element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_e_g Parameter names: ['a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9501', '0.60263894', '0.15454126', '0.37577381'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.60263894 0. 0.5 ] [0. 0.15454126 0.37577381]] spacegroup = 204 cell = [[8.9501, 0, 0], [0, 8.9501, 0], [0, 0, 8.9501]] ========================================= Step Time Energy fmax BFGS: 0 13:07:53 14.291890 174.746203 BFGS: 1 13:07:53 -165.881739 62.717252 BFGS: 2 13:07:53 -189.573044 61.135015 BFGS: 3 13:07:53 -233.779124 33.227646 BFGS: 4 13:07:53 -248.477527 17.958578 BFGS: 5 13:07:53 -246.212269 34.720481 BFGS: 6 13:07:53 -250.849250 7.683309 BFGS: 7 13:07:53 -251.416706 3.238086 BFGS: 8 13:07:53 -251.533452 0.880846 BFGS: 9 13:07:53 -251.555473 0.502452 BFGS: 10 13:07:53 -251.655275 0.747149 BFGS: 11 13:07:53 -251.744232 0.887844 BFGS: 12 13:07:53 -251.835381 0.987485 BFGS: 13 13:07:53 -251.929649 1.066802 BFGS: 14 13:07:54 -252.026591 1.134889 BFGS: 15 13:07:54 -252.125605 1.264259 BFGS: 16 13:07:54 -252.226096 1.386757 BFGS: 17 13:07:54 -252.327452 1.505193 BFGS: 18 13:07:54 -252.428970 1.622978 BFGS: 19 13:07:54 -252.518476 1.783453 BFGS: 20 13:07:54 -252.589301 3.613560 BFGS: 21 13:07:54 -252.793875 3.369139 BFGS: 22 13:07:54 -252.986135 3.201210 BFGS: 23 13:07:54 -253.201195 2.837581 BFGS: 24 13:07:54 -253.436968 2.683302 BFGS: 25 13:07:54 -253.648176 2.048825 BFGS: 26 13:07:54 -253.850542 1.556361 BFGS: 27 13:07:54 -254.038117 1.385116 BFGS: 28 13:07:54 -254.227841 1.238908 BFGS: 29 13:07:54 -254.420411 1.201425 BFGS: 30 13:07:54 -254.616010 1.277808 BFGS: 31 13:07:54 -254.814715 1.356469 BFGS: 32 13:07:54 -255.016562 1.437372 BFGS: 33 13:07:54 -255.221570 1.520550 BFGS: 34 13:07:54 -255.429752 1.606077 BFGS: 35 13:07:54 -255.641117 1.694045 BFGS: 36 13:07:55 -255.855677 1.784559 BFGS: 37 13:07:55 -256.073693 1.877737 BFGS: 38 13:07:55 -256.296144 1.973524 BFGS: 39 13:07:55 -256.522036 2.072499 BFGS: 40 13:07:55 -256.751269 2.174556 BFGS: 41 13:07:55 -256.983816 2.279814 BFGS: 42 13:07:55 -257.219675 2.388443 BFGS: 43 13:07:55 -257.458859 2.500626 BFGS: 44 13:07:55 -257.701386 2.616558 BFGS: 45 13:07:55 -257.947278 2.736443 BFGS: 46 13:07:55 -258.196560 2.860499 BFGS: 47 13:07:55 -258.449260 2.988960 BFGS: 48 13:07:55 -258.705412 3.122080 BFGS: 49 13:07:55 -258.965050 3.260132 BFGS: 50 13:07:55 -259.228216 3.403412 BFGS: 51 13:07:55 -259.494957 3.552242 BFGS: 52 13:07:55 -259.765325 3.706974 BFGS: 53 13:07:55 -260.039381 3.867994 BFGS: 54 13:07:55 -260.318792 4.043301 BFGS: 55 13:07:55 -260.606726 4.221667 BFGS: 56 13:07:55 -260.898321 4.407351 BFGS: 57 13:07:55 -261.193858 4.601040 BFGS: 58 13:07:55 -261.493568 4.803491 BFGS: 59 13:07:56 -261.797669 5.015524 BFGS: 60 13:07:56 -262.106395 5.238034 BFGS: 61 13:07:56 -262.420014 5.472012 BFGS: 62 13:07:56 -262.738841 5.718572 BFGS: 63 13:07:56 -263.063265 5.978979 BFGS: 64 13:07:56 -263.393767 6.254692 BFGS: 65 13:07:56 -263.730952 6.547409 BFGS: 66 13:07:56 -264.075594 6.859124 BFGS: 67 13:07:56 -264.428692 7.192212 BFGS: 68 13:07:56 -264.791561 7.549529 BFGS: 69 13:07:56 -265.165961 7.934550 BFGS: 70 13:07:56 -265.554295 8.351564 BFGS: 71 13:07:56 -265.959923 8.805937 BFGS: 72 13:07:56 -266.387684 9.304471 BFGS: 73 13:07:57 -266.844782 9.855904 BFGS: 74 13:07:57 -267.342376 10.471551 BFGS: 75 13:07:57 -267.898566 11.165982 BFGS: 76 13:07:57 -268.544267 11.957236 BFGS: 77 13:07:57 -269.335064 12.864727 BFGS: 78 13:07:57 -270.378906 13.917558 BFGS: 79 13:07:57 -271.873799 15.046471 BFGS: 80 13:07:57 -274.163232 16.202482 BFGS: 81 13:07:57 -277.802210 17.219652 BFGS: 82 13:07:57 -283.663305 17.932591 BFGS: 83 13:07:57 -293.042194 18.237112 BFGS: 84 13:07:57 -307.461910 18.021180 BFGS: 85 13:07:58 -323.875985 16.392474 BFGS: 86 13:07:58 -336.675099 11.042804 BFGS: 87 13:07:58 -338.522166 9.947973 BFGS: 88 13:07:58 -339.002609 9.611713 BFGS: 89 13:07:58 -339.506333 9.126036 BFGS: 90 13:07:58 -340.016900 8.533691 BFGS: 91 13:07:58 -340.525324 7.869477 BFGS: 92 13:07:58 -341.023585 7.146766 BFGS: 93 13:07:58 -341.504233 6.373573 BFGS: 94 13:07:58 -341.959438 5.555106 BFGS: 95 13:07:58 -342.380740 4.696623 BFGS: 96 13:07:58 -342.759024 3.804840 BFGS: 97 13:07:58 -343.084745 2.889115 BFGS: 98 13:07:58 -343.350160 1.991390 BFGS: 99 13:07:58 -343.545988 1.173334 BFGS: 100 13:07:59 -343.665724 1.436266 BFGS: 101 13:07:59 -343.714500 1.715049 BFGS: 102 13:07:59 -343.730255 1.768570 BFGS: 103 13:07:59 -343.842450 1.999267 BFGS: 104 13:07:59 -343.961168 2.180306 BFGS: 105 13:07:59 -344.084089 2.334894 BFGS: 106 13:07:59 -344.209357 2.475821 BFGS: 107 13:07:59 -344.311609 2.685990 BFGS: 108 13:07:59 -344.606010 2.251194 BFGS: 109 13:07:59 -344.840678 2.010096 BFGS: 110 13:07:59 -345.072861 1.909465 BFGS: 111 13:07:59 -345.300814 1.804639 BFGS: 112 13:07:59 -345.523924 1.695518 BFGS: 113 13:07:59 -345.741594 1.581894 BFGS: 114 13:07:59 -345.953202 1.463560 BFGS: 115 13:07:59 -346.158083 1.340310 BFGS: 116 13:08:00 -346.355527 1.211941 BFGS: 117 13:08:00 -346.544782 1.230160 BFGS: 118 13:08:00 -346.725405 1.372800 BFGS: 119 13:08:00 -346.897136 1.525720 BFGS: 120 13:08:00 -347.058372 1.676512 BFGS: 121 13:08:00 -347.208456 1.827843 BFGS: 122 13:08:00 -347.347949 2.106571 BFGS: 123 13:08:00 -347.474772 2.499266 BFGS: 124 13:08:00 -347.588624 2.899014 BFGS: 125 13:08:00 -347.690087 3.308778 BFGS: 126 13:08:00 -347.779062 3.726026 BFGS: 127 13:08:00 -347.856732 4.145184 BFGS: 128 13:08:00 -347.925039 4.561941 BFGS: 129 13:08:00 -347.986131 4.972498 BFGS: 130 13:08:00 -348.041703 5.374766 BFGS: 131 13:08:01 -348.092732 5.768524 BFGS: 132 13:08:01 -348.139709 6.154579 BFGS: 133 13:08:01 -348.183799 6.542950 BFGS: 134 13:08:01 -348.223443 6.917688 BFGS: 135 13:08:01 -348.260391 7.290501 BFGS: 136 13:08:01 -348.294035 7.659222 BFGS: 137 13:08:01 -348.324230 8.024668 BFGS: 138 13:08:01 -348.350911 8.387516 BFGS: 139 13:08:01 -348.374025 8.748345 BFGS: 140 13:08:01 -348.393556 9.112914 BFGS: 141 13:08:01 -348.409411 9.471494 BFGS: 142 13:08:01 -348.421843 9.829669 BFGS: 143 13:08:01 -348.430171 10.187486 BFGS: 144 13:08:01 -348.433453 10.370103 BFGS: 145 13:08:01 -348.434668 10.563494 BFGS: 146 13:08:01 -348.434728 10.565065 BFGS: 147 13:08:01 -348.450972 10.837855 BFGS: 148 13:08:01 -348.475271 11.078946 BFGS: 149 13:08:01 -348.522811 11.350442 BFGS: 150 13:08:01 -348.593971 11.604990 BFGS: 151 13:08:02 -348.658751 11.868214 BFGS: 152 13:08:02 -348.750460 12.097840 BFGS: 153 13:08:02 -348.860761 12.305958 BFGS: 154 13:08:02 -348.985133 12.500136 BFGS: 155 13:08:02 -349.122462 12.692195 BFGS: 156 13:08:02 -349.273520 12.858752 BFGS: 157 13:08:02 -349.465229 12.966269 BFGS: 158 13:08:02 -349.756842 12.724161 BFGS: 159 13:08:02 -350.562749 12.336104 BFGS: 160 13:08:02 -351.349287 11.897871 BFGS: 161 13:08:02 -352.134218 11.451347 BFGS: 162 13:08:02 -352.913642 11.006283 BFGS: 163 13:08:02 -353.683608 10.568726 BFGS: 164 13:08:02 -354.441573 10.142399 BFGS: 165 13:08:02 -355.186316 9.729463 BFGS: 166 13:08:02 -355.917591 9.331026 BFGS: 167 13:08:02 -356.635782 8.947532 BFGS: 168 13:08:02 -357.341637 8.579022 BFGS: 169 13:08:02 -358.036097 8.225307 BFGS: 170 13:08:02 -358.720196 7.886075 BFGS: 171 13:08:02 -359.394994 7.560949 BFGS: 172 13:08:03 -360.061550 7.249522 BFGS: 173 13:08:03 -360.720902 6.951382 BFGS: 174 13:08:03 -361.374055 6.666115 BFGS: 175 13:08:03 -362.021981 6.393316 BFGS: 176 13:08:03 -362.665618 6.132587 BFGS: 177 13:08:03 -363.305870 5.883540 BFGS: 178 13:08:03 -363.944877 5.641566 BFGS: 179 13:08:03 -364.583812 5.414753 BFGS: 180 13:08:03 -365.222063 5.197847 BFGS: 181 13:08:03 -365.860554 4.990525 BFGS: 182 13:08:03 -366.500081 4.792347 BFGS: 183 13:08:03 -367.141330 4.602946 BFGS: 184 13:08:03 -367.784925 4.422014 BFGS: 185 13:08:03 -368.431449 4.249287 BFGS: 186 13:08:03 -369.081455 4.084524 BFGS: 187 13:08:03 -369.735479 3.927502 BFGS: 188 13:08:03 -370.394035 3.778007 BFGS: 189 13:08:03 -371.057803 3.626362 BFGS: 190 13:08:03 -371.727694 3.493351 BFGS: 191 13:08:04 -372.403952 3.366318 BFGS: 192 13:08:04 -373.086885 3.245506 BFGS: 193 13:08:04 -373.776866 3.130954 BFGS: 194 13:08:04 -374.474300 3.022597 BFGS: 195 13:08:04 -375.179607 2.920316 BFGS: 196 13:08:04 -375.893213 2.823958 BFGS: 197 13:08:04 -376.615543 2.733350 BFGS: 198 13:08:04 -377.347021 2.829531 BFGS: 199 13:08:04 -378.088070 2.965006 BFGS: 200 13:08:04 -378.839108 3.099934 BFGS: 201 13:08:04 -379.600552 3.234358 BFGS: 202 13:08:04 -380.374939 3.385651 BFGS: 203 13:08:04 -381.161693 3.520831 BFGS: 204 13:08:05 -381.961430 3.673127 BFGS: 205 13:08:05 -382.775068 3.807622 BFGS: 206 13:08:05 -383.601045 3.941333 BFGS: 207 13:08:05 -384.439865 4.074539 BFGS: 208 13:08:05 -385.291991 4.207409 BFGS: 209 13:08:05 -386.157863 4.340058 BFGS: 210 13:08:05 -387.037910 4.472567 BFGS: 211 13:08:05 -387.932556 4.605003 BFGS: 212 13:08:05 -388.842224 4.737423 BFGS: 213 13:08:05 -389.767335 4.869882 BFGS: 214 13:08:05 -390.708313 5.002431 BFGS: 215 13:08:06 -391.666291 5.139573 BFGS: 216 13:08:06 -392.641208 5.273037 BFGS: 217 13:08:06 -393.634686 5.432187 BFGS: 218 13:08:06 -394.648579 5.566358 BFGS: 219 13:08:06 -395.680603 5.700636 BFGS: 220 13:08:06 -396.731199 5.835228 BFGS: 221 13:08:06 -397.800811 5.970243 BFGS: 222 13:08:06 -398.889891 6.105754 BFGS: 223 13:08:06 -399.998895 6.241820 BFGS: 224 13:08:06 -401.133436 6.440681 BFGS: 225 13:08:06 -402.293743 6.579145 BFGS: 226 13:08:06 -403.475163 6.718520 BFGS: 227 13:08:06 -404.679367 6.877631 BFGS: 228 13:08:06 -405.907088 7.018871 BFGS: 229 13:08:06 -407.157691 7.160747 BFGS: 230 13:08:06 -408.431724 7.303421 BFGS: 231 13:08:06 -409.732167 7.460370 BFGS: 232 13:08:06 -411.057969 7.606481 BFGS: 233 13:08:06 -412.410760 7.766554 BFGS: 234 13:08:07 -413.789938 7.914651 BFGS: 235 13:08:07 -415.195281 8.063765 BFGS: 236 13:08:07 -416.627399 8.214042 BFGS: 237 13:08:07 -418.086896 8.365602 BFGS: 238 13:08:07 -419.574377 8.518543 BFGS: 239 13:08:07 -421.091147 8.692406 BFGS: 240 13:08:07 -422.642487 8.876817 BFGS: 241 13:08:07 -424.224496 9.036291 BFGS: 242 13:08:07 -425.837044 9.196825 BFGS: 243 13:08:07 -427.480801 9.358822 BFGS: 244 13:08:07 -429.156438 9.522519 BFGS: 245 13:08:07 -430.864632 9.688064 BFGS: 246 13:08:07 -432.606071 9.855570 BFGS: 247 13:08:07 -434.381456 10.025127 BFGS: 248 13:08:07 -436.192529 10.210524 BFGS: 249 13:08:07 -438.042845 10.398245 BFGS: 250 13:08:07 -439.929738 10.576129 BFGS: 251 13:08:07 -441.853721 10.760888 BFGS: 252 13:08:07 -443.816413 10.943577 BFGS: 253 13:08:07 -445.817554 11.128410 BFGS: 254 13:08:08 -447.857991 11.315608 BFGS: 255 13:08:08 -449.938577 11.505339 BFGS: 256 13:08:08 -452.060171 11.697734 BFGS: 257 13:08:08 -454.223642 11.892908 BFGS: 258 13:08:08 -456.429875 12.090961 BFGS: 259 13:08:08 -458.679769 12.291987 BFGS: 260 13:08:08 -460.974238 12.496077 BFGS: 261 13:08:08 -463.316854 12.723838 BFGS: 262 13:08:08 -465.708281 12.936402 BFGS: 263 13:08:08 -468.147013 13.151809 BFGS: 264 13:08:08 -470.634102 13.370301 BFGS: 265 13:08:08 -473.174657 13.631357 BFGS: 266 13:08:08 -475.767876 13.885353 BFGS: 267 13:08:08 -478.415846 14.115348 BFGS: 268 13:08:08 -481.116548 14.348872 BFGS: 269 13:08:08 -483.871080 14.586103 BFGS: 270 13:08:08 -486.680554 14.827176 BFGS: 271 13:08:08 -489.546097 15.072203 BFGS: 272 13:08:09 -492.468853 15.321283 BFGS: 273 13:08:09 -495.449983 15.574505 BFGS: 274 13:08:09 -498.490666 15.831952 BFGS: 275 13:08:09 -501.592097 16.093702 BFGS: 276 13:08:09 -504.755488 16.359832 BFGS: 277 13:08:09 -507.986203 16.659749 BFGS: 278 13:08:09 -511.282956 16.935604 BFGS: 279 13:08:09 -514.645504 17.215990 BFGS: 280 13:08:09 -518.075124 17.500995 BFGS: 281 13:08:09 -521.573102 17.790691 BFGS: 282 13:08:09 -525.140736 18.085138 BFGS: 283 13:08:09 -528.779334 18.384388 BFGS: 284 13:08:09 -532.490211 18.688484 BFGS: 285 13:08:09 -536.277221 19.019066 BFGS: 286 13:08:09 -540.138596 19.332395 BFGS: 287 13:08:09 -544.076383 19.650837 BFGS: 288 13:08:09 -548.091878 19.974366 BFGS: 289 13:08:10 -552.186384 20.302949 BFGS: 290 13:08:10 -556.363180 20.651642 BFGS: 291 13:08:10 -560.621998 20.990275 BFGS: 292 13:08:10 -564.967807 21.355939 BFGS: 293 13:08:10 -569.398813 21.705443 BFGS: 294 13:08:10 -573.915325 22.059721 BFGS: 295 13:08:10 -578.518591 22.418698 BFGS: 296 13:08:10 -583.209824 22.782288 BFGS: 297 13:08:10 -587.990200 23.150387 BFGS: 298 13:08:10 -592.864762 23.567265 BFGS: 299 13:08:10 -597.833238 23.944391 BFGS: 300 13:08:10 -602.894261 24.325664 BFGS: 301 13:08:10 -608.048780 24.710882 BFGS: 302 13:08:10 -613.297675 25.099814 BFGS: 303 13:08:10 -618.641750 25.492206 BFGS: 304 13:08:10 -624.082181 25.909053 BFGS: 305 13:08:11 -629.622164 26.308668 BFGS: 306 13:08:11 -635.259319 26.710402 BFGS: 307 13:08:11 -640.994011 27.114072 BFGS: 308 13:08:11 -646.826487 27.519359 BFGS: 309 13:08:11 -652.756852 27.925855 BFGS: 310 13:08:11 -658.785058 28.333079 BFGS: 311 13:08:11 -664.911655 28.746237 BFGS: 312 13:08:11 -671.136509 29.153778 BFGS: 313 13:08:11 -677.457944 29.560203 BFGS: 314 13:08:11 -683.875159 29.964814 BFGS: 315 13:08:11 -690.387111 30.366854 BFGS: 316 13:08:11 -696.992506 30.765505 BFGS: 317 13:08:11 -703.690482 31.203212 BFGS: 318 13:08:11 -710.484326 31.630308 BFGS: 319 13:08:11 -717.369531 32.035125 BFGS: 320 13:08:12 -724.344527 32.411394 BFGS: 321 13:08:12 -731.410538 32.842761 BFGS: 322 13:08:12 -738.559014 33.201489 BFGS: 323 13:08:12 -745.783681 33.549735 BFGS: 324 13:08:12 -753.080560 33.885829 BFGS: 325 13:08:12 -760.445238 34.208135 BFGS: 326 13:08:12 -767.872854 34.514989 BFGS: 327 13:08:12 -775.358089 34.804677 BFGS: 328 13:08:12 -782.898789 35.109506 BFGS: 329 13:08:12 -790.490892 35.392866 BFGS: 330 13:08:12 -798.123907 35.622494 BFGS: 331 13:08:12 -805.788659 35.826872 BFGS: 332 13:08:12 -813.478135 36.028094 BFGS: 333 13:08:13 -821.186534 36.208626 BFGS: 334 13:08:13 -828.907815 36.360116 BFGS: 335 13:08:13 -836.629232 36.443375 BFGS: 336 13:08:13 -844.338937 36.491128 BFGS: 337 13:08:13 -852.027194 36.500904 BFGS: 338 13:08:13 -859.683776 36.470274 BFGS: 339 13:08:13 -867.297985 36.396802 BFGS: 340 13:08:13 -874.858685 36.278036 BFGS: 341 13:08:13 -882.354332 36.111516 BFGS: 342 13:08:13 -889.773766 35.919342 BFGS: 343 13:08:13 -897.112408 35.708165 BFGS: 344 13:08:13 -904.354253 35.385248 BFGS: 345 13:08:13 -911.482107 35.005150 BFGS: 346 13:08:14 -918.483362 34.565594 BFGS: 347 13:08:14 -925.351340 34.114693 BFGS: 348 13:08:14 -932.076997 33.631560 BFGS: 349 13:08:14 -938.644610 33.020463 BFGS: 350 13:08:14 -945.040406 32.326435 BFGS: 351 13:08:14 -951.251843 31.564964 BFGS: 352 13:08:14 -957.269445 30.735600 BFGS: 353 13:08:14 -963.086379 29.879810 BFGS: 354 13:08:14 -968.699721 29.011293 BFGS: 355 13:08:14 -974.113522 27.980091 BFGS: 356 13:08:14 -979.313483 26.923058 BFGS: 357 13:08:15 -984.309493 25.801714 BFGS: 358 13:08:15 -989.096270 24.586329 BFGS: 359 13:08:15 -993.682200 23.316868 BFGS: 360 13:08:15 -998.083399 22.033961 BFGS: 361 13:08:15 -1002.314148 20.689061 BFGS: 362 13:08:15 -1006.395712 19.288170 BFGS: 363 13:08:15 -1010.358474 17.882313 BFGS: 364 13:08:15 -1014.233284 16.461198 BFGS: 365 13:08:15 -1018.062542 15.020312 BFGS: 366 13:08:15 -1021.880566 13.563314 BFGS: 367 13:08:15 -1025.735881 12.056361 BFGS: 368 13:08:16 -1029.666478 10.533910 BFGS: 369 13:08:16 -1033.700164 10.134504 BFGS: 370 13:08:16 -1037.784823 10.682983 BFGS: 371 13:08:16 -1041.968538 11.265557 BFGS: 372 13:08:16 -1046.293522 11.888810 BFGS: 373 13:08:16 -1050.815489 12.565589 BFGS: 374 13:08:16 -1055.602332 13.311569 BFGS: 375 13:08:16 -1060.741979 14.140690 BFGS: 376 13:08:16 -1066.342691 15.078574 BFGS: 377 13:08:16 -1072.552560 16.138002 BFGS: 378 13:08:17 -1079.564583 17.347692 BFGS: 379 13:08:17 -1087.623343 18.696171 BFGS: 380 13:08:17 -1097.034050 20.187266 BFGS: 381 13:08:17 -1108.167119 21.794226 BFGS: 382 13:08:17 -1121.427168 23.464339 BFGS: 383 13:08:17 -1137.207482 25.070038 BFGS: 384 13:08:17 -1155.771359 26.459863 BFGS: 385 13:08:17 -1177.216244 27.444808 BFGS: 386 13:08:17 -1201.361536 27.786999 BFGS: 387 13:08:17 -1227.959483 27.330294 BFGS: 388 13:08:17 -1257.555181 26.304918 BFGS: 389 13:08:18 -1283.990735 22.954992 BFGS: 390 13:08:18 -1304.317710 18.329740 BFGS: 391 13:08:18 -1334.197817 21.951751 BFGS: 392 13:08:18 -1364.169669 23.428573 BFGS: 393 13:08:18 -1395.910994 28.125228 BFGS: 394 13:08:18 -1423.809108 31.844596 BFGS: 395 13:08:18 -1452.438212 38.404432 BFGS: 396 13:08:18 -1487.056710 43.888551 BFGS: 397 13:08:19 -1516.827554 46.612619 BFGS: 398 13:08:19 -1538.934544 46.483888 BFGS: 399 13:08:19 -1554.447792 44.130732 BFGS: 400 13:08:19 -1565.173004 40.197408 BFGS: 401 13:08:19 -1572.478024 35.128702 BFGS: 402 13:08:19 -1577.440704 29.430865 BFGS: 403 13:08:20 -1581.234874 23.483527 BFGS: 404 13:08:20 -1584.750190 17.578029 BFGS: 405 13:08:20 -1588.323051 17.947943 BFGS: 406 13:08:20 -1591.911399 17.342387 BFGS: 407 13:08:20 -1595.212108 15.447286 BFGS: 408 13:08:20 -1597.628523 12.120206 BFGS: 409 13:08:20 -1598.244122 9.487506 BFGS: 410 13:08:20 -1598.368854 9.171582 BFGS: 411 13:08:21 -1598.754571 8.273099 BFGS: 412 13:08:21 -1599.122733 7.725906 BFGS: 413 13:08:21 -1600.284118 6.632660 BFGS: 414 13:08:21 -1602.155845 6.277959 BFGS: 415 13:08:21 -1604.095644 6.730087 BFGS: 416 13:08:21 -1604.819986 3.470930 BFGS: 417 13:08:21 -1605.004775 0.457767 BFGS: 418 13:08:21 -1605.011406 0.074559 BFGS: 419 13:08:21 -1605.011470 0.001678 BFGS: 420 13:08:22 -1605.011470 0.000059 BFGS: 421 13:08:22 -1605.011470 0.000005 BFGS: 422 13:08:22 -1605.011470 0.000000 BFGS: 423 13:08:22 -1605.011470 0.000000 Minimization converged after 423 steps. Maximum force component: 9.881941231920021e-10 eV/Angstrom Maximum stress component: 8.589846125221413e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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 = [[6.63335757e-01 1.35333983e-31 5.00000000e-01] [3.36664243e-01 2.83059939e-32 5.00000000e-01] [5.00000000e-01 6.63335757e-01 1.23764184e-31] [5.00000000e-01 3.36664243e-01 1.51148016e-32] [9.92367035e-17 5.00000000e-01 6.63335757e-01] [1.98473407e-16 5.00000000e-01 3.36664243e-01] [1.63335757e-01 5.00000000e-01 2.60076714e-31] [8.36664243e-01 5.00000000e-01 1.64891623e-31] [9.92367035e-17 1.63335757e-01 5.00000000e-01] [1.98473407e-16 8.36664243e-01 5.00000000e-01] [5.00000000e-01 1.90449541e-31 1.63335757e-01] [5.00000000e-01 2.17776349e-31 8.36664243e-01] [9.92367035e-17 2.48200111e-01 1.56258802e-01] [1.98473407e-16 7.51799889e-01 1.56258802e-01] [9.92367035e-17 2.48200111e-01 8.43741198e-01] [1.98473407e-16 7.51799889e-01 8.43741198e-01] [1.56258802e-01 1.90368474e-31 2.48200111e-01] [1.56258802e-01 2.18167591e-31 7.51799889e-01] [8.43741198e-01 1.88794116e-31 2.48200111e-01] [8.43741198e-01 2.18099490e-31 7.51799889e-01] [2.48200111e-01 1.56258802e-01 2.52944030e-31] [7.51799889e-01 1.56258802e-01 1.68217915e-31] [2.48200111e-01 8.43741198e-01 2.52932731e-31] [7.51799889e-01 8.43741198e-01 1.68140447e-31] [5.00000000e-01 7.48200111e-01 6.56258802e-01] [5.00000000e-01 2.51799889e-01 6.56258802e-01] [5.00000000e-01 7.48200111e-01 3.43741198e-01] [5.00000000e-01 2.51799889e-01 3.43741198e-01] [6.56258802e-01 5.00000000e-01 7.48200111e-01] [6.56258802e-01 5.00000000e-01 2.51799889e-01] [3.43741198e-01 5.00000000e-01 7.48200111e-01] [3.43741198e-01 5.00000000e-01 2.51799889e-01] [7.48200111e-01 6.56258802e-01 5.00000000e-01] [2.51799889e-01 6.56258802e-01 5.00000000e-01] [7.48200111e-01 3.43741198e-01 5.00000000e-01] [2.51799889e-01 3.43741198e-01 5.00000000e-01]] cellpar = Cell([[4.079776603291122, -3.497068755986783e-35, -7.705782126646217e-67], [-2.5358253929218463e-35, 4.079776603291122, 7.567727100830133e-49], [3.954179331230725e-83, -8.989777389000526e-32, 4.079776603291122]]) forces = [[ 9.88194123e-10 -8.47051966e-45 8.58233670e-30] [-9.88194123e-10 8.47051966e-45 -8.58233670e-30] [ 1.71646734e-29 9.88194123e-10 1.83303749e-58] [-1.71646734e-29 -9.88194123e-10 -1.83303749e-58] [-5.33443604e-65 8.58233670e-30 9.88194123e-10] [ 5.33443604e-65 -8.58233670e-30 -9.88194123e-10] [ 9.88194123e-10 -8.47051966e-45 -1.86647686e-76] [-9.88194123e-10 8.47051966e-45 -1.71646734e-29] [ 1.71646734e-29 9.88194123e-10 1.83303749e-58] [-1.71646734e-29 -9.88194123e-10 -1.83303749e-58] [ 9.57772240e-93 -2.17748324e-41 9.88194123e-10] [ 1.06688721e-64 -1.71646734e-29 -9.88194123e-10] [-9.78758603e-46 1.57468115e-10 4.86140069e-12] [ 9.78758603e-46 -1.57468115e-10 4.86140069e-12] [-9.78758603e-46 1.57468115e-10 -4.86140069e-12] [ 9.78758603e-46 -1.57468115e-10 -4.86140069e-12] [ 4.86140069e-12 -3.46984759e-42 1.57468115e-10] [ 4.86140069e-12 3.46976425e-42 -1.57468115e-10] [-4.86140069e-12 -3.46976425e-42 1.57468115e-10] [-4.86140069e-12 3.46984759e-42 -1.57468115e-10] [ 1.57468115e-10 4.86140069e-12 9.01759026e-61] [-1.57468115e-10 4.86140069e-12 9.01759026e-61] [ 1.57468115e-10 -4.86140069e-12 -9.01759026e-61] [-1.57468115e-10 -4.86140069e-12 -9.01759026e-61] [-9.78758603e-46 1.57468115e-10 4.86140069e-12] [ 9.78758603e-46 -1.57468115e-10 4.86140069e-12] [-9.78758603e-46 1.57468115e-10 -4.86140069e-12] [ 9.78758603e-46 -1.57468115e-10 -4.86140069e-12] [ 4.86140069e-12 -3.46984759e-42 1.57468115e-10] [ 4.86140069e-12 3.46976425e-42 -1.57468115e-10] [-4.86140069e-12 -3.46976425e-42 1.57468115e-10] [-4.86140069e-12 3.46984759e-42 -1.57468115e-10] [ 1.57468115e-10 4.86140069e-12 9.01759026e-61] [-1.57468115e-10 4.86140069e-12 9.01759026e-61] [ 1.57468115e-10 -4.86140069e-12 -9.01759026e-61] [-1.57468115e-10 -4.86140069e-12 -9.01759026e-61]] stress = [8.58984613e-11 8.58984613e-11 8.58984613e-11 9.85550213e-58 1.39244791e-63 6.31926262e-32] energy per atom = -44.58365194442566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0