element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_199_b_c Parameter names: ['a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0534', '0.34734597', '0.39674742', '0.81678195', '0.90023643'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.34734597 0. 0.25 ] [0.89674742 0.31678195 0.40023643]] spacegroup = 199 cell = [[9.0534, 0, 0], [0, 9.0534, 0], [0, 0, 9.0534]] ========================================= Step Time Energy fmax BFGS: 0 13:53:02 18.511537 158.123776 BFGS: 1 13:53:02 -136.781417 51.086776 BFGS: 2 13:53:03 -162.818959 28.493529 BFGS: 3 13:53:03 -174.287174 17.763217 BFGS: 4 13:53:04 -180.771274 9.048703 BFGS: 5 13:53:04 -183.540548 1.058681 BFGS: 6 13:53:05 -183.801754 2.579049 BFGS: 7 13:53:06 -183.917904 2.856741 BFGS: 8 13:53:06 -184.303313 3.437178 BFGS: 9 13:53:07 -184.691859 3.951871 BFGS: 10 13:53:07 -185.088521 4.447838 BFGS: 11 13:53:08 -185.473025 4.985079 BFGS: 12 13:53:08 -185.840579 5.562763 BFGS: 13 13:53:09 -186.187956 6.173195 BFGS: 14 13:53:09 -186.516856 6.805300 BFGS: 15 13:53:10 -186.836545 7.615501 BFGS: 16 13:53:10 -187.164920 8.435990 BFGS: 17 13:53:11 -187.513108 9.273268 BFGS: 18 13:53:11 -187.909117 10.090483 BFGS: 19 13:53:12 -188.364500 10.892597 BFGS: 20 13:53:12 -188.879042 11.689820 BFGS: 21 13:53:13 -189.434168 12.494888 BFGS: 22 13:53:14 -190.607397 13.210955 BFGS: 23 13:53:14 -193.452546 13.869532 BFGS: 24 13:53:15 -197.829423 14.664621 BFGS: 25 13:53:15 -203.358020 15.722679 BFGS: 26 13:53:16 -210.153059 17.233028 BFGS: 27 13:53:16 -217.711788 18.555755 BFGS: 28 13:53:17 -223.683430 20.110877 BFGS: 29 13:53:17 -221.203025 21.294578 BFGS: 30 13:53:18 -225.125481 20.242198 BFGS: 31 13:53:19 -225.842921 20.098908 BFGS: 32 13:53:19 -228.054540 19.316515 BFGS: 33 13:53:20 -230.171624 18.222463 BFGS: 34 13:53:20 -232.219428 16.824659 BFGS: 35 13:53:21 -234.179483 15.118015 BFGS: 36 13:53:21 -235.995082 13.097561 BFGS: 37 13:53:22 -237.594420 10.767805 BFGS: 38 13:53:22 -238.910102 8.150460 BFGS: 39 13:53:23 -239.891536 5.296818 BFGS: 40 13:53:24 -240.515504 2.315412 BFGS: 41 13:53:24 -240.800360 0.934863 BFGS: 42 13:53:25 -240.861142 1.679311 BFGS: 43 13:53:25 -240.911340 2.050729 BFGS: 44 13:53:26 -241.004618 2.234599 BFGS: 45 13:53:27 -241.096805 2.228578 BFGS: 46 13:53:27 -241.191832 2.162616 BFGS: 47 13:53:28 -241.290627 2.078315 BFGS: 48 13:53:29 -241.393245 2.031374 BFGS: 49 13:53:29 -241.499474 2.218638 BFGS: 50 13:53:30 -241.609027 2.384962 BFGS: 51 13:53:30 -241.721613 2.534787 BFGS: 52 13:53:31 -241.836963 2.671554 BFGS: 53 13:53:31 -241.954831 2.797945 BFGS: 54 13:53:32 -242.074996 2.916082 BFGS: 55 13:53:33 -242.197264 3.027666 BFGS: 56 13:53:33 -242.321459 3.134084 BFGS: 57 13:53:34 -242.447421 3.236478 BFGS: 58 13:53:34 -242.575005 3.335803 BFGS: 59 13:53:35 -242.704077 3.432863 BFGS: 60 13:53:36 -242.834511 3.528342 BFGS: 61 13:53:37 -242.966188 3.622824 BFGS: 62 13:53:37 -243.098995 3.716812 BFGS: 63 13:53:38 -243.232821 3.810735 BFGS: 64 13:53:39 -243.367561 3.904962 BFGS: 65 13:53:39 -243.503112 3.999804 BFGS: 66 13:53:40 -243.639373 4.095516 BFGS: 67 13:53:40 -243.776248 4.192305 BFGS: 68 13:53:41 -243.913647 4.290327 BFGS: 69 13:53:42 -244.051483 4.389690 BFGS: 70 13:53:42 -244.189677 4.490458 BFGS: 71 13:53:43 -244.328156 4.592652 BFGS: 72 13:53:44 -244.466853 4.696257 BFGS: 73 13:53:44 -244.605705 4.801228 BFGS: 74 13:53:45 -244.744650 4.907501 BFGS: 75 13:53:46 -244.883586 5.015024 BFGS: 76 13:53:46 -245.022535 5.123667 BFGS: 77 13:53:47 -245.161512 5.233287 BFGS: 78 13:53:48 -245.300525 5.343729 BFGS: 79 13:53:48 -245.439589 5.454834 BFGS: 80 13:53:49 -245.578721 5.566438 BFGS: 81 13:53:50 -245.717948 5.678377 BFGS: 82 13:53:51 -245.857304 5.790485 BFGS: 83 13:53:51 -245.996833 5.902600 BFGS: 84 13:53:52 -246.136590 6.014560 BFGS: 85 13:53:53 -246.276638 6.126204 BFGS: 86 13:53:54 -246.417054 6.237376 BFGS: 87 13:53:55 -246.557923 6.347925 BFGS: 88 13:53:55 -246.699341 6.457702 BFGS: 89 13:53:56 -246.841418 6.566566 BFGS: 90 13:53:57 -246.984269 6.674378 BFGS: 91 13:53:58 -247.128024 6.781008 BFGS: 92 13:53:58 -247.272818 6.886328 BFGS: 93 13:53:59 -247.420019 6.989285 BFGS: 94 13:54:00 -247.571321 7.098609 BFGS: 95 13:54:01 -247.727558 7.203168 BFGS: 96 13:54:01 -247.884366 7.304297 BFGS: 97 13:54:02 -248.042381 7.402601 BFGS: 98 13:54:03 -248.203326 7.498391 BFGS: 99 13:54:04 -248.369232 7.594996 BFGS: 100 13:54:04 -248.536664 7.688010 BFGS: 101 13:54:05 -248.706173 7.777929 BFGS: 102 13:54:06 -248.878394 7.867664 BFGS: 103 13:54:07 -249.054924 7.952925 BFGS: 104 13:54:08 -249.234366 8.035141 BFGS: 105 13:54:09 -249.417068 8.114443 BFGS: 106 13:54:09 -249.603331 8.190875 BFGS: 107 13:54:10 -249.793440 8.264431 BFGS: 108 13:54:11 -249.987667 8.335073 BFGS: 109 13:54:11 -250.186283 8.402748 BFGS: 110 13:54:12 -250.390033 8.467388 BFGS: 111 13:54:13 -250.600039 8.529934 BFGS: 112 13:54:14 -250.817998 8.590405 BFGS: 113 13:54:15 -251.041161 8.646840 BFGS: 114 13:54:15 -251.269939 8.699422 BFGS: 115 13:54:16 -251.504712 8.748247 BFGS: 116 13:54:17 -251.745843 8.793351 BFGS: 117 13:54:18 -251.993686 8.834736 BFGS: 118 13:54:18 -252.248594 8.872382 BFGS: 119 13:54:19 -252.510922 8.906252 BFGS: 120 13:54:20 -252.781033 8.936303 BFGS: 121 13:54:21 -253.059292 8.962487 BFGS: 122 13:54:22 -253.346077 8.984753 BFGS: 123 13:54:22 -253.642081 9.009520 BFGS: 124 13:54:23 -253.948228 9.025049 BFGS: 125 13:54:24 -254.263995 9.036182 BFGS: 126 13:54:24 -254.589824 9.042964 BFGS: 127 13:54:25 -254.926156 9.045417 BFGS: 128 13:54:26 -255.273437 9.043544 BFGS: 129 13:54:27 -255.632120 9.037339 BFGS: 130 13:54:28 -256.002667 9.026788 BFGS: 131 13:54:28 -256.385548 9.011874 BFGS: 132 13:54:29 -256.781244 8.992574 BFGS: 133 13:54:30 -257.191639 8.968802 BFGS: 134 13:54:30 -257.616721 8.941012 BFGS: 135 13:54:31 -258.056201 8.914992 BFGS: 136 13:54:32 -258.511786 8.878000 BFGS: 137 13:54:33 -258.983483 8.831554 BFGS: 138 13:54:34 -259.472044 8.784687 BFGS: 139 13:54:34 -259.977316 8.733326 BFGS: 140 13:54:35 -260.499912 8.677418 BFGS: 141 13:54:36 -261.040473 8.616917 BFGS: 142 13:54:37 -261.599661 8.551777 BFGS: 143 13:54:37 -262.178173 8.481957 BFGS: 144 13:54:38 -262.776732 8.407414 BFGS: 145 13:54:39 -263.396097 8.328108 BFGS: 146 13:54:40 -264.037065 8.244002 BFGS: 147 13:54:41 -264.700471 8.155058 BFGS: 148 13:54:41 -265.387195 8.061243 BFGS: 149 13:54:42 -266.098166 7.962526 BFGS: 150 13:54:43 -266.834367 7.858882 BFGS: 151 13:54:44 -267.596836 7.750294 BFGS: 152 13:54:45 -268.386676 7.759643 BFGS: 153 13:54:45 -269.205812 7.849447 BFGS: 154 13:54:46 -270.055046 7.932215 BFGS: 155 13:54:47 -270.935388 8.015853 BFGS: 156 13:54:48 -271.848261 8.100441 BFGS: 157 13:54:49 -272.795186 8.186058 BFGS: 158 13:54:50 -273.777792 8.272784 BFGS: 159 13:54:51 -274.798491 8.364931 BFGS: 160 13:54:52 -275.858920 8.454331 BFGS: 161 13:54:53 -276.961763 8.553542 BFGS: 162 13:54:54 -278.108655 8.645664 BFGS: 163 13:54:54 -279.301527 8.747750 BFGS: 164 13:54:55 -280.544461 8.851810 BFGS: 165 13:54:56 -281.839703 8.948907 BFGS: 166 13:54:57 -283.188974 9.047778 BFGS: 167 13:54:58 -284.595385 9.148492 BFGS: 168 13:54:59 -286.062268 9.251114 BFGS: 169 13:55:00 -287.593182 9.355702 BFGS: 170 13:55:01 -289.191918 9.462298 BFGS: 171 13:55:01 -290.862490 9.570931 BFGS: 172 13:55:02 -292.609126 9.681604 BFGS: 173 13:55:03 -294.436244 9.794290 BFGS: 174 13:55:04 -296.348409 9.908919 BFGS: 175 13:55:05 -298.350280 10.025368 BFGS: 176 13:55:06 -300.446520 10.143446 BFGS: 177 13:55:07 -302.641688 10.262869 BFGS: 178 13:55:08 -304.940081 10.383243 BFGS: 179 13:55:09 -307.345545 10.504034 BFGS: 180 13:55:10 -309.861683 10.633257 BFGS: 181 13:55:10 -312.490591 10.752639 BFGS: 182 13:55:11 -315.232666 10.869623 BFGS: 183 13:55:12 -318.086924 10.982735 BFGS: 184 13:55:13 -321.051597 11.102338 BFGS: 185 13:55:14 -324.118320 11.202377 BFGS: 186 13:55:15 -327.278819 11.291813 BFGS: 187 13:55:16 -330.520185 11.367562 BFGS: 188 13:55:16 -333.825369 11.426085 BFGS: 189 13:55:17 -337.172880 11.463406 BFGS: 190 13:55:18 -340.536661 11.475186 BFGS: 191 13:55:19 -343.887421 11.469175 BFGS: 192 13:55:20 -347.199010 11.433975 BFGS: 193 13:55:21 -350.443851 11.354474 BFGS: 194 13:55:22 -353.592363 11.217885 BFGS: 195 13:55:23 -356.612505 11.030330 BFGS: 196 13:55:24 -359.466928 10.784547 BFGS: 197 13:55:25 -362.112591 10.485124 BFGS: 198 13:55:26 -364.498427 10.113557 BFGS: 199 13:55:27 -366.571905 9.660322 BFGS: 200 13:55:28 -368.279746 9.122530 BFGS: 201 13:55:29 -369.598304 8.529909 BFGS: 202 13:55:30 -370.575248 7.935038 BFGS: 203 13:55:31 -371.367759 7.424621 BFGS: 204 13:55:32 -372.167940 8.858190 BFGS: 205 13:55:33 -373.059878 10.258541 BFGS: 206 13:55:34 -374.043516 11.415000 BFGS: 207 13:55:35 -375.095920 12.411738 BFGS: 208 13:55:36 -376.188818 13.316983 BFGS: 209 13:55:36 -378.700810 10.509638 BFGS: 210 13:55:37 -380.264471 10.563741 BFGS: 211 13:55:38 -381.819091 10.659707 BFGS: 212 13:55:40 -383.376174 10.649334 BFGS: 213 13:55:40 -384.938341 10.863868 BFGS: 214 13:55:42 -386.449018 11.361939 BFGS: 215 13:55:43 -388.046729 11.472687 BFGS: 216 13:55:44 -389.608055 11.732004 BFGS: 217 13:55:45 -391.184636 11.952673 BFGS: 218 13:55:46 -392.751335 12.204821 BFGS: 219 13:55:46 -394.260073 12.550159 BFGS: 220 13:55:47 -396.171752 11.785671 BFGS: 221 13:55:48 -397.808167 11.798096 BFGS: 222 13:55:49 -399.446864 11.824524 BFGS: 223 13:55:50 -401.094342 11.886513 BFGS: 224 13:55:51 -402.756061 11.957452 BFGS: 225 13:55:52 -404.435222 12.035867 BFGS: 226 13:55:53 -406.132349 12.129949 BFGS: 227 13:55:54 -407.849267 12.251333 BFGS: 228 13:55:55 -409.587945 12.371383 BFGS: 229 13:55:56 -411.348278 12.502659 BFGS: 230 13:55:57 -413.131605 12.656833 BFGS: 231 13:55:58 -414.938232 12.805753 BFGS: 232 13:55:59 -416.767705 12.961724 BFGS: 233 13:56:01 -418.620351 13.123586 BFGS: 234 13:56:02 -420.496543 13.290317 BFGS: 235 13:56:03 -422.396731 13.461035 BFGS: 236 13:56:04 -424.321444 13.634984 BFGS: 237 13:56:05 -426.271301 13.811528 BFGS: 238 13:56:06 -428.247001 13.990138 BFGS: 239 13:56:07 -430.250123 14.188895 BFGS: 240 13:56:08 -432.282602 14.370874 BFGS: 241 13:56:09 -434.343489 14.553882 BFGS: 242 13:56:10 -436.433731 14.737725 BFGS: 243 13:56:11 -438.554955 14.935800 BFGS: 244 13:56:13 -440.711129 15.130547 BFGS: 245 13:56:14 -442.899794 15.315848 BFGS: 246 13:56:15 -445.123204 15.515496 BFGS: 247 13:56:16 -447.385218 15.715197 BFGS: 248 13:56:17 -449.683866 15.901708 BFGS: 249 13:56:18 -452.021768 16.104232 BFGS: 250 13:56:19 -454.398579 16.292383 BFGS: 251 13:56:21 -456.814407 16.481716 BFGS: 252 13:56:22 -459.270331 16.672300 BFGS: 253 13:56:23 -461.769303 16.878130 BFGS: 254 13:56:24 -464.311592 17.071823 BFGS: 255 13:56:25 -466.897238 17.267038 BFGS: 256 13:56:27 -469.527287 17.463871 BFGS: 257 13:56:28 -472.203969 17.676395 BFGS: 258 13:56:29 -474.928336 17.877665 BFGS: 259 13:56:30 -477.700870 18.090942 BFGS: 260 13:56:31 -480.523517 18.295908 BFGS: 261 13:56:32 -483.395718 18.502981 BFGS: 262 13:56:33 -486.318438 18.712250 BFGS: 263 13:56:34 -489.293275 18.937907 BFGS: 264 13:56:35 -492.322598 19.152607 BFGS: 265 13:56:37 -495.405297 19.369684 BFGS: 266 13:56:38 -498.542264 19.589216 BFGS: 267 13:56:39 -501.734367 19.811273 BFGS: 268 13:56:40 -504.982453 20.035914 BFGS: 269 13:56:42 -508.287344 20.263190 BFGS: 270 13:56:43 -511.650560 20.532553 BFGS: 271 13:56:44 -515.077925 20.765458 BFGS: 272 13:56:45 -518.564500 21.001171 BFGS: 273 13:56:46 -522.110998 21.239692 BFGS: 274 13:56:48 -525.718102 21.481015 BFGS: 275 13:56:49 -529.386458 21.725123 BFGS: 276 13:56:50 -533.118544 21.982628 BFGS: 277 13:56:52 -536.913909 22.242951 BFGS: 278 13:56:53 -540.776901 22.510041 BFGS: 279 13:56:54 -544.703984 22.765436 BFGS: 280 13:56:56 -548.695094 23.023441 BFGS: 281 13:56:57 -552.753620 23.314964 BFGS: 282 13:56:58 -556.879609 23.577875 BFGS: 283 13:57:00 -561.070686 23.843152 BFGS: 284 13:57:01 -565.327071 24.110643 BFGS: 285 13:57:02 -569.648915 24.380183 BFGS: 286 13:57:04 -574.036298 24.651587 BFGS: 287 13:57:05 -578.489222 24.924655 BFGS: 288 13:57:06 -583.008814 25.220789 BFGS: 289 13:57:08 -587.595927 25.525686 BFGS: 290 13:57:09 -592.253570 25.803407 BFGS: 291 13:57:10 -596.976005 26.081733 BFGS: 292 13:57:12 -601.762729 26.360348 BFGS: 293 13:57:13 -606.613113 26.638903 BFGS: 294 13:57:15 -611.527660 26.932168 BFGS: 295 13:57:16 -616.505320 27.210050 BFGS: 296 13:57:17 -621.544843 27.492112 BFGS: 297 13:57:19 -626.644177 27.767131 BFGS: 298 13:57:20 -631.801721 28.039677 BFGS: 299 13:57:22 -637.017682 28.324534 BFGS: 300 13:57:23 -642.289043 28.590987 BFGS: 301 13:57:24 -647.613671 28.868265 BFGS: 302 13:57:26 -652.989731 29.124742 BFGS: 303 13:57:27 -658.416387 29.435243 BFGS: 304 13:57:29 -663.893290 29.694685 BFGS: 305 13:57:30 -669.411567 29.930213 BFGS: 306 13:57:31 -674.964756 30.156062 BFGS: 307 13:57:33 -680.547534 30.370733 BFGS: 308 13:57:34 -686.153576 30.572442 BFGS: 309 13:57:36 -691.773338 30.757965 BFGS: 310 13:57:37 -697.399578 30.925282 BFGS: 311 13:57:39 -703.024782 31.087580 BFGS: 312 13:57:40 -708.637987 31.209680 BFGS: 313 13:57:42 -714.225602 31.304563 BFGS: 314 13:57:43 -719.772871 31.383919 BFGS: 315 13:57:45 -725.262622 31.461524 BFGS: 316 13:57:46 -730.677090 31.449799 BFGS: 317 13:57:48 -735.981405 31.405838 BFGS: 318 13:57:49 -741.142745 31.305774 BFGS: 319 13:57:50 -746.117977 31.126189 BFGS: 320 13:57:52 -750.861383 30.877096 BFGS: 321 13:57:54 -755.325428 30.576522 BFGS: 322 13:57:55 -759.464460 30.187895 BFGS: 323 13:57:57 -763.242962 29.734846 BFGS: 324 13:57:58 -766.659848 29.217376 BFGS: 325 13:58:00 -769.763944 28.721655 BFGS: 326 13:58:02 -772.652037 28.229099 BFGS: 327 13:58:03 -775.442273 27.834692 BFGS: 328 13:58:04 -778.225834 27.540073 BFGS: 329 13:58:06 -781.061261 27.339593 BFGS: 330 13:58:08 -783.976332 27.247032 BFGS: 331 13:58:09 -786.956354 27.199734 BFGS: 332 13:58:11 -789.975227 27.181661 BFGS: 333 13:58:12 -792.992205 27.191616 BFGS: 334 13:58:14 -795.943794 27.129246 BFGS: 335 13:58:16 -798.790263 26.993201 BFGS: 336 13:58:17 -801.500832 26.811131 BFGS: 337 13:58:19 -804.027470 26.497760 BFGS: 338 13:58:20 -806.362842 26.084691 BFGS: 339 13:58:22 -808.495109 25.551285 BFGS: 340 13:58:23 -810.424754 24.934077 BFGS: 341 13:58:25 -812.146332 24.234754 BFGS: 342 13:58:27 -813.675191 23.491236 BFGS: 343 13:58:28 -815.020578 22.983133 BFGS: 344 13:58:30 -816.237039 26.971331 BFGS: 345 13:58:31 -817.421090 31.312109 BFGS: 346 13:58:33 -818.733778 35.793821 BFGS: 347 13:58:35 -820.356518 40.155068 BFGS: 348 13:58:36 -822.368209 44.197516 BFGS: 349 13:58:38 -824.686755 47.921864 BFGS: 350 13:58:40 -828.126931 50.677145 BFGS: 351 13:58:41 -833.856452 51.616307 BFGS: 352 13:58:43 -842.396008 50.429014 BFGS: 353 13:58:46 -853.572077 47.507722 BFGS: 354 13:58:48 -866.731747 43.622407 BFGS: 355 13:58:49 -881.105227 39.512443 BFGS: 356 13:58:51 -896.086231 36.965124 BFGS: 357 13:58:53 -911.298208 39.701407 BFGS: 358 13:58:55 -926.563028 42.236360 BFGS: 359 13:58:56 -941.809795 44.488808 BFGS: 360 13:58:57 -957.035200 46.519589 BFGS: 361 13:58:59 -972.254492 48.417524 BFGS: 362 13:59:01 -987.463259 50.106263 BFGS: 363 13:59:02 -1002.682744 51.647844 BFGS: 364 13:59:04 -1017.903402 53.025875 BFGS: 365 13:59:06 -1033.108053 54.260037 BFGS: 366 13:59:08 -1048.271539 55.348381 BFGS: 367 13:59:09 -1063.359778 56.285561 BFGS: 368 13:59:11 -1078.334432 57.089373 BFGS: 369 13:59:13 -1093.149278 57.699598 BFGS: 370 13:59:15 -1107.736827 58.144204 BFGS: 371 13:59:17 -1122.016964 58.368624 BFGS: 372 13:59:18 -1136.014233 58.417633 BFGS: 373 13:59:20 -1149.725000 58.255580 BFGS: 374 13:59:22 -1163.138637 57.911827 BFGS: 375 13:59:24 -1176.208718 57.365236 BFGS: 376 13:59:26 -1188.885321 56.603823 BFGS: 377 13:59:28 -1201.083957 55.585939 BFGS: 378 13:59:30 -1212.740568 54.327797 BFGS: 379 13:59:32 -1223.744399 52.739802 BFGS: 380 13:59:34 -1233.994646 50.858396 BFGS: 381 13:59:36 -1243.359424 48.638556 BFGS: 382 13:59:38 -1251.699564 46.029151 BFGS: 383 13:59:40 -1258.871842 42.966393 BFGS: 384 13:59:42 -1264.731723 39.446020 BFGS: 385 13:59:45 -1269.142921 35.431157 BFGS: 386 13:59:47 -1272.096288 36.058706 BFGS: 387 13:59:49 -1273.725572 38.717653 BFGS: 388 13:59:51 -1275.153508 39.707359 BFGS: 389 13:59:54 -1276.357780 39.048719 BFGS: 390 13:59:56 -1276.897434 37.866413 BFGS: 391 13:59:58 -1277.145111 36.885181 BFGS: 392 14:00:00 -1277.249429 36.225358 BFGS: 393 14:00:02 -1277.291607 35.816964 BFGS: 394 14:00:04 -1277.308330 35.570607 BFGS: 395 14:00:06 -1277.314867 35.428316 BFGS: 396 14:00:08 -1277.317405 35.341756 BFGS: 397 14:00:10 -1277.318377 35.297042 BFGS: 398 14:00:12 -1277.318739 35.263002 BFGS: 399 14:00:14 -1277.318843 35.255611 BFGS: 400 14:00:16 -1277.319166 35.233923 BFGS: 401 14:00:18 -1277.319540 35.219942 BFGS: 402 14:00:20 -1277.321001 35.186346 BFGS: 403 14:00:22 -1277.324345 35.140010 BFGS: 404 14:00:25 -1277.333567 35.070451 BFGS: 405 14:00:27 -1277.357189 35.381420 BFGS: 406 14:00:29 -1277.419308 35.879780 BFGS: 407 14:00:30 -1277.580623 36.661204 BFGS: 408 14:00:32 -1277.999730 37.869116 BFGS: 409 14:00:34 -1279.080695 39.674315 BFGS: 410 14:00:37 -1281.847115 42.201459 BFGS: 411 14:00:39 -1288.862762 45.411537 BFGS: 412 14:00:41 -1302.334656 47.743817 BFGS: 413 14:00:43 -1313.591697 48.324140 BFGS: 414 14:00:45 -1324.470017 48.323786 BFGS: 415 14:00:47 -1335.348828 48.102120 BFGS: 416 14:00:49 -1346.664607 47.745535 BFGS: 417 14:00:52 -1358.719118 47.413310 BFGS: 418 14:00:54 -1371.555574 47.046711 BFGS: 419 14:00:56 -1385.119343 46.583022 BFGS: 420 14:00:58 -1399.338845 46.082135 BFGS: 421 14:01:00 -1414.089019 45.271681 BFGS: 422 14:01:03 -1429.169930 44.095005 BFGS: 423 14:01:05 -1443.991972 42.334764 BFGS: 424 14:01:08 -1458.008876 39.720813 BFGS: 425 14:01:10 -1470.204680 35.799671 BFGS: 426 14:01:12 -1478.878258 29.840900 BFGS: 427 14:01:15 -1482.618629 26.090310 BFGS: 428 14:01:17 -1486.970420 26.951223 BFGS: 429 14:01:19 -1493.870505 28.718890 BFGS: 430 14:01:22 -1495.528775 26.926994 BFGS: 431 14:01:25 -1498.013349 22.012092 BFGS: 432 14:01:27 -1499.541111 16.911251 BFGS: 433 14:01:30 -1500.244845 11.818099 BFGS: 434 14:01:33 -1500.276027 12.263175 BFGS: 435 14:01:35 -1500.285187 12.569751 BFGS: 436 14:01:38 -1500.288685 12.786446 BFGS: 437 14:01:40 -1500.289990 12.889118 BFGS: 438 14:01:43 -1500.290456 12.993319 BFGS: 439 14:01:45 -1500.290476 12.995932 BFGS: 440 14:01:48 -1500.291498 13.082470 BFGS: 441 14:01:50 -1500.293311 13.171930 BFGS: 442 14:01:53 -1500.298935 13.342640 BFGS: 443 14:01:55 -1500.312762 13.597680 BFGS: 444 14:01:58 -1500.349757 14.015121 BFGS: 445 14:02:01 -1500.445405 14.679711 BFGS: 446 14:02:03 -1500.694949 15.696912 BFGS: 447 14:02:06 -1501.338604 17.302708 BFGS: 448 14:02:08 -1502.982474 19.776438 BFGS: 449 14:02:11 -1507.049860 23.184559 BFGS: 450 14:02:13 -1513.292657 26.268528 BFGS: 451 14:02:16 -1521.091185 28.384869 BFGS: 452 14:02:19 -1530.250963 29.758288 BFGS: 453 14:02:21 -1540.438070 30.085768 BFGS: 454 14:02:23 -1550.929770 28.624250 BFGS: 455 14:02:26 -1561.297775 23.929080 BFGS: 456 14:02:28 -1567.783016 18.251834 BFGS: 457 14:02:31 -1572.307012 12.587964 BFGS: 458 14:02:33 -1575.012452 6.370183 BFGS: 459 14:02:36 -1575.913114 0.573860 BFGS: 460 14:02:39 -1575.919933 0.024422 BFGS: 461 14:02:41 -1575.919960 0.015828 BFGS: 462 14:02:44 -1575.919968 0.003159 BFGS: 463 14:02:46 -1575.919968 0.000450 BFGS: 464 14:02:49 -1575.919968 0.000126 BFGS: 465 14:02:51 -1575.919968 0.000012 BFGS: 466 14:02:54 -1575.919968 0.000001 BFGS: 467 14:02:56 -1575.919968 0.000000 BFGS: 468 14:02:59 -1575.919968 0.000000 Minimization converged after 468 steps. Maximum force component: 1.3215496156759429e-08 eV/Angstrom Maximum stress component: 1.4444508802258543e-09 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 = [[0.21702912 0. 0.25 ] [0.28297088 0. 0.75 ] [0.78297088 0.5 0.25 ] [0.71702912 0.5 0.75 ] [0.25 0.21702912 0. ] [0.75 0.28297088 0. ] [0.25 0.78297088 0.5 ] [0.75 0.71702912 0.5 ] [0. 0.25 0.21702912] [0. 0.75 0.28297088] [0.5 0.25 0.78297088] [0.5 0.75 0.71702912] [0.89516959 0.35361268 0.5279101 ] [0.60483041 0.64638732 0.0279101 ] [0.10483041 0.85361268 0.9720899 ] [0.39516959 0.14638732 0.4720899 ] [0.5279101 0.89516959 0.35361268] [0.0279101 0.60483041 0.64638732] [0.9720899 0.10483041 0.85361268] [0.4720899 0.39516959 0.14638732] [0.35361268 0.5279101 0.89516959] [0.64638732 0.0279101 0.60483041] [0.85361268 0.9720899 0.10483041] [0.14638732 0.4720899 0.39516959] [0.39516959 0.85361268 0.0279101 ] [0.10483041 0.14638732 0.5279101 ] [0.60483041 0.35361268 0.4720899 ] [0.89516959 0.64638732 0.9720899 ] [0.0279101 0.39516959 0.85361268] [0.5279101 0.10483041 0.14638732] [0.4720899 0.60483041 0.35361268] [0.9720899 0.89516959 0.64638732] [0.85361268 0.0279101 0.39516959] [0.14638732 0.5279101 0.10483041] [0.35361268 0.4720899 0.60483041] [0.64638732 0.9720899 0.89516959]] cellpar = Cell([4.098334411497533, 4.098334411497533, 4.098334411497533]) forces = [[-1.32154962e-08 -6.89710036e-29 3.44855018e-29] [ 1.32154962e-08 0.00000000e+00 -1.29320632e-29] [ 1.32154962e-08 8.62137545e-29 0.00000000e+00] [-1.32154962e-08 -5.17282527e-29 0.00000000e+00] [ 3.44855018e-29 -1.32154962e-08 6.89710036e-29] [-3.44855018e-29 1.32154962e-08 1.72427509e-29] [ 0.00000000e+00 1.32154962e-08 -3.44855018e-29] [-3.44855018e-29 -1.32154962e-08 -3.44855018e-29] [ 6.89710036e-29 3.44855018e-29 -1.32154962e-08] [ 1.72427509e-29 -3.44855018e-29 1.32154962e-08] [-3.44855018e-29 0.00000000e+00 1.32154962e-08] [-4.31068773e-29 -3.44855018e-29 -1.32154962e-08] [-6.80012655e-09 1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 -1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 1.86314614e-09 1.09147093e-09] [-6.80012655e-09 -1.86314614e-09 1.09147093e-09] [-1.09147093e-09 -6.80012655e-09 1.86314614e-09] [-1.09147093e-09 6.80012655e-09 -1.86314614e-09] [ 1.09147093e-09 6.80012655e-09 1.86314614e-09] [ 1.09147093e-09 -6.80012655e-09 -1.86314614e-09] [ 1.86314614e-09 -1.09147093e-09 -6.80012655e-09] [-1.86314614e-09 -1.09147093e-09 6.80012655e-09] [ 1.86314614e-09 1.09147093e-09 6.80012655e-09] [-1.86314614e-09 1.09147093e-09 -6.80012655e-09] [-6.80012655e-09 1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 -1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 1.86314614e-09 1.09147093e-09] [-6.80012655e-09 -1.86314614e-09 1.09147093e-09] [-1.09147093e-09 -6.80012655e-09 1.86314614e-09] [-1.09147093e-09 6.80012655e-09 -1.86314614e-09] [ 1.09147093e-09 6.80012655e-09 1.86314614e-09] [ 1.09147093e-09 -6.80012655e-09 -1.86314614e-09] [ 1.86314614e-09 -1.09147093e-09 -6.80012655e-09] [-1.86314614e-09 -1.09147093e-09 6.80012655e-09] [ 1.86314614e-09 1.09147093e-09 6.80012655e-09] [-1.86314614e-09 1.09147093e-09 -6.80012655e-09]] stress = [1.44445088e-09 1.44445088e-09 1.44445088e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.77555467559205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0