element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_14_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1702', '0.79013646', '1.1027195', '118.0594', '0.84074191', '0.99737673', '0.97999436', '0.72168077', '0.80976473', '0.86474368', '0.79935321', '0.18189153', '0.075242071'] Parameter values for parameter set 1: ['7.1001', '0.70591963', '0.96874692', '128.6149', '0.14623711', '0.99733928', '0.15927647', '0.16074547', '0.81527737', '0.28245846', '0.27851442', '0.17611624', '0.19687085'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.88075319 0.99737673 0.86074755] [0.99219341 0.80976473 0.85693709] [0.64886907 0.18189153 0.72411114]] spacegroup = 14 cell = [[6.6985, 0, 0], [0, 4.8753, 0], [-9.4340156494458, 0, 5.5307217626647]] ========================================= Step Time Energy fmax BFGS: 0 17:01:44 5.862498 178.040264 BFGS: 1 17:01:44 -55.689726 62.195848 BFGS: 2 17:01:44 -63.401246 61.022341 BFGS: 3 17:01:45 -69.942395 67.048526 BFGS: 4 17:01:45 -82.007557 30.639042 BFGS: 5 17:01:46 -83.670288 17.856768 BFGS: 6 17:01:46 -84.551709 9.075983 BFGS: 7 17:01:46 -84.857138 3.859995 BFGS: 8 17:01:47 -84.980053 1.659995 BFGS: 9 17:01:47 -85.068277 3.058910 BFGS: 10 17:01:47 -85.221931 4.378784 BFGS: 11 17:01:48 -85.379413 5.410392 BFGS: 12 17:01:48 -85.538016 6.365591 BFGS: 13 17:01:49 -85.699743 7.228566 BFGS: 14 17:01:49 -85.866232 8.002646 BFGS: 15 17:01:49 -86.039074 8.692801 BFGS: 16 17:01:50 -86.219914 9.303503 BFGS: 17 17:01:50 -86.410535 9.838380 BFGS: 18 17:01:50 -86.613392 10.292472 BFGS: 19 17:01:51 -86.830335 10.681364 BFGS: 20 17:01:51 -87.063976 10.996863 BFGS: 21 17:01:52 -87.317937 11.242482 BFGS: 22 17:01:52 -87.597216 11.409941 BFGS: 23 17:01:53 -87.907756 11.496227 BFGS: 24 17:01:53 -88.257895 11.493917 BFGS: 25 17:01:53 -88.659346 11.381552 BFGS: 26 17:01:54 -89.125992 11.159459 BFGS: 27 17:01:54 -89.679086 10.794651 BFGS: 28 17:01:55 -90.349245 10.274712 BFGS: 29 17:01:55 -91.176634 10.004051 BFGS: 30 17:01:56 -92.216671 10.325525 BFGS: 31 17:01:56 -93.544412 10.678580 BFGS: 32 17:01:57 -95.272524 11.104318 BFGS: 33 17:01:57 -97.555449 11.673607 BFGS: 34 17:01:58 -100.572891 12.489083 BFGS: 35 17:01:58 -103.996789 13.535991 BFGS: 36 17:01:59 -107.897751 14.832864 BFGS: 37 17:01:59 -112.359279 16.248372 BFGS: 38 17:02:00 -117.354566 17.272948 BFGS: 39 17:02:00 -122.544282 16.515095 BFGS: 40 17:02:01 -127.130284 10.586375 BFGS: 41 17:02:02 -129.758065 6.531877 BFGS: 42 17:02:02 -131.598129 8.367085 BFGS: 43 17:02:03 -133.421470 10.468738 BFGS: 44 17:02:03 -135.420656 11.067953 BFGS: 45 17:02:04 -137.318389 12.260251 BFGS: 46 17:02:04 -139.367682 13.461568 BFGS: 47 17:02:05 -141.318128 14.310976 BFGS: 48 17:02:05 -143.426180 15.174734 BFGS: 49 17:02:06 -145.528869 15.790951 BFGS: 50 17:02:06 -147.445032 16.083400 BFGS: 51 17:02:07 -149.385344 16.196361 BFGS: 52 17:02:08 -151.124733 16.091774 BFGS: 53 17:02:08 -152.869563 15.738816 BFGS: 54 17:02:09 -154.458702 15.252472 BFGS: 55 17:02:10 -156.026476 14.583363 BFGS: 56 17:02:10 -157.575952 13.805423 BFGS: 57 17:02:11 -159.163986 12.888906 BFGS: 58 17:02:12 -160.823962 13.306010 BFGS: 59 17:02:13 -162.606183 13.949035 BFGS: 60 17:02:13 -164.402321 14.591650 BFGS: 61 17:02:14 -166.184888 15.199045 BFGS: 62 17:02:15 -167.944369 15.773927 BFGS: 63 17:02:16 -169.699120 16.335995 BFGS: 64 17:02:16 -171.477840 16.894470 BFGS: 65 17:02:17 -173.310363 17.460621 BFGS: 66 17:02:18 -175.224783 18.030521 BFGS: 67 17:02:19 -177.248707 18.607361 BFGS: 68 17:02:20 -179.402275 19.176512 BFGS: 69 17:02:20 -181.689829 19.741475 BFGS: 70 17:02:21 -184.112555 20.301919 BFGS: 71 17:02:22 -186.672942 21.956568 BFGS: 72 17:02:23 -189.353067 23.696637 BFGS: 73 17:02:24 -192.147398 25.281698 BFGS: 74 17:02:24 -195.017574 26.591841 BFGS: 75 17:02:25 -197.952685 27.243038 BFGS: 76 17:02:26 -200.922603 27.130460 BFGS: 77 17:02:27 -203.828679 25.699559 BFGS: 78 17:02:28 -206.326533 22.675978 BFGS: 79 17:02:29 -207.502612 20.655441 BFGS: 80 17:02:30 -207.915783 19.463351 BFGS: 81 17:02:31 -208.320113 18.120876 BFGS: 82 17:02:32 -208.693307 17.009127 BFGS: 83 17:02:33 -209.049644 16.063917 BFGS: 84 17:02:34 -209.396067 15.252192 BFGS: 85 17:02:35 -209.737425 14.547708 BFGS: 86 17:02:36 -210.077138 13.914661 BFGS: 87 17:02:37 -210.417063 13.324763 BFGS: 88 17:02:38 -210.760547 12.750068 BFGS: 89 17:02:39 -211.110110 12.194976 BFGS: 90 17:02:40 -211.469211 11.652726 BFGS: 91 17:02:41 -211.841130 11.217691 BFGS: 92 17:02:41 -212.228376 11.045126 BFGS: 93 17:02:42 -212.633916 10.859153 BFGS: 94 17:02:43 -213.064034 10.664359 BFGS: 95 17:02:44 -213.522137 10.448835 BFGS: 96 17:02:45 -214.012591 10.214003 BFGS: 97 17:02:46 -214.542317 9.967050 BFGS: 98 17:02:47 -215.118811 9.684326 BFGS: 99 17:02:48 -215.750076 9.384903 BFGS: 100 17:02:49 -216.445202 9.072663 BFGS: 101 17:02:50 -217.214963 8.753458 BFGS: 102 17:02:51 -218.069326 8.428174 BFGS: 103 17:02:52 -219.019716 8.106437 BFGS: 104 17:02:53 -220.078635 7.809407 BFGS: 105 17:02:54 -221.256259 7.548557 BFGS: 106 17:02:55 -222.565972 8.409046 BFGS: 107 17:02:56 -224.021489 9.601853 BFGS: 108 17:02:57 -225.632893 10.859250 BFGS: 109 17:02:58 -227.413718 12.222011 BFGS: 110 17:02:59 -229.376321 13.680911 BFGS: 111 17:03:00 -231.533375 15.191028 BFGS: 112 17:03:01 -233.894145 16.779646 BFGS: 113 17:03:02 -236.470475 18.461363 BFGS: 114 17:03:04 -239.269543 20.198381 BFGS: 115 17:03:05 -242.299013 21.973067 BFGS: 116 17:03:06 -245.569102 23.836297 BFGS: 117 17:03:07 -249.082581 25.681385 BFGS: 118 17:03:08 -252.842378 27.530531 BFGS: 119 17:03:09 -256.845506 29.384568 BFGS: 120 17:03:10 -261.073537 31.178775 BFGS: 121 17:03:12 -265.475376 32.863116 BFGS: 122 17:03:13 -269.950851 34.398096 BFGS: 123 17:03:14 -274.280297 35.646317 BFGS: 124 17:03:16 -278.287049 36.576067 BFGS: 125 17:03:17 -281.878155 37.244798 BFGS: 126 17:03:18 -285.069548 37.631988 BFGS: 127 17:03:19 -287.982498 37.836491 BFGS: 128 17:03:21 -290.744100 37.848708 BFGS: 129 17:03:22 -293.445631 37.745082 BFGS: 130 17:03:24 -296.134211 37.499401 BFGS: 131 17:03:25 -298.831287 37.112343 BFGS: 132 17:03:26 -301.538394 36.541951 BFGS: 133 17:03:28 -304.250416 35.701511 BFGS: 134 17:03:29 -306.953692 34.583450 BFGS: 135 17:03:31 -309.613250 32.962357 BFGS: 136 17:03:32 -312.177336 30.742390 BFGS: 137 17:03:34 -314.569453 28.354177 BFGS: 138 17:03:35 -316.711035 29.902945 BFGS: 139 17:03:37 -318.546013 30.715753 BFGS: 140 17:03:38 -320.090786 30.708196 BFGS: 141 17:03:40 -321.430906 29.756400 BFGS: 142 17:03:41 -322.699557 27.740852 BFGS: 143 17:03:43 -323.726414 25.192183 BFGS: 144 17:03:44 -324.595398 23.747423 BFGS: 145 17:03:46 -325.379331 24.079610 BFGS: 146 17:03:47 -326.109740 24.022969 BFGS: 147 17:03:49 -326.807334 24.091106 BFGS: 148 17:03:51 -327.481667 23.989598 BFGS: 149 17:03:52 -328.144927 23.919465 BFGS: 150 17:03:54 -328.798836 23.866864 BFGS: 151 17:03:56 -329.451636 23.784165 BFGS: 152 17:03:57 -330.105419 23.735961 BFGS: 153 17:03:59 -330.761626 23.673157 BFGS: 154 17:04:01 -331.420488 23.605478 BFGS: 155 17:04:02 -332.092725 23.560519 BFGS: 156 17:04:04 -332.783462 23.671672 BFGS: 157 17:04:06 -333.500636 24.804734 BFGS: 158 17:04:07 -334.248863 26.008819 BFGS: 159 17:04:08 -335.031867 27.059610 BFGS: 160 17:04:10 -335.862586 28.318505 BFGS: 161 17:04:12 -336.749341 29.119531 BFGS: 162 17:04:14 -337.717090 31.180576 BFGS: 163 17:04:15 -338.682652 33.384466 BFGS: 164 17:04:17 -339.654668 35.709945 BFGS: 165 17:04:19 -340.626055 38.147290 BFGS: 166 17:04:21 -341.597343 40.673467 BFGS: 167 17:04:22 -342.565741 43.268653 BFGS: 168 17:04:24 -343.530792 45.887249 BFGS: 169 17:04:26 -344.494312 48.449014 BFGS: 170 17:04:27 -345.462168 50.848616 BFGS: 171 17:04:28 -346.437773 52.997946 BFGS: 172 17:04:30 -347.420349 54.862430 BFGS: 173 17:04:31 -348.421740 56.412419 BFGS: 174 17:04:33 -349.427399 57.760859 BFGS: 175 17:04:34 -350.443221 58.928755 BFGS: 176 17:04:36 -351.464617 59.970212 BFGS: 177 17:04:38 -352.497315 60.856775 BFGS: 178 17:04:39 -353.558748 61.524325 BFGS: 179 17:04:41 -354.638989 62.072632 BFGS: 180 17:04:43 -355.750315 62.377205 BFGS: 181 17:04:44 -356.914796 62.396993 BFGS: 182 17:04:46 -358.117325 62.157738 BFGS: 183 17:04:47 -359.364834 61.547612 BFGS: 184 17:04:49 -360.632035 60.603106 BFGS: 185 17:04:50 -361.927364 59.322108 BFGS: 186 17:04:52 -363.247264 57.827699 BFGS: 187 17:04:53 -364.587796 56.234856 BFGS: 188 17:04:55 -365.944742 54.575904 BFGS: 189 17:04:57 -367.318446 52.857239 BFGS: 190 17:04:58 -368.697451 51.103875 BFGS: 191 17:05:00 -370.077109 49.314931 BFGS: 192 17:05:02 -371.450047 47.479683 BFGS: 193 17:05:04 -372.800738 45.625819 BFGS: 194 17:05:05 -374.137848 43.680768 BFGS: 195 17:05:07 -375.446122 41.677712 BFGS: 196 17:05:09 -376.716580 39.622641 BFGS: 197 17:05:11 -377.937686 37.518816 BFGS: 198 17:05:12 -379.113827 35.322871 BFGS: 199 17:05:13 -380.238240 33.085279 BFGS: 200 17:05:15 -381.296557 30.819210 BFGS: 201 17:05:16 -382.293311 28.587532 BFGS: 202 17:05:17 -383.214857 28.763503 BFGS: 203 17:05:18 -384.072822 29.004371 BFGS: 204 17:05:20 -384.849802 29.536309 BFGS: 205 17:05:21 -385.587927 29.705772 BFGS: 206 17:05:22 -386.237706 30.654499 BFGS: 207 17:05:23 -386.880267 30.719184 BFGS: 208 17:05:25 -387.451177 31.602413 BFGS: 209 17:05:26 -388.008503 32.061513 BFGS: 210 17:05:28 -388.529437 32.728629 BFGS: 211 17:05:29 -389.029090 33.301094 BFGS: 212 17:05:30 -389.500704 33.905754 BFGS: 213 17:05:31 -389.948338 34.444106 BFGS: 214 17:05:33 -390.422424 35.006732 BFGS: 215 17:05:34 -390.887135 35.641168 BFGS: 216 17:05:35 -391.830660 34.144030 BFGS: 217 17:05:36 -392.564408 34.799265 BFGS: 218 17:05:37 -393.379506 35.673180 BFGS: 219 17:05:38 -394.338984 36.638235 BFGS: 220 17:05:40 -395.450914 37.693836 BFGS: 221 17:05:41 -396.721545 38.749796 BFGS: 222 17:05:42 -398.152986 39.824786 BFGS: 223 17:05:43 -399.766197 40.825176 BFGS: 224 17:05:45 -401.565647 41.768883 BFGS: 225 17:05:46 -403.567527 42.654102 BFGS: 226 17:05:47 -405.773570 43.472006 BFGS: 227 17:05:48 -408.200246 44.185919 BFGS: 228 17:05:49 -410.836030 44.829736 BFGS: 229 17:05:51 -413.669651 45.356898 BFGS: 230 17:05:52 -416.669872 45.754969 BFGS: 231 17:05:53 -419.793955 45.974007 BFGS: 232 17:05:54 -422.975470 45.968144 BFGS: 233 17:05:55 -426.089647 45.678295 BFGS: 234 17:05:57 -429.014547 44.932971 BFGS: 235 17:05:58 -431.549851 43.847220 BFGS: 236 17:05:59 -433.541955 42.588434 BFGS: 237 17:06:01 -435.070610 41.489290 BFGS: 238 17:06:02 -436.348604 40.572551 BFGS: 239 17:06:03 -437.561328 39.796902 BFGS: 240 17:06:05 -438.743943 39.063537 BFGS: 241 17:06:06 -439.996781 38.291191 BFGS: 242 17:06:07 -441.363028 37.528264 BFGS: 243 17:06:09 -442.866789 36.763118 BFGS: 244 17:06:10 -444.519627 36.092531 BFGS: 245 17:06:11 -446.340472 35.419916 BFGS: 246 17:06:12 -448.336635 34.910231 BFGS: 247 17:06:14 -450.522088 34.434308 BFGS: 248 17:06:15 -452.900827 34.135214 BFGS: 249 17:06:16 -455.485949 34.290888 BFGS: 250 17:06:18 -458.276361 35.435397 BFGS: 251 17:06:19 -461.284492 36.716661 BFGS: 252 17:06:20 -464.488963 37.993577 BFGS: 253 17:06:21 -467.910262 39.396477 BFGS: 254 17:06:23 -471.507395 40.772364 BFGS: 255 17:06:24 -475.298740 42.187453 BFGS: 256 17:06:25 -479.218006 43.512454 BFGS: 257 17:06:26 -483.295167 44.868929 BFGS: 258 17:06:28 -487.416658 45.904635 BFGS: 259 17:06:29 -491.672542 46.964154 BFGS: 260 17:06:30 -495.797690 47.364297 BFGS: 261 17:06:32 -499.095134 48.852708 BFGS: 262 17:06:33 -503.442533 48.850233 BFGS: 263 17:06:34 -507.747207 48.918599 BFGS: 264 17:06:35 -511.994747 48.849384 BFGS: 265 17:06:37 -516.168656 48.574217 BFGS: 266 17:06:38 -520.234029 48.134979 BFGS: 267 17:06:39 -524.188167 47.472660 BFGS: 268 17:06:40 -527.993597 46.666965 BFGS: 269 17:06:42 -531.628834 45.814212 BFGS: 270 17:06:43 -535.074141 44.861083 BFGS: 271 17:06:44 -538.291361 43.873592 BFGS: 272 17:06:46 -541.241236 42.923640 BFGS: 273 17:06:47 -543.884624 41.943526 BFGS: 274 17:06:48 -546.172994 41.006423 BFGS: 275 17:06:49 -548.008867 40.028400 BFGS: 276 17:06:51 -549.420309 39.247060 BFGS: 277 17:06:52 -550.841841 38.943291 BFGS: 278 17:06:53 -552.701187 39.582231 BFGS: 279 17:06:54 -554.546324 40.213283 BFGS: 280 17:06:56 -556.340592 40.982972 BFGS: 281 17:06:57 -558.177302 41.349733 BFGS: 282 17:06:58 -559.941593 42.010160 BFGS: 283 17:06:59 -561.773421 42.038400 BFGS: 284 17:07:00 -563.519913 42.495778 BFGS: 285 17:07:02 -565.311080 42.399145 BFGS: 286 17:07:03 -567.053298 42.491959 BFGS: 287 17:07:04 -568.809708 42.280687 BFGS: 288 17:07:05 -570.547804 42.041236 BFGS: 289 17:07:07 -572.307194 41.547312 BFGS: 290 17:07:08 -574.082494 40.954746 BFGS: 291 17:07:09 -575.920946 40.110407 BFGS: 292 17:07:10 -577.834256 39.149985 BFGS: 293 17:07:12 -579.904580 38.015609 BFGS: 294 17:07:13 -582.186847 37.036052 BFGS: 295 17:07:14 -584.811686 36.359879 BFGS: 296 17:07:15 -587.220076 36.425205 BFGS: 297 17:07:16 -589.382790 36.953636 BFGS: 298 17:07:18 -591.392102 37.709326 BFGS: 299 17:07:19 -593.298937 38.537589 BFGS: 300 17:07:20 -595.116135 39.363174 BFGS: 301 17:07:21 -596.863413 40.121089 BFGS: 302 17:07:23 -598.544487 40.795404 BFGS: 303 17:07:24 -600.170394 41.350691 BFGS: 304 17:07:25 -601.744127 41.765529 BFGS: 305 17:07:26 -603.272956 42.005029 BFGS: 306 17:07:28 -604.753800 42.065768 BFGS: 307 17:07:29 -606.192152 41.898001 BFGS: 308 17:07:30 -607.586549 41.483858 BFGS: 309 17:07:32 -608.938450 40.784873 BFGS: 310 17:07:33 -610.244308 39.763831 BFGS: 311 17:07:34 -611.503740 38.378630 BFGS: 312 17:07:35 -612.711638 36.567706 BFGS: 313 17:07:37 -613.865485 34.275091 BFGS: 314 17:07:38 -614.959738 31.399345 BFGS: 315 17:07:39 -615.994111 27.847086 BFGS: 316 17:07:41 -616.971770 25.921809 BFGS: 317 17:07:42 -617.920541 28.462901 BFGS: 318 17:07:43 -618.925279 31.626227 BFGS: 319 17:07:45 -619.999245 33.628101 BFGS: 320 17:07:46 -621.594253 33.470835 BFGS: 321 17:07:47 -622.657519 31.733918 BFGS: 322 17:07:49 -623.630055 28.881322 BFGS: 323 17:07:50 -624.370786 26.609340 BFGS: 324 17:07:52 -625.099550 26.757051 BFGS: 325 17:07:53 -625.782741 26.377350 BFGS: 326 17:07:54 -626.440131 25.609406 BFGS: 327 17:07:56 -627.061602 24.561472 BFGS: 328 17:07:57 -627.650040 23.326736 BFGS: 329 17:07:58 -628.214971 21.904052 BFGS: 330 17:08:00 -628.779280 20.237211 BFGS: 331 17:08:01 -629.380462 19.782254 BFGS: 332 17:08:02 -630.078974 20.787199 BFGS: 333 17:08:04 -630.960678 20.677857 BFGS: 334 17:08:05 -632.079529 17.686000 BFGS: 335 17:08:06 -633.011529 16.015889 BFGS: 336 17:08:08 -633.917040 10.913079 BFGS: 337 17:08:09 -634.339308 7.618437 BFGS: 338 17:08:10 -634.527299 6.141184 BFGS: 339 17:08:12 -634.590933 5.177346 BFGS: 340 17:08:13 -634.742407 3.725030 BFGS: 341 17:08:14 -634.799565 3.376609 BFGS: 342 17:08:16 -634.854935 3.518557 BFGS: 343 17:08:17 -634.898627 3.717693 BFGS: 344 17:08:18 -634.935836 4.007469 BFGS: 345 17:08:19 -634.971485 4.138982 BFGS: 346 17:08:21 -635.007426 4.239462 BFGS: 347 17:08:22 -635.045509 4.304613 BFGS: 348 17:08:23 -635.099302 4.177501 BFGS: 349 17:08:25 -635.162965 3.981189 BFGS: 350 17:08:26 -635.239595 3.724784 BFGS: 351 17:08:27 -635.332751 3.423330 BFGS: 352 17:08:28 -635.447515 3.190803 BFGS: 353 17:08:30 -635.582979 3.434685 BFGS: 354 17:08:31 -635.737650 3.819885 BFGS: 355 17:08:32 -635.913752 4.128749 BFGS: 356 17:08:34 -636.109707 4.467069 BFGS: 357 17:08:35 -636.325315 4.811898 BFGS: 358 17:08:36 -636.561314 5.190703 BFGS: 359 17:08:38 -636.816844 5.530178 BFGS: 360 17:08:39 -637.091051 5.865228 BFGS: 361 17:08:40 -637.382787 6.199966 BFGS: 362 17:08:42 -637.690901 6.700077 BFGS: 363 17:08:43 -638.013844 7.152381 BFGS: 364 17:08:44 -638.350810 7.542247 BFGS: 365 17:08:45 -638.702653 7.923772 BFGS: 366 17:08:47 -639.064239 8.253587 BFGS: 367 17:08:48 -639.432486 8.482697 BFGS: 368 17:08:49 -639.804426 8.638882 BFGS: 369 17:08:51 -640.177043 8.708425 BFGS: 370 17:08:52 -640.546920 8.712811 BFGS: 371 17:08:53 -640.911468 8.667997 BFGS: 372 17:08:54 -641.268708 8.500906 BFGS: 373 17:08:55 -641.614627 8.211443 BFGS: 374 17:08:57 -641.945395 7.856198 BFGS: 375 17:08:58 -642.257773 7.376567 BFGS: 376 17:08:59 -642.547814 7.002810 BFGS: 377 17:09:00 -642.812238 7.369483 BFGS: 378 17:09:01 -643.047452 7.714419 BFGS: 379 17:09:03 -643.250411 8.036218 BFGS: 380 17:09:04 -643.418228 8.311935 BFGS: 381 17:09:05 -643.549561 8.544923 BFGS: 382 17:09:06 -643.645126 8.680350 BFGS: 383 17:09:08 -643.716216 8.755955 BFGS: 384 17:09:09 -643.768444 8.477718 BFGS: 385 17:09:10 -643.848445 8.431346 BFGS: 386 17:09:11 -643.959676 7.351052 BFGS: 387 17:09:12 -644.055714 7.704453 BFGS: 388 17:09:14 -644.134320 7.747586 BFGS: 389 17:09:15 -644.176336 7.512469 BFGS: 390 17:09:16 -644.217035 7.273277 BFGS: 391 17:09:17 -644.264407 7.304180 BFGS: 392 17:09:19 -644.327669 7.073853 BFGS: 393 17:09:20 -644.422021 6.462230 BFGS: 394 17:09:21 -644.581723 5.977314 BFGS: 395 17:09:22 -644.793701 6.197757 BFGS: 396 17:09:24 -645.009419 4.228680 BFGS: 397 17:09:25 -645.129036 2.332912 BFGS: 398 17:09:26 -645.160398 0.801593 BFGS: 399 17:09:27 -645.164293 0.318790 BFGS: 400 17:09:29 -645.165021 0.106184 BFGS: 401 17:09:30 -645.165166 0.050896 BFGS: 402 17:09:31 -645.165188 0.027593 BFGS: 403 17:09:33 -645.165191 0.007735 BFGS: 404 17:09:34 -645.165191 0.002793 BFGS: 405 17:09:35 -645.165191 0.000972 BFGS: 406 17:09:36 -645.165191 0.000306 BFGS: 407 17:09:38 -645.165191 0.000086 BFGS: 408 17:09:39 -645.165191 0.000014 BFGS: 409 17:09:40 -645.165191 0.000003 BFGS: 410 17:09:41 -645.165191 0.000001 BFGS: 411 17:09:43 -645.165191 0.000000 BFGS: 412 17:09:44 -645.165191 0.000000 BFGS: 413 17:09:45 -645.165191 0.000000 BFGS: 414 17:09:47 -645.165191 0.000000 Minimization converged after 414 steps. Maximum force component: 1.868053669965094e-08 eV/Angstrom Maximum stress component: 6.793373298318919e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.70352662e-13 2.50000000e-01 8.75000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [6.72351064e-13 2.50000000e-01 3.75000000e-01] [3.45491838e-01 7.50000000e-01 9.61372960e-01] [6.54508162e-01 2.50000000e-01 5.38627040e-01] [6.54508162e-01 2.50000000e-01 3.86270404e-02] [3.45491838e-01 7.50000000e-01 4.61372960e-01] [3.45491838e-01 2.50000000e-01 7.11372960e-01] [6.54508162e-01 7.50000000e-01 7.88627040e-01] [6.54508162e-01 7.50000000e-01 2.88627040e-01] [3.45491838e-01 2.50000000e-01 2.11372960e-01]] cellpar = Cell([[2.2086581662915217, 2.988610412514194e-17, 1.780572593292947], [-7.483975446608962e-18, 1.9199011673593962, 5.177553274391215e-17], [-3.2792962244755035, 1.9745981402822495e-17, 1.9975730879421938]]) forces = [[-1.86805367e-08 7.71045366e-09 8.23139489e-09] [ 1.86805367e-08 7.71045366e-09 -8.23139489e-09] [ 1.86805367e-08 -7.71045366e-09 -8.23139489e-09] [-1.86805367e-08 -7.71045366e-09 8.23139489e-09] [-1.18361543e-09 1.25644193e-09 6.50219801e-09] [ 1.18361543e-09 1.25644193e-09 -6.50219801e-09] [ 1.18361543e-09 -1.25644193e-09 -6.50219801e-09] [-1.18361543e-09 -1.25644193e-09 6.50219801e-09] [ 1.07773709e-08 -4.91673663e-09 -3.40414631e-09] [-1.07773709e-08 -4.91673663e-09 3.40414631e-09] [-1.07773709e-08 4.91673663e-09 3.40414631e-09] [ 1.07773709e-08 4.91673663e-09 -3.40414631e-09]] stress = [-2.45486772e-10 6.79337330e-10 1.74473432e-10 2.08919790e-27 6.34276633e-10 -1.21748986e-27] energy per atom = -53.763765920832554 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.85376289 0.99733928 0.98696064] [0.83925453 0.81527737 0.87828701] [0.72148558 0.17611624 0.08164357]] spacegroup = 14 cell = [[6.0635, 0, 0], [0, 5.0121, 0], [2.7759618179143, 0, 6.2931447802734]] ========================================= Step Time Energy fmax BFGS: 0 17:09:57 5.566252 178.509422 BFGS: 1 17:09:57 -55.419646 62.415339 BFGS: 2 17:09:58 -62.330894 66.942948 BFGS: 3 17:09:58 -69.801402 66.182116 BFGS: 4 17:09:58 -76.752971 55.446672 BFGS: 5 17:09:58 -81.254911 25.987221 BFGS: 6 17:09:59 -83.486822 13.724191 BFGS: 7 17:09:59 -84.406129 4.317192 BFGS: 8 17:09:59 -84.692446 1.357519 BFGS: 9 17:09:59 -84.759134 2.011293 BFGS: 10 17:09:59 -84.901122 2.985520 BFGS: 11 17:10:00 -85.046772 3.770379 BFGS: 12 17:10:00 -85.196005 4.442843 BFGS: 13 17:10:00 -85.347248 5.040200 BFGS: 14 17:10:00 -85.499377 5.574689 BFGS: 15 17:10:01 -85.652028 6.141366 BFGS: 16 17:10:01 -85.804981 6.689580 BFGS: 17 17:10:01 -85.958455 7.208588 BFGS: 18 17:10:01 -86.111299 7.706224 BFGS: 19 17:10:02 -86.262457 8.180294 BFGS: 20 17:10:02 -86.410880 8.628995 BFGS: 21 17:10:02 -86.555842 9.050439 BFGS: 22 17:10:02 -86.697198 9.443284 BFGS: 23 17:10:03 -86.835616 9.807539 BFGS: 24 17:10:03 -86.973396 10.141778 BFGS: 25 17:10:03 -87.113519 10.454047 BFGS: 26 17:10:03 -87.259667 10.731995 BFGS: 27 17:10:03 -87.414226 10.974939 BFGS: 28 17:10:04 -87.583902 11.190348 BFGS: 29 17:10:04 -87.772136 11.369049 BFGS: 30 17:10:04 -87.983318 11.525372 BFGS: 31 17:10:04 -88.221665 11.655401 BFGS: 32 17:10:05 -88.492826 11.764107 BFGS: 33 17:10:05 -88.803692 11.857206 BFGS: 34 17:10:05 -89.162265 11.930536 BFGS: 35 17:10:05 -89.576206 11.991933 BFGS: 36 17:10:06 -90.056600 12.044087 BFGS: 37 17:10:06 -90.616788 12.088386 BFGS: 38 17:10:06 -91.274040 12.126601 BFGS: 39 17:10:06 -92.050436 12.160238 BFGS: 40 17:10:07 -92.975212 12.191398 BFGS: 41 17:10:07 -94.085091 12.225574 BFGS: 42 17:10:07 -95.417545 12.251490 BFGS: 43 17:10:08 -97.031919 12.286925 BFGS: 44 17:10:08 -98.973379 12.312479 BFGS: 45 17:10:08 -101.268989 12.336720 BFGS: 46 17:10:09 -103.866593 12.354435 BFGS: 47 17:10:09 -106.507001 12.344993 BFGS: 48 17:10:09 -108.560382 12.260006 BFGS: 49 17:10:10 -109.752104 12.042465 BFGS: 50 17:10:10 -110.574283 11.738500 BFGS: 51 17:10:10 -111.309328 11.406698 BFGS: 52 17:10:11 -112.017241 11.093281 BFGS: 53 17:10:11 -112.712291 10.947820 BFGS: 54 17:10:12 -113.399710 11.395322 BFGS: 55 17:10:12 -114.082618 11.787436 BFGS: 56 17:10:12 -114.761452 12.137112 BFGS: 57 17:10:13 -115.439382 12.454026 BFGS: 58 17:10:13 -116.117987 12.746110 BFGS: 59 17:10:13 -116.797026 13.019936 BFGS: 60 17:10:14 -117.476023 13.267351 BFGS: 61 17:10:14 -118.155841 13.492083 BFGS: 62 17:10:15 -118.835982 13.699171 BFGS: 63 17:10:15 -119.516376 13.893752 BFGS: 64 17:10:15 -120.200639 14.074959 BFGS: 65 17:10:16 -120.891024 14.243334 BFGS: 66 17:10:16 -121.590914 14.405869 BFGS: 67 17:10:16 -122.302045 14.561571 BFGS: 68 17:10:17 -123.027583 14.706506 BFGS: 69 17:10:17 -123.772155 14.852897 BFGS: 70 17:10:17 -124.538816 14.991362 BFGS: 71 17:10:18 -125.330257 15.124155 BFGS: 72 17:10:18 -126.152459 15.258327 BFGS: 73 17:10:19 -127.004445 15.383433 BFGS: 74 17:10:19 -127.881824 15.505373 BFGS: 75 17:10:19 -128.788693 15.615356 BFGS: 76 17:10:20 -129.725267 15.717732 BFGS: 77 17:10:20 -130.694428 15.814111 BFGS: 78 17:10:20 -131.701492 15.909181 BFGS: 79 17:10:21 -132.746689 15.997104 BFGS: 80 17:10:21 -133.837945 16.077086 BFGS: 81 17:10:22 -134.976611 16.139316 BFGS: 82 17:10:22 -136.166929 16.203584 BFGS: 83 17:10:22 -137.410672 16.268380 BFGS: 84 17:10:23 -138.714622 16.328981 BFGS: 85 17:10:23 -140.076855 16.382645 BFGS: 86 17:10:24 -141.504733 16.439440 BFGS: 87 17:10:24 -143.001278 16.494675 BFGS: 88 17:10:24 -144.572763 16.763441 BFGS: 89 17:10:25 -146.218332 17.214706 BFGS: 90 17:10:25 -147.946923 17.703022 BFGS: 91 17:10:26 -149.764930 18.205415 BFGS: 92 17:10:26 -151.672996 18.745758 BFGS: 93 17:10:27 -153.679785 19.311833 BFGS: 94 17:10:27 -155.781824 19.917295 BFGS: 95 17:10:28 -157.984463 20.535679 BFGS: 96 17:10:28 -160.295041 21.199601 BFGS: 97 17:10:28 -162.730552 21.872301 BFGS: 98 17:10:29 -165.292220 22.600743 BFGS: 99 17:10:29 -167.993894 23.338429 BFGS: 100 17:10:30 -170.830267 24.111712 BFGS: 101 17:10:30 -173.818754 24.934476 BFGS: 102 17:10:31 -176.970508 25.776539 BFGS: 103 17:10:31 -180.281838 26.623088 BFGS: 104 17:10:32 -183.757880 27.482064 BFGS: 105 17:10:32 -187.392220 28.367304 BFGS: 106 17:10:33 -191.197524 29.244573 BFGS: 107 17:10:33 -195.153530 30.106957 BFGS: 108 17:10:34 -199.241565 30.945689 BFGS: 109 17:10:34 -203.429164 31.751852 BFGS: 110 17:10:35 -207.676498 32.551434 BFGS: 111 17:10:35 -212.010879 33.332697 BFGS: 112 17:10:36 -216.331962 34.148052 BFGS: 113 17:10:37 -220.663967 34.908770 BFGS: 114 17:10:37 -225.023532 35.616046 BFGS: 115 17:10:37 -229.358487 36.202636 BFGS: 116 17:10:38 -233.468768 36.413023 BFGS: 117 17:10:39 -238.182601 37.111633 BFGS: 118 17:10:39 -243.046175 37.940453 BFGS: 119 17:10:40 -248.074641 38.666875 BFGS: 120 17:10:40 -253.242751 39.389840 BFGS: 121 17:10:41 -258.574544 40.041936 BFGS: 122 17:10:41 -264.040114 40.563112 BFGS: 123 17:10:42 -269.628831 41.024493 BFGS: 124 17:10:42 -275.333064 41.557012 BFGS: 125 17:10:43 -281.095490 43.194895 BFGS: 126 17:10:44 -286.909737 44.853391 BFGS: 127 17:10:44 -292.733528 46.537934 BFGS: 128 17:10:45 -298.548765 48.227064 BFGS: 129 17:10:45 -304.357276 49.909507 BFGS: 130 17:10:46 -310.168055 51.584480 BFGS: 131 17:10:47 -316.003261 53.209398 BFGS: 132 17:10:47 -321.914433 54.806536 BFGS: 133 17:10:48 -327.991325 56.404566 BFGS: 134 17:10:49 -334.901137 58.082485 BFGS: 135 17:10:49 -341.952269 59.506050 BFGS: 136 17:10:50 -348.530589 60.537527 BFGS: 137 17:10:51 -354.679278 61.192831 BFGS: 138 17:10:51 -360.496569 61.240788 BFGS: 139 17:10:52 -366.048515 61.132403 BFGS: 140 17:10:53 -370.566263 60.606014 BFGS: 141 17:10:54 -374.529255 60.188668 BFGS: 142 17:10:54 -378.042065 59.769551 BFGS: 143 17:10:55 -381.575922 59.518176 BFGS: 144 17:10:56 -385.270815 59.189534 BFGS: 145 17:10:57 -389.018491 58.936603 BFGS: 146 17:10:57 -392.803789 58.537190 BFGS: 147 17:10:58 -397.379379 57.464258 BFGS: 148 17:10:59 -402.519712 57.214466 BFGS: 149 17:11:00 -408.882039 54.222460 BFGS: 150 17:11:01 -413.670772 54.739344 BFGS: 151 17:11:01 -420.996616 52.429789 BFGS: 152 17:11:02 -428.361449 47.113621 BFGS: 153 17:11:03 -434.022840 47.922492 BFGS: 154 17:11:04 -440.289773 47.229246 BFGS: 155 17:11:05 -445.914842 46.666838 BFGS: 156 17:11:06 -451.173305 46.411521 BFGS: 157 17:11:07 -456.307913 46.209839 BFGS: 158 17:11:08 -461.394281 48.087663 BFGS: 159 17:11:09 -466.427173 50.338763 BFGS: 160 17:11:09 -471.383665 52.737334 BFGS: 161 17:11:10 -476.225516 55.304410 BFGS: 162 17:11:11 -480.913491 57.900295 BFGS: 163 17:11:12 -485.445840 60.593533 BFGS: 164 17:11:13 -489.817497 63.282480 BFGS: 165 17:11:14 -494.037361 65.961554 BFGS: 166 17:11:15 -498.102998 68.617376 BFGS: 167 17:11:16 -502.040221 71.227671 BFGS: 168 17:11:17 -505.840090 73.863392 BFGS: 169 17:11:18 -509.515157 76.283311 BFGS: 170 17:11:19 -513.086094 78.961080 BFGS: 171 17:11:20 -516.519319 81.029627 BFGS: 172 17:11:21 -519.896655 83.748111 BFGS: 173 17:11:22 -523.161025 85.585268 BFGS: 174 17:11:23 -526.412048 87.831888 BFGS: 175 17:11:25 -529.600899 89.689995 BFGS: 176 17:11:26 -532.823895 91.264372 BFGS: 177 17:11:27 -536.066552 92.486533 BFGS: 178 17:11:28 -539.378697 93.081717 BFGS: 179 17:11:29 -542.816663 92.863269 BFGS: 180 17:11:30 -546.289619 91.911085 BFGS: 181 17:11:31 -549.790222 90.054362 BFGS: 182 17:11:32 -553.168094 87.657860 BFGS: 183 17:11:34 -556.367398 84.856951 BFGS: 184 17:11:35 -559.304169 82.053524 BFGS: 185 17:11:36 -562.008775 79.339051 BFGS: 186 17:11:37 -564.507904 76.824475 BFGS: 187 17:11:38 -566.854957 74.474046 BFGS: 188 17:11:39 -569.082067 72.254625 BFGS: 189 17:11:41 -571.218598 70.123844 BFGS: 190 17:11:42 -573.274691 68.172583 BFGS: 191 17:11:43 -575.266407 67.120993 BFGS: 192 17:11:44 -577.194379 65.758986 BFGS: 193 17:11:45 -579.059309 64.353686 BFGS: 194 17:11:47 -580.845566 62.699249 BFGS: 195 17:11:48 -582.500737 60.976716 BFGS: 196 17:11:49 -584.033880 59.146088 BFGS: 197 17:11:50 -585.456209 57.228858 BFGS: 198 17:11:51 -586.779387 55.328550 BFGS: 199 17:11:53 -588.015996 53.338891 BFGS: 200 17:11:54 -589.176817 51.423541 BFGS: 201 17:11:55 -590.272815 49.477869 BFGS: 202 17:11:56 -591.314605 47.601483 BFGS: 203 17:11:57 -592.307682 45.705062 BFGS: 204 17:11:58 -593.262581 43.830966 BFGS: 205 17:12:00 -594.180480 41.976885 BFGS: 206 17:12:01 -595.069229 40.156580 BFGS: 207 17:12:02 -595.930016 38.315569 BFGS: 208 17:12:03 -596.767550 36.518826 BFGS: 209 17:12:04 -597.581198 34.689811 BFGS: 210 17:12:06 -598.374651 32.894548 BFGS: 211 17:12:07 -599.146815 31.704690 BFGS: 212 17:12:08 -599.897546 30.969066 BFGS: 213 17:12:09 -600.628046 30.139061 BFGS: 214 17:12:10 -601.334539 29.206400 BFGS: 215 17:12:11 -602.020102 28.183793 BFGS: 216 17:12:12 -602.679280 27.033606 BFGS: 217 17:12:14 -603.315940 25.781955 BFGS: 218 17:12:15 -603.923475 24.409265 BFGS: 219 17:12:16 -604.507688 22.915952 BFGS: 220 17:12:17 -605.059237 21.319098 BFGS: 221 17:12:18 -605.590022 19.581789 BFGS: 222 17:12:19 -606.080382 17.750285 BFGS: 223 17:12:21 -606.561186 15.749873 BFGS: 224 17:12:22 -606.985978 13.709456 BFGS: 225 17:12:23 -607.420675 11.484511 BFGS: 226 17:12:24 -607.805342 9.936012 BFGS: 227 17:12:25 -608.220533 9.764589 BFGS: 228 17:12:26 -608.658615 10.972438 BFGS: 229 17:12:28 -609.189144 11.721689 BFGS: 230 17:12:29 -609.700052 14.063488 BFGS: 231 17:12:30 -610.224874 16.388558 BFGS: 232 17:12:31 -610.783712 18.175269 BFGS: 233 17:12:32 -611.424164 18.869683 BFGS: 234 17:12:34 -612.126546 17.582574 BFGS: 235 17:12:35 -612.684133 15.388003 BFGS: 236 17:12:36 -613.190081 13.101750 BFGS: 237 17:12:37 -613.653247 11.346696 BFGS: 238 17:12:38 -614.074250 10.650311 BFGS: 239 17:12:40 -614.489428 11.365876 BFGS: 240 17:12:41 -615.045843 12.150424 BFGS: 241 17:12:42 -615.661999 12.843477 BFGS: 242 17:12:43 -616.245190 13.189801 BFGS: 243 17:12:45 -616.810095 12.916610 BFGS: 244 17:12:46 -617.370402 12.506737 BFGS: 245 17:12:47 -617.914773 12.110995 BFGS: 246 17:12:48 -618.448312 11.622864 BFGS: 247 17:12:49 -618.946867 11.575012 BFGS: 248 17:12:50 -619.424392 10.985146 BFGS: 249 17:12:52 -619.849375 11.007490 BFGS: 250 17:12:53 -620.242295 10.649974 BFGS: 251 17:12:54 -620.582558 10.644113 BFGS: 252 17:12:55 -620.901442 10.754828 BFGS: 253 17:12:56 -621.125806 11.045773 BFGS: 254 17:12:58 -621.528661 11.307958 BFGS: 255 17:12:59 -621.913635 11.128323 BFGS: 256 17:13:00 -622.269613 10.525639 BFGS: 257 17:13:01 -622.675691 8.952958 BFGS: 258 17:13:02 -623.072865 7.038677 BFGS: 259 17:13:04 -623.370575 9.714263 BFGS: 260 17:13:05 -623.558347 5.424864 BFGS: 261 17:13:06 -623.686734 4.151724 BFGS: 262 17:13:07 -623.808635 3.769613 BFGS: 263 17:13:08 -623.901714 4.291940 BFGS: 264 17:13:10 -623.984494 4.704581 BFGS: 265 17:13:11 -624.068064 4.495895 BFGS: 266 17:13:12 -624.132817 5.064491 BFGS: 267 17:13:13 -624.182299 5.113409 BFGS: 268 17:13:14 -624.229847 4.432617 BFGS: 269 17:13:15 -624.288411 3.186893 BFGS: 270 17:13:16 -624.334268 4.300593 BFGS: 271 17:13:18 -624.358952 4.741172 BFGS: 272 17:13:19 -624.389963 2.881082 BFGS: 273 17:13:20 -624.425423 2.318471 BFGS: 274 17:13:21 -624.449777 2.157464 BFGS: 275 17:13:22 -624.458421 2.547161 BFGS: 276 17:13:23 -624.461373 2.671289 BFGS: 277 17:13:24 -624.462527 2.737857 BFGS: 278 17:13:26 -624.462808 2.698191 BFGS: 279 17:13:27 -624.464215 2.512661 BFGS: 280 17:13:28 -624.466835 2.248407 BFGS: 281 17:13:29 -624.473815 2.135634 BFGS: 282 17:13:30 -624.488377 2.077074 BFGS: 283 17:13:31 -624.505204 2.141537 BFGS: 284 17:13:32 -624.522477 2.284288 BFGS: 285 17:13:33 -624.538703 2.091620 BFGS: 286 17:13:34 -624.550920 1.539330 BFGS: 287 17:13:35 -624.554667 1.410847 BFGS: 288 17:13:37 -624.555267 1.430739 BFGS: 289 17:13:38 -624.555651 1.645443 BFGS: 290 17:13:39 -624.555772 1.691541 BFGS: 291 17:13:40 -624.556100 1.815045 BFGS: 292 17:13:41 -624.556404 1.884304 BFGS: 293 17:13:42 -624.557702 2.092735 BFGS: 294 17:13:43 -624.560757 2.445421 BFGS: 295 17:13:45 -624.570821 3.295709 BFGS: 296 17:13:46 -624.584197 4.039000 BFGS: 297 17:13:47 -624.598869 4.641173 BFGS: 298 17:13:48 -624.614023 5.152913 BFGS: 299 17:13:50 -624.629507 5.594763 BFGS: 300 17:13:51 -624.644701 5.952280 BFGS: 301 17:13:52 -624.659813 6.373754 BFGS: 302 17:13:54 -624.675280 7.324975 BFGS: 303 17:13:55 -624.691304 8.373314 BFGS: 304 17:13:56 -624.710436 9.387760 BFGS: 305 17:13:57 -624.731780 10.550477 BFGS: 306 17:13:59 -624.761472 11.575500 BFGS: 307 17:14:00 -624.791670 12.814192 BFGS: 308 17:14:01 -624.833723 13.911082 BFGS: 309 17:14:03 -624.877354 15.155544 BFGS: 310 17:14:04 -624.934733 16.314319 BFGS: 311 17:14:05 -624.990186 17.599233 BFGS: 312 17:14:06 -625.062047 18.828222 BFGS: 313 17:14:07 -625.130146 20.099031 BFGS: 314 17:14:09 -625.214675 21.384831 BFGS: 315 17:14:10 -625.304255 22.581832 BFGS: 316 17:14:11 -625.399918 23.929363 BFGS: 317 17:14:12 -625.516609 25.020912 BFGS: 318 17:14:14 -625.626294 26.380024 BFGS: 319 17:14:15 -625.768201 27.375368 BFGS: 320 17:14:16 -625.898834 28.649388 BFGS: 321 17:14:17 -626.071435 29.541229 BFGS: 322 17:14:19 -626.227803 30.642054 BFGS: 323 17:14:20 -626.436379 31.388738 BFGS: 324 17:14:21 -626.622207 32.287934 BFGS: 325 17:14:22 -626.875150 32.885992 BFGS: 326 17:14:24 -627.104936 33.495123 BFGS: 327 17:14:25 -627.392128 33.941520 BFGS: 328 17:14:26 -627.693255 34.215826 BFGS: 329 17:14:27 -628.030504 34.538586 BFGS: 330 17:14:28 -628.414689 34.482093 BFGS: 331 17:14:30 -628.814767 34.633403 BFGS: 332 17:14:31 -629.306725 34.205923 BFGS: 333 17:14:33 -629.769834 34.187641 BFGS: 334 17:14:34 -630.386834 33.308742 BFGS: 335 17:14:36 -630.893298 33.201529 BFGS: 336 17:14:37 -631.647985 31.799045 BFGS: 337 17:14:38 -632.228625 31.439984 BFGS: 338 17:14:40 -633.089610 29.707657 BFGS: 339 17:14:41 -633.754699 28.942514 BFGS: 340 17:14:43 -634.685590 27.053548 BFGS: 341 17:14:44 -635.460359 25.684497 BFGS: 342 17:14:46 -636.409631 23.575224 BFGS: 343 17:14:47 -637.221954 21.670058 BFGS: 344 17:14:48 -638.095922 19.318826 BFGS: 345 17:14:49 -638.843724 16.920841 BFGS: 346 17:14:50 -639.472867 14.841820 BFGS: 347 17:14:51 -640.033803 12.328170 BFGS: 348 17:14:52 -640.434470 10.654058 BFGS: 349 17:14:54 -640.819432 8.737699 BFGS: 350 17:14:55 -641.052578 8.454231 BFGS: 351 17:14:56 -641.332239 8.121495 BFGS: 352 17:14:57 -641.489375 7.784764 BFGS: 353 17:14:58 -641.674051 7.474152 BFGS: 354 17:15:00 -641.839068 6.995953 BFGS: 355 17:15:01 -642.010408 6.573089 BFGS: 356 17:15:03 -642.189271 5.961583 BFGS: 357 17:15:04 -642.365350 5.755274 BFGS: 358 17:15:05 -642.553222 5.351343 BFGS: 359 17:15:06 -642.727194 5.004012 BFGS: 360 17:15:08 -642.906506 4.275384 BFGS: 361 17:15:09 -643.058542 3.989679 BFGS: 362 17:15:10 -643.201884 4.232108 BFGS: 363 17:15:11 -643.288764 4.661668 BFGS: 364 17:15:13 -643.317558 4.760714 BFGS: 365 17:15:14 -643.335524 4.839653 BFGS: 366 17:15:15 -643.352476 4.690737 BFGS: 367 17:15:16 -643.356802 4.577257 BFGS: 368 17:15:18 -643.359682 4.511173 BFGS: 369 17:15:19 -643.361919 4.479321 BFGS: 370 17:15:20 -643.363875 4.499517 BFGS: 371 17:15:21 -643.365029 4.552837 BFGS: 372 17:15:23 -643.365642 4.577834 BFGS: 373 17:15:24 -643.366017 4.604542 BFGS: 374 17:15:25 -643.366182 4.602248 BFGS: 375 17:15:27 -643.366275 4.595657 BFGS: 376 17:15:28 -643.366297 4.590724 BFGS: 377 17:15:29 -643.366358 4.577353 BFGS: 378 17:15:31 -643.366429 4.566121 BFGS: 379 17:15:32 -643.366658 4.543077 BFGS: 380 17:15:33 -643.367196 4.507997 BFGS: 381 17:15:35 -643.368636 4.443761 BFGS: 382 17:15:36 -643.371958 4.341384 BFGS: 383 17:15:37 -643.381550 4.118379 BFGS: 384 17:15:39 -643.403603 3.713106 BFGS: 385 17:15:40 -643.452542 2.930343 BFGS: 386 17:15:41 -643.532457 3.204445 BFGS: 387 17:15:43 -643.614709 2.271771 BFGS: 388 17:15:44 -643.651634 0.781800 BFGS: 389 17:15:45 -643.658893 0.315413 BFGS: 390 17:15:47 -643.659537 0.070638 BFGS: 391 17:15:48 -643.659609 0.032416 BFGS: 392 17:15:49 -643.659631 0.013165 BFGS: 393 17:15:51 -643.659633 0.003156 BFGS: 394 17:15:52 -643.659633 0.000917 BFGS: 395 17:15:53 -643.659633 0.000397 BFGS: 396 17:15:55 -643.659633 0.000076 BFGS: 397 17:15:56 -643.659633 0.000012 BFGS: 398 17:15:57 -643.659633 0.000001 BFGS: 399 17:15:58 -643.659633 0.000000 BFGS: 400 17:15:59 -643.659633 0.000000 BFGS: 401 17:16:00 -643.659633 0.000000 Minimization converged after 401 steps. Maximum force component: 3.861585697257156e-09 eV/Angstrom Maximum stress component: 9.661488299668125e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.75 0.25 0.125 ] [0.25 0.75 0.375 ] [0.25 0.75 0.875 ] [0.75 0.25 0.625 ] [0.92240742 0.75 0.875 ] [0.07759258 0.25 0.625 ] [0.07759258 0.25 0.125 ] [0.92240742 0.75 0.375 ] [0.42240742 0.25 0.125 ] [0.57759258 0.75 0.375 ] [0.57759258 0.75 0.875 ] [0.42240742 0.25 0.625 ]] cellpar = Cell([[3.9765499544733762, -5.307314794141228e-17, -0.753214172906738], [-2.0391519095485203e-17, 1.7910116534190097, -2.1567017454701745e-17], [0.5052389142758095, -6.465116335711488e-17, 2.66737915165109]]) forces = [[-1.22729820e-09 -1.02204284e-09 -2.50853043e-09] [ 1.22729820e-09 -1.02204284e-09 2.50853043e-09] [ 1.22729820e-09 1.02204284e-09 2.50853043e-09] [-1.22729820e-09 1.02204284e-09 -2.50853043e-09] [ 1.28657905e-09 1.52227833e-10 3.03059452e-09] [-1.28657905e-09 1.52227833e-10 -3.03059452e-09] [-1.28657905e-09 -1.52227833e-10 -3.03059452e-09] [ 1.28657905e-09 -1.52227833e-10 3.03059452e-09] [-3.66467390e-10 -3.86158570e-09 -1.69207645e-09] [ 3.66467390e-10 -3.86158570e-09 1.69207645e-09] [ 3.66467390e-10 3.86158570e-09 1.69207645e-09] [-3.66467390e-10 3.86158570e-09 -1.69207645e-09]] stress = [ 6.46589004e-10 2.81734861e-10 -9.66148830e-10 8.91892635e-26 -1.43956604e-10 3.71039087e-26] energy per atom = -53.638302776020204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mP12_14_e_2e, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mP12_14_e_2e, while relaxed is AB2_oI6_71_a_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.