:26 -368.446128 13.164516 BFGS: 845 15:42:27 -368.463114 13.185747 BFGS: 846 15:42:27 -368.480075 13.205852 BFGS: 847 15:42:27 -368.497012 13.226453 BFGS: 848 15:42:27 -368.513940 13.246188 BFGS: 849 15:42:27 -368.530864 13.266168 BFGS: 850 15:42:27 -368.547795 13.285429 BFGS: 851 15:42:27 -368.564747 13.302739 BFGS: 852 15:42:27 -368.581887 13.325033 BFGS: 853 15:42:27 -368.599339 13.341669 BFGS: 854 15:42:27 -368.616634 13.363252 BFGS: 855 15:42:27 -368.634064 13.379911 BFGS: 856 15:42:27 -368.651443 13.398121 BFGS: 857 15:42:27 -368.668844 13.414367 BFGS: 858 15:42:27 -368.686168 13.428669 BFGS: 859 15:42:27 -368.703142 13.423281 BFGS: 860 15:42:27 -368.721224 13.458445 BFGS: 861 15:42:27 -368.739103 13.485101 BFGS: 862 15:42:27 -368.756713 13.500378 BFGS: 863 15:42:27 -368.774488 13.525058 BFGS: 864 15:42:27 -368.792135 13.538092 BFGS: 865 15:42:27 -368.810601 13.600469 BFGS: 866 15:42:27 -368.828659 13.630559 BFGS: 867 15:42:27 -368.846782 13.649960 BFGS: 868 15:42:28 -368.864965 13.667537 BFGS: 869 15:42:28 -368.882797 13.688755 BFGS: 870 15:42:28 -368.901135 13.706437 BFGS: 871 15:42:28 -368.919665 13.722231 BFGS: 872 15:42:28 -368.936818 13.760178 BFGS: 873 15:42:28 -368.955506 13.778589 BFGS: 874 15:42:28 -368.974391 13.795423 BFGS: 875 15:42:28 -368.993088 13.809102 BFGS: 876 15:42:28 -369.011869 13.822837 BFGS: 877 15:42:28 -369.030684 13.835785 BFGS: 878 15:42:28 -369.049532 13.848519 BFGS: 879 15:42:28 -369.068418 13.860821 BFGS: 880 15:42:28 -369.087347 13.872737 BFGS: 881 15:42:28 -369.106324 13.884234 BFGS: 882 15:42:28 -369.125354 13.895307 BFGS: 883 15:42:28 -369.144440 13.905944 BFGS: 884 15:42:28 -369.163589 13.916132 BFGS: 885 15:42:28 -369.182783 13.926528 BFGS: 886 15:42:28 -369.202059 13.935713 BFGS: 887 15:42:28 -369.221411 13.944304 BFGS: 888 15:42:28 -369.240905 13.952249 BFGS: 889 15:42:28 -369.260421 13.960884 BFGS: 890 15:42:29 -369.280000 13.967969 BFGS: 891 15:42:29 -369.299651 13.974823 BFGS: 892 15:42:29 -369.319283 13.980180 BFGS: 893 15:42:29 -369.339019 13.985260 BFGS: 894 15:42:29 -369.358849 13.990140 BFGS: 895 15:42:29 -369.378755 13.994606 BFGS: 896 15:42:29 -369.398773 13.998401 BFGS: 897 15:42:29 -369.418773 14.001481 BFGS: 898 15:42:29 -369.438896 14.002582 BFGS: 899 15:42:29 -369.458986 14.004790 BFGS: 900 15:42:29 -369.479220 14.005168 BFGS: 901 15:42:29 -369.499531 14.005861 BFGS: 902 15:42:29 -369.519918 14.005628 BFGS: 903 15:42:29 -369.540272 14.004235 BFGS: 904 15:42:29 -369.560825 14.001714 BFGS: 905 15:42:29 -369.580963 13.996975 BFGS: 906 15:42:29 -369.601272 13.993627 BFGS: 907 15:42:29 -369.621763 13.989337 BFGS: 908 15:42:29 -369.642338 13.985138 BFGS: 909 15:42:29 -369.662991 13.979992 BFGS: 910 15:42:29 -369.683693 13.974238 BFGS: 911 15:42:29 -369.704436 13.967476 BFGS: 912 15:42:30 -369.725207 13.959826 BFGS: 913 15:42:30 -369.745996 13.951157 BFGS: 914 15:42:30 -369.766802 13.941818 BFGS: 915 15:42:30 -369.787620 13.931946 BFGS: 916 15:42:30 -369.808426 13.919867 BFGS: 917 15:42:30 -369.829213 13.907072 BFGS: 918 15:42:30 -369.849973 13.893126 BFGS: 919 15:42:30 -369.870699 13.878132 BFGS: 920 15:42:30 -369.891381 13.862017 BFGS: 921 15:42:30 -369.912011 13.844782 BFGS: 922 15:42:30 -369.932593 13.826403 BFGS: 923 15:42:30 -369.953062 13.808141 BFGS: 924 15:42:30 -369.973488 13.787207 BFGS: 925 15:42:30 -369.993825 13.765293 BFGS: 926 15:42:30 -370.014066 13.742097 BFGS: 927 15:42:30 -370.034201 13.717722 BFGS: 928 15:42:30 -370.054218 13.692100 BFGS: 929 15:42:30 -370.074109 13.665243 BFGS: 930 15:42:30 -370.093864 13.637124 BFGS: 931 15:42:30 -370.113472 13.607739 BFGS: 932 15:42:30 -370.132931 13.577075 BFGS: 933 15:42:30 -370.152229 13.547725 BFGS: 934 15:42:31 -370.171360 13.513782 BFGS: 935 15:42:31 -370.190298 13.479338 BFGS: 936 15:42:31 -370.209043 13.443363 BFGS: 937 15:42:31 -370.227583 13.406224 BFGS: 938 15:42:31 -370.245927 13.367738 BFGS: 939 15:42:31 -370.264080 13.328818 BFGS: 940 15:42:31 -370.281980 13.287724 BFGS: 941 15:42:31 -370.299638 13.245270 BFGS: 942 15:42:31 -370.317048 13.201572 BFGS: 943 15:42:31 -370.334204 13.156607 BFGS: 944 15:42:31 -370.351208 13.111149 BFGS: 945 15:42:31 -370.367874 13.063506 BFGS: 946 15:42:31 -370.384267 13.014804 BFGS: 947 15:42:31 -370.400365 12.964916 BFGS: 948 15:42:31 -370.416467 12.914091 BFGS: 949 15:42:31 -370.432081 12.862132 BFGS: 950 15:42:31 -370.447350 12.808206 BFGS: 951 15:42:31 -370.462286 12.753563 BFGS: 952 15:42:31 -370.476899 12.697645 BFGS: 953 15:42:31 -370.491189 12.640885 BFGS: 954 15:42:31 -370.505155 12.583143 BFGS: 955 15:42:31 -370.518796 12.524585 BFGS: 956 15:42:32 -370.532111 12.465208 BFGS: 957 15:42:32 -370.545097 12.405096 BFGS: 958 15:42:32 -370.557754 12.344286 BFGS: 959 15:42:32 -370.570081 12.282843 BFGS: 960 15:42:32 -370.582076 12.220817 BFGS: 961 15:42:32 -370.593740 12.158271 BFGS: 962 15:42:32 -370.605072 12.095264 BFGS: 963 15:42:32 -370.616072 12.031860 BFGS: 964 15:42:32 -370.626743 11.968649 BFGS: 965 15:42:32 -370.637106 11.904758 BFGS: 966 15:42:32 -370.647085 11.840875 BFGS: 967 15:42:32 -370.656777 11.775132 BFGS: 968 15:42:32 -370.666143 11.710977 BFGS: 969 15:42:32 -370.675218 11.646356 BFGS: 970 15:42:32 -370.683868 11.580341 BFGS: 971 15:42:32 -370.692246 11.516172 BFGS: 972 15:42:32 -370.700322 11.452606 BFGS: 973 15:42:32 -370.708089 11.389271 BFGS: 974 15:42:32 -370.715547 11.326496 BFGS: 975 15:42:32 -370.722695 11.264311 BFGS: 976 15:42:32 -370.729538 11.202868 BFGS: 977 15:42:33 -370.736078 11.142288 BFGS: 978 15:42:33 -370.742318 11.082714 BFGS: 979 15:42:33 -370.748269 11.024304 BFGS: 980 15:42:33 -370.753831 10.969247 BFGS: 981 15:42:33 -370.759182 10.913258 BFGS: 982 15:42:33 -370.764261 10.861207 BFGS: 983 15:42:33 -370.769059 10.809672 BFGS: 984 15:42:33 -370.773589 10.761198 BFGS: 985 15:42:33 -370.777851 10.714788 BFGS: 986 15:42:33 -370.781857 10.671754 BFGS: 987 15:42:33 -370.785639 10.632064 BFGS: 988 15:42:33 -370.789017 10.585362 BFGS: 989 15:42:33 -370.792248 10.555732 BFGS: 990 15:42:33 -370.795310 10.526850 BFGS: 991 15:42:33 -370.798091 10.507479 BFGS: 992 15:42:33 -370.800863 10.499886 BFGS: 993 15:42:33 -370.803637 10.515220 BFGS: 994 15:42:33 -370.806490 10.570559 BFGS: 995 15:42:33 -370.809162 10.659713 BFGS: 996 15:42:33 -370.812643 10.907262 BFGS: 997 15:42:33 -370.814248 10.932300 BFGS: 998 15:42:34 -370.815477 10.954785 BFGS: 999 15:42:34 -370.816065 10.970965 BFGS: 1000 15:42:34 -370.816350 10.970466 BFGS: 1001 15:42:34 -370.816693 10.952216 BFGS: 1002 15:42:34 -370.816915 10.928150 BFGS: 1003 15:42:34 -370.817069 10.892284 BFGS: 1004 15:42:34 -370.817124 10.882955 BFGS: 1005 15:42:34 -370.817153 10.873121 BFGS: 1006 15:42:34 -370.817165 10.870945 BFGS: 1007 15:42:34 -370.817163 10.866236 BFGS: 1008 15:42:34 -370.817183 10.867491 BFGS: 1009 15:42:34 -370.817188 10.867711 BFGS: 1010 15:42:34 -370.817216 10.871209 BFGS: 1011 15:42:34 -370.817240 10.875967 BFGS: 1012 15:42:34 -370.817281 10.888072 BFGS: 1013 15:42:34 -370.817331 10.896654 BFGS: 1014 15:42:34 -370.817534 10.926054 BFGS: 1015 15:42:34 -370.817775 10.947323 BFGS: 1016 15:42:34 -370.818387 10.977344 BFGS: 1017 15:42:34 -370.819983 11.022519 BFGS: 1018 15:42:34 -370.823656 11.077325 BFGS: 1019 15:42:34 -370.832421 11.137654 BFGS: 1020 15:42:35 -370.852365 11.179130 BFGS: 1021 15:42:35 -370.883489 11.162112 BFGS: 1022 15:42:35 -370.913713 11.117955 BFGS: 1023 15:42:35 -370.947226 11.062548 BFGS: 1024 15:42:35 -370.984936 11.001627 BFGS: 1025 15:42:35 -371.027118 10.937455 BFGS: 1026 15:42:35 -371.075741 10.863622 BFGS: 1027 15:42:35 -371.126050 10.804111 BFGS: 1028 15:42:35 -371.181003 10.737440 BFGS: 1029 15:42:35 -371.239933 10.668495 BFGS: 1030 15:42:35 -371.301570 10.597953 BFGS: 1031 15:42:35 -371.367655 10.525047 BFGS: 1032 15:42:35 -371.437537 10.449771 BFGS: 1033 15:42:35 -371.510950 10.372433 BFGS: 1034 15:42:35 -371.587751 10.292885 BFGS: 1035 15:42:35 -371.667836 10.210994 BFGS: 1036 15:42:35 -371.751121 10.126584 BFGS: 1037 15:42:35 -371.837536 10.039479 BFGS: 1038 15:42:35 -371.927025 9.949495 BFGS: 1039 15:42:35 -372.019541 9.856443 BFGS: 1040 15:42:35 -372.115066 9.760127 BFGS: 1041 15:42:36 -372.212605 9.663427 BFGS: 1042 15:42:36 -372.313979 9.559698 BFGS: 1043 15:42:36 -372.418225 9.452444 BFGS: 1044 15:42:36 -372.525429 9.340937 BFGS: 1045 15:42:36 -372.635543 9.225072 BFGS: 1046 15:42:36 -372.748584 9.104637 BFGS: 1047 15:42:36 -372.865024 8.979013 BFGS: 1048 15:42:36 -372.984050 8.848255 BFGS: 1049 15:42:36 -373.105469 8.713958 BFGS: 1050 15:42:36 -373.230640 8.571369 BFGS: 1051 15:42:36 -373.358550 8.422826 BFGS: 1052 15:42:36 -373.489494 8.267377 BFGS: 1053 15:42:36 -373.623473 8.104709 BFGS: 1054 15:42:36 -373.760576 7.934206 BFGS: 1055 15:42:36 -373.900836 7.755306 BFGS: 1056 15:42:36 -374.044318 7.567312 BFGS: 1057 15:42:36 -374.191080 7.369760 BFGS: 1058 15:42:36 -374.341437 7.161644 BFGS: 1059 15:42:36 -374.495095 6.940946 BFGS: 1060 15:42:36 -374.652006 6.708310 BFGS: 1061 15:42:36 -374.813439 6.460929 BFGS: 1062 15:42:37 -374.977931 6.197036 BFGS: 1063 15:42:37 -375.146130 5.915125 BFGS: 1064 15:42:37 -375.317846 5.613314 BFGS: 1065 15:42:37 -375.491324 5.295176 BFGS: 1066 15:42:37 -375.670770 4.941242 BFGS: 1067 15:42:37 -375.851472 4.565506 BFGS: 1068 15:42:37 -376.039475 4.143367 BFGS: 1069 15:42:37 -376.229559 3.673895 BFGS: 1070 15:42:37 -376.422898 3.143133 BFGS: 1071 15:42:37 -376.616089 2.684447 BFGS: 1072 15:42:37 -376.810604 2.287232 BFGS: 1073 15:42:37 -376.995656 1.741866 BFGS: 1074 15:42:37 -377.122296 1.194518 BFGS: 1075 15:42:37 -377.131452 1.169026 BFGS: 1076 15:42:37 -377.144930 0.993069 BFGS: 1077 15:42:37 -377.153955 0.889385 BFGS: 1078 15:42:37 -377.163908 0.712971 BFGS: 1079 15:42:37 -377.171023 0.529369 BFGS: 1080 15:42:37 -377.176565 0.280324 BFGS: 1081 15:42:37 -377.178485 0.052957 BFGS: 1082 15:42:37 -377.178525 0.027737 BFGS: 1083 15:42:37 -377.178550 0.012353 BFGS: 1084 15:42:38 -377.178551 0.008914 BFGS: 1085 15:42:38 -377.178552 0.001794 BFGS: 1086 15:42:38 -377.178552 0.000688 BFGS: 1087 15:42:38 -377.178552 0.000287 BFGS: 1088 15:42:38 -377.178552 0.000114 BFGS: 1089 15:42:38 -377.178552 0.000089 BFGS: 1090 15:42:38 -377.178552 0.000037 BFGS: 1091 15:42:38 -377.178552 0.000009 BFGS: 1092 15:42:38 -377.178552 0.000001 BFGS: 1093 15:42:38 -377.178552 0.000001 BFGS: 1094 15:42:38 -377.178552 0.000000 BFGS: 1095 15:42:38 -377.178552 0.000000 BFGS: 1096 15:42:38 -377.178552 0.000000 BFGS: 1097 15:42:38 -377.178552 0.000000 BFGS: 1098 15:42:38 -377.178552 0.000000 BFGS: 1099 15:42:38 -377.178552 0.000000 Minimization converged after 1099 steps. Maximum force component: 9.904054002184706e-09 eV/Angstrom Maximum stress component: 3.5628418005467084e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [9.13329260e-16 7.52214384e-01 5.00000000e-01] [5.00000000e-01 2.52214384e-01 5.00000000e-01] [9.08894852e-16 2.47785616e-01 5.00000000e-01] [5.00000000e-01 7.47785616e-01 5.00000000e-01] [6.90714911e-01 3.99083994e-32 2.41888856e-02] [3.09285089e-01 5.53146555e-32 9.75811114e-01] [1.90714911e-01 5.00000000e-01 2.41888856e-02] [8.09285089e-01 5.00000000e-01 9.75811114e-01] [2.10208679e-01 2.29297574e-32 4.73194021e-01] [7.89791321e-01 8.43361060e-32 5.26805979e-01] [7.10208679e-01 5.00000000e-01 4.73194021e-01] [2.89791321e-01 5.00000000e-01 5.26805979e-01] [5.98885615e-01 3.73415578e-32 3.04588268e-01] [4.01114385e-01 4.89418074e-34 6.95411732e-01] [9.88856153e-02 5.00000000e-01 3.04588268e-01] [9.01114385e-01 5.00000000e-01 6.95411732e-01] [2.00740602e-01 7.41079399e-01 3.52179237e-01] [7.99259398e-01 7.41079399e-01 6.47820763e-01] [7.00740602e-01 2.41079399e-01 3.52179237e-01] [2.99259398e-01 2.41079399e-01 6.47820763e-01] [7.99259398e-01 2.58920601e-01 6.47820763e-01] [2.00740602e-01 2.58920601e-01 3.52179237e-01] [2.99259398e-01 7.58920601e-01 6.47820763e-01] [7.00740602e-01 7.58920601e-01 3.52179237e-01]] cellpar = Cell([[7.040548865217491, 3.8711399898645436e-17, -3.2772406423260203], [-6.189311805604492e-17, 4.623792629826975, 2.2507811403411784e-17], [-0.7260768537042067, -4.480629084805004e-18, 5.123089703611278]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.56540890e-26 -4.15769919e-09 -2.02389503e-26] [ 5.56540890e-26 -4.15769919e-09 -2.02389503e-26] [-5.56540890e-26 4.15769919e-09 2.02389503e-26] [-5.56540890e-26 4.15769919e-09 2.02389503e-26] [-6.78313462e-10 -3.71430161e-27 1.65811502e-10] [ 6.78313462e-10 3.71430161e-27 -1.65811502e-10] [-6.78313462e-10 -3.71430161e-27 1.65811502e-10] [ 6.78313462e-10 3.71430161e-27 -1.65811502e-10] [-9.10349570e-09 -4.90408353e-26 -5.69090658e-09] [ 9.10349570e-09 4.90408353e-26 5.69090658e-09] [-9.10349570e-09 -4.90408353e-26 -5.69090658e-09] [ 9.10349570e-09 4.90408353e-26 5.69090658e-09] [-9.90405400e-09 -5.36192807e-26 -3.58709517e-09] [ 9.90405400e-09 5.36302233e-26 3.58709517e-09] [-9.90405400e-09 -5.36192807e-26 -3.58709517e-09] [ 9.90405400e-09 5.36192807e-26 3.58709517e-09] [ 2.31955843e-10 -3.25821138e-09 -1.28174123e-09] [-2.31955843e-10 -3.25821138e-09 1.28174123e-09] [ 2.31955843e-10 -3.25821138e-09 -1.28174123e-09] [-2.31955843e-10 -3.25821138e-09 1.28174123e-09] [-2.31955843e-10 3.25821138e-09 1.28174123e-09] [ 2.31955843e-10 3.25821138e-09 -1.28174123e-09] [-2.31955843e-10 3.25821138e-09 1.28174123e-09] [ 2.31955843e-10 3.25821138e-09 -1.28174123e-09]] stress = [-3.02402928e-10 3.56284180e-10 2.96793756e-10 -3.27372872e-27 -8.44690067e-11 -5.60082831e-27] energy per atom = -14.506867400578313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0