element(s): ['Cu', 'N'] AFLOW prototype label: AB6_oP28_62_c_6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6426', '0.22906191', '0.67342735', '0.39489377', '0.41832873', '0.81237187', '0.33120003', '0.74687467', '0.41105872', '0.67853246', '0.49582547', '0.52159726', '0.65052331', '0.46984532', '0.75954144', '0.41748666', '0.85811119'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.39489377 0.25 0.41832873] [0.81237187 0.25 0.33120003] [0.74687467 0.25 0.41105872] [0.67853246 0.25 0.49582547] [0.52159726 0.25 0.65052331] [0.46984532 0.25 0.75954144] [0.41748666 0.25 0.85811119]] spacegroup = 62 cell = [[13.6426, 0, 0], [0, 3.125, 0], [0, 0, 9.1873]] ========================================= Step Time Energy fmax BFGS: 0 17:51:35 340.590125 874.998754 BFGS: 1 17:51:35 30.712676 402.889046 BFGS: 2 17:51:36 -124.151414 272.111122 BFGS: 3 17:51:36 -33.712547 583.894706 BFGS: 4 17:51:37 -94.224536 419.042862 BFGS: 5 17:51:37 -149.738530 378.422858 BFGS: 6 17:51:38 -182.808507 305.629248 BFGS: 7 17:51:38 -216.725848 228.095250 BFGS: 8 17:51:39 -252.323694 160.792877 BFGS: 9 17:51:39 -274.137271 123.793505 BFGS: 10 17:51:39 -286.201142 106.081750 BFGS: 11 17:51:40 -296.585229 93.164034 BFGS: 12 17:51:40 -305.150090 83.060686 BFGS: 13 17:51:41 -311.110353 75.798455 BFGS: 14 17:51:41 -315.850861 70.530172 BFGS: 15 17:51:41 -320.243464 66.367630 BFGS: 16 17:51:42 -324.534780 62.807335 BFGS: 17 17:51:42 -328.720088 59.640348 BFGS: 18 17:51:43 -332.749010 56.713266 BFGS: 19 17:51:44 -336.651106 53.912497 BFGS: 20 17:51:44 -340.513124 51.196621 BFGS: 21 17:51:45 -344.413054 48.532707 BFGS: 22 17:51:45 -348.362838 45.934980 BFGS: 23 17:51:46 -352.339306 43.423980 BFGS: 24 17:51:47 -356.313168 41.002088 BFGS: 25 17:51:47 -360.251669 38.651027 BFGS: 26 17:51:47 -364.127348 36.342213 BFGS: 27 17:51:48 -367.920207 34.053843 BFGS: 28 17:51:48 -371.616683 31.773217 BFGS: 29 17:51:49 -375.239824 29.490510 BFGS: 30 17:51:49 -378.824525 27.227521 BFGS: 31 17:51:49 -382.426078 24.967101 BFGS: 32 17:51:50 -385.921252 25.169940 BFGS: 33 17:51:50 -389.049586 29.072811 BFGS: 34 17:51:51 -391.822922 33.028781 BFGS: 35 17:51:51 -394.216791 35.595347 BFGS: 36 17:51:51 -396.539326 38.168226 BFGS: 37 17:51:52 -398.751550 40.197604 BFGS: 38 17:51:52 -400.922710 42.181223 BFGS: 39 17:51:52 -403.037661 44.020231 BFGS: 40 17:51:53 -405.115046 45.817804 BFGS: 41 17:51:53 -407.163422 47.575151 BFGS: 42 17:51:53 -409.191722 49.327627 BFGS: 43 17:51:54 -411.214913 51.072285 BFGS: 44 17:51:55 -413.236961 52.809008 BFGS: 45 17:51:56 -415.262411 54.525966 BFGS: 46 17:51:57 -417.288995 56.199818 BFGS: 47 17:51:58 -419.333486 57.846510 BFGS: 48 17:51:59 -421.390199 59.447655 BFGS: 49 17:51:59 -423.474315 60.952868 BFGS: 50 17:52:00 -425.586576 62.396934 BFGS: 51 17:52:01 -427.730611 63.672569 BFGS: 52 17:52:01 -429.912876 64.808286 BFGS: 53 17:52:03 -432.129215 65.708101 BFGS: 54 17:52:03 -434.386588 66.350511 BFGS: 55 17:52:04 -436.685853 66.658775 BFGS: 56 17:52:04 -439.033054 66.581924 BFGS: 57 17:52:05 -441.243593 66.147596 BFGS: 58 17:52:05 -443.288312 65.416170 BFGS: 59 17:52:06 -445.198203 64.463942 BFGS: 60 17:52:07 -447.002024 63.344910 BFGS: 61 17:52:07 -448.725112 62.104778 BFGS: 62 17:52:08 -450.390878 60.756057 BFGS: 63 17:52:08 -452.016382 59.333906 BFGS: 64 17:52:09 -453.618816 57.798193 BFGS: 65 17:52:09 -455.209840 56.160832 BFGS: 66 17:52:10 -456.794675 54.400591 BFGS: 67 17:52:11 -458.387987 52.501982 BFGS: 68 17:52:11 -459.991854 50.451414 BFGS: 69 17:52:11 -461.617116 48.224137 BFGS: 70 17:52:12 -463.267876 45.794166 BFGS: 71 17:52:12 -464.951588 43.145212 BFGS: 72 17:52:12 -466.667066 40.246121 BFGS: 73 17:52:12 -468.419440 37.130949 BFGS: 74 17:52:12 -470.187378 33.787144 BFGS: 75 17:52:12 -471.977201 32.670272 BFGS: 76 17:52:12 -473.738813 36.063230 BFGS: 77 17:52:13 -475.508123 39.266577 BFGS: 78 17:52:13 -477.201749 43.283746 BFGS: 79 17:52:13 -478.905156 46.322131 BFGS: 80 17:52:14 -480.546695 49.811501 BFGS: 81 17:52:14 -482.174442 52.747531 BFGS: 82 17:52:14 -483.771900 55.626825 BFGS: 83 17:52:15 -485.356217 58.233412 BFGS: 84 17:52:15 -486.928799 60.695491 BFGS: 85 17:52:15 -488.499345 63.119505 BFGS: 86 17:52:15 -490.044121 65.890884 BFGS: 87 17:52:16 -491.528992 69.604121 BFGS: 88 17:52:16 -492.953130 70.896937 BFGS: 89 17:52:17 -494.384527 72.932659 BFGS: 90 17:52:17 -495.869364 74.670665 BFGS: 91 17:52:17 -497.414940 76.679141 BFGS: 92 17:52:17 -499.026549 78.626446 BFGS: 93 17:52:17 -500.690108 80.707776 BFGS: 94 17:52:18 -502.391688 82.791796 BFGS: 95 17:52:18 -504.088436 84.913620 BFGS: 96 17:52:19 -505.698943 86.323933 BFGS: 97 17:52:19 -508.167750 90.859197 BFGS: 98 17:52:20 -510.460773 88.413632 BFGS: 99 17:52:20 -512.896622 86.735380 BFGS: 100 17:52:21 -515.652707 86.402905 BFGS: 101 17:52:21 -518.933584 86.537963 BFGS: 102 17:52:22 -522.525650 86.896603 BFGS: 103 17:52:22 -526.362432 87.155018 BFGS: 104 17:52:22 -530.310921 87.311704 BFGS: 105 17:52:22 -534.301901 87.326692 BFGS: 106 17:52:23 -538.266929 87.222113 BFGS: 107 17:52:23 -542.174474 87.027124 BFGS: 108 17:52:23 -546.011482 86.740401 BFGS: 109 17:52:23 -549.781015 86.421737 BFGS: 110 17:52:23 -553.480867 86.021292 BFGS: 111 17:52:23 -557.132862 85.551149 BFGS: 112 17:52:23 -560.778415 84.938574 BFGS: 113 17:52:23 -564.436216 84.099330 BFGS: 114 17:52:23 -568.157833 83.010206 BFGS: 115 17:52:23 -571.981453 81.755403 BFGS: 116 17:52:23 -575.891595 80.398297 BFGS: 117 17:52:24 -579.812908 79.045948 BFGS: 118 17:52:24 -583.698198 77.770777 BFGS: 119 17:52:24 -587.459974 76.589797 BFGS: 120 17:52:24 -591.049208 75.534706 BFGS: 121 17:52:24 -594.457683 74.596846 BFGS: 122 17:52:24 -599.455494 73.455996 BFGS: 123 17:52:24 -604.084817 72.031227 BFGS: 124 17:52:24 -610.543814 69.132333 BFGS: 125 17:52:24 -616.637095 66.038281 BFGS: 126 17:52:24 -622.597734 62.918567 BFGS: 127 17:52:25 -628.542313 59.756618 BFGS: 128 17:52:25 -634.609328 56.586431 BFGS: 129 17:52:25 -640.886520 53.337585 BFGS: 130 17:52:25 -646.928440 50.264112 BFGS: 131 17:52:26 -652.419908 48.396885 BFGS: 132 17:52:26 -656.880709 47.308591 BFGS: 133 17:52:27 -660.644851 46.520435 BFGS: 134 17:52:27 -663.926965 45.980882 BFGS: 135 17:52:27 -666.981278 45.515883 BFGS: 136 17:52:27 -669.593827 45.226465 BFGS: 137 17:52:28 -672.219181 44.930321 BFGS: 138 17:52:28 -674.488848 44.672366 BFGS: 139 17:52:28 -676.638992 44.425306 BFGS: 140 17:52:30 -678.639446 44.110010 BFGS: 141 17:52:31 -680.538720 43.745139 BFGS: 142 17:52:31 -682.355240 43.264600 BFGS: 143 17:52:32 -684.094199 42.701208 BFGS: 144 17:52:32 -685.781559 41.998207 BFGS: 145 17:52:33 -687.400128 41.196905 BFGS: 146 17:52:33 -688.994328 40.175380 BFGS: 147 17:52:33 -690.507668 39.152852 BFGS: 148 17:52:34 -692.035833 37.764424 BFGS: 149 17:52:35 -693.438397 36.649857 BFGS: 150 17:52:35 -694.934354 34.776822 BFGS: 151 17:52:35 -696.266033 33.519974 BFGS: 152 17:52:36 -697.678082 31.525877 BFGS: 153 17:52:36 -699.015281 29.868592 BFGS: 154 17:52:37 -700.397541 27.816687 BFGS: 155 17:52:37 -701.680332 26.030551 BFGS: 156 17:52:38 -702.851116 24.622235 BFGS: 157 17:52:38 -703.939764 23.380908 BFGS: 158 17:52:39 -704.974642 22.230112 BFGS: 159 17:52:39 -705.963646 21.034008 BFGS: 160 17:52:40 -706.923723 19.989570 BFGS: 161 17:52:40 -707.852028 20.151359 BFGS: 162 17:52:40 -708.728498 20.326003 BFGS: 163 17:52:41 -709.552319 20.496858 BFGS: 164 17:52:42 -710.336937 20.662885 BFGS: 165 17:52:42 -711.047395 20.831363 BFGS: 166 17:52:42 -711.747951 21.004487 BFGS: 167 17:52:43 -712.434004 21.175630 BFGS: 168 17:52:43 -713.104422 21.366550 BFGS: 169 17:52:44 -713.761931 21.537413 BFGS: 170 17:52:44 -714.429645 21.711397 BFGS: 171 17:52:44 -715.080883 21.870362 BFGS: 172 17:52:44 -715.726830 22.044147 BFGS: 173 17:52:45 -716.405587 22.223980 BFGS: 174 17:52:45 -717.113284 22.409170 BFGS: 175 17:52:46 -717.860976 22.601715 BFGS: 176 17:52:47 -718.673166 22.813259 BFGS: 177 17:52:47 -719.527684 23.021551 BFGS: 178 17:52:48 -720.441279 23.237408 BFGS: 179 17:52:48 -721.466794 23.461803 BFGS: 180 17:52:49 -722.671327 23.711470 BFGS: 181 17:52:49 -723.776556 23.965716 BFGS: 182 17:52:50 -724.885423 24.279525 BFGS: 183 17:52:50 -725.967772 24.653151 BFGS: 184 17:52:51 -727.024246 25.109846 BFGS: 185 17:52:51 -728.023677 25.606905 BFGS: 186 17:52:51 -728.989835 26.169863 BFGS: 187 17:52:52 -729.880867 26.795080 BFGS: 188 17:52:52 -730.741767 27.497868 BFGS: 189 17:52:53 -731.525656 28.281845 BFGS: 190 17:52:53 -732.330680 29.190672 BFGS: 191 17:52:54 -733.064350 30.238915 BFGS: 192 17:52:54 -733.905056 31.398990 BFGS: 193 17:52:54 -734.675925 32.769843 BFGS: 194 17:52:54 -735.674674 34.232887 BFGS: 195 17:52:55 -736.668589 35.926186 BFGS: 196 17:52:55 -737.858080 37.653312 BFGS: 197 17:52:55 -739.201720 39.532979 BFGS: 198 17:52:55 -740.741494 41.382832 BFGS: 199 17:52:55 -742.724318 43.368240 BFGS: 200 17:52:55 -744.796199 44.866532 BFGS: 201 17:52:56 -747.130077 45.977087 BFGS: 202 17:52:56 -749.858935 46.586679 BFGS: 203 17:52:56 -752.818278 49.681682 BFGS: 204 17:52:57 -755.983367 56.700106 BFGS: 205 17:52:57 -758.854262 60.977992 BFGS: 206 17:52:58 -761.496971 62.141977 BFGS: 207 17:52:58 -764.079531 59.942407 BFGS: 208 17:52:59 -766.542736 54.437899 BFGS: 209 17:52:59 -768.926223 44.485752 BFGS: 210 17:52:59 -771.189984 43.235552 BFGS: 211 17:53:00 -773.209409 37.334903 BFGS: 212 17:53:00 -776.002535 31.875130 BFGS: 213 17:53:00 -777.904891 32.080331 BFGS: 214 17:53:01 -779.052408 33.639286 BFGS: 215 17:53:01 -779.933674 35.126828 BFGS: 216 17:53:02 -780.734048 36.668927 BFGS: 217 17:53:02 -781.495258 38.166965 BFGS: 218 17:53:03 -782.234160 39.638129 BFGS: 219 17:53:03 -782.956704 41.051282 BFGS: 220 17:53:03 -783.668856 42.430193 BFGS: 221 17:53:04 -784.375026 43.779002 BFGS: 222 17:53:04 -785.079839 45.117205 BFGS: 223 17:53:04 -785.788050 46.463333 BFGS: 224 17:53:05 -786.503821 47.831075 BFGS: 225 17:53:05 -787.229799 49.214529 BFGS: 226 17:53:05 -787.966797 50.567961 BFGS: 227 17:53:06 -788.715864 51.773887 BFGS: 228 17:53:06 -789.487136 52.577060 BFGS: 229 17:53:06 -790.333696 52.318867 BFGS: 230 17:53:07 -791.102541 49.949423 BFGS: 231 17:53:07 -792.106244 43.607806 BFGS: 232 17:53:07 -792.916296 38.847878 BFGS: 233 17:53:08 -793.597903 33.671701 BFGS: 234 17:53:08 -794.112708 30.333115 BFGS: 235 17:53:08 -794.578944 27.451006 BFGS: 236 17:53:09 -794.989914 24.824061 BFGS: 237 17:53:09 -795.359313 22.256065 BFGS: 238 17:53:10 -795.694017 19.629097 BFGS: 239 17:53:10 -796.014814 16.854590 BFGS: 240 17:53:11 -796.355927 13.835983 BFGS: 241 17:53:11 -796.776172 12.575883 BFGS: 242 17:53:11 -797.360113 13.015690 BFGS: 243 17:53:12 -798.031801 13.475112 BFGS: 244 17:53:13 -798.807210 14.031407 BFGS: 245 17:53:13 -799.680128 14.779402 BFGS: 246 17:53:13 -800.638427 15.534165 BFGS: 247 17:53:13 -801.667803 16.279091 BFGS: 248 17:53:13 -802.754289 16.999719 BFGS: 249 17:53:14 -803.883838 17.683856 BFGS: 250 17:53:14 -805.046158 18.325138 BFGS: 251 17:53:15 -806.233145 18.911237 BFGS: 252 17:53:15 -807.439302 19.430034 BFGS: 253 17:53:15 -808.667091 19.877338 BFGS: 254 17:53:15 -809.920631 20.943070 BFGS: 255 17:53:15 -811.197615 22.278296 BFGS: 256 17:53:15 -812.504037 23.572414 BFGS: 257 17:53:15 -813.837386 24.757373 BFGS: 258 17:53:16 -815.191556 25.842878 BFGS: 259 17:53:16 -816.561662 26.784389 BFGS: 260 17:53:16 -817.974469 27.467762 BFGS: 261 17:53:17 -819.387316 28.088355 BFGS: 262 17:53:17 -820.803497 28.547854 BFGS: 263 17:53:17 -822.208699 28.854876 BFGS: 264 17:53:17 -823.589677 28.973868 BFGS: 265 17:53:18 -824.939748 28.949989 BFGS: 266 17:53:18 -826.270677 28.739675 BFGS: 267 17:53:18 -827.585842 28.386106 BFGS: 268 17:53:19 -828.894438 27.904200 BFGS: 269 17:53:19 -830.198566 27.281588 BFGS: 270 17:53:20 -831.509718 26.551578 BFGS: 271 17:53:20 -832.820630 25.727921 BFGS: 272 17:53:20 -834.138148 24.815862 BFGS: 273 17:53:20 -835.459720 23.825171 BFGS: 274 17:53:20 -836.779749 23.443146 BFGS: 275 17:53:21 -838.098574 23.718741 BFGS: 276 17:53:21 -839.412899 23.945063 BFGS: 277 17:53:21 -840.720692 24.109943 BFGS: 278 17:53:22 -842.014563 24.226877 BFGS: 279 17:53:23 -843.298760 24.284553 BFGS: 280 17:53:23 -844.570411 24.287132 BFGS: 281 17:53:24 -845.828118 24.233538 BFGS: 282 17:53:24 -847.071126 24.128017 BFGS: 283 17:53:24 -848.299355 23.972187 BFGS: 284 17:53:25 -849.512220 23.770216 BFGS: 285 17:53:25 -850.711310 23.526452 BFGS: 286 17:53:26 -851.896979 23.242914 BFGS: 287 17:53:26 -853.070530 22.925893 BFGS: 288 17:53:26 -854.227375 22.580274 BFGS: 289 17:53:27 -855.378206 22.217650 BFGS: 290 17:53:27 -856.520324 21.825148 BFGS: 291 17:53:28 -857.654671 21.423690 BFGS: 292 17:53:28 -858.781739 21.005325 BFGS: 293 17:53:28 -859.902725 20.591096 BFGS: 294 17:53:29 -861.019273 21.902592 BFGS: 295 17:53:29 -862.131942 23.410659 BFGS: 296 17:53:30 -863.248699 25.084780 BFGS: 297 17:53:30 -864.408673 26.778297 BFGS: 298 17:53:30 -865.643468 28.632936 BFGS: 299 17:53:31 -867.012810 30.331268 BFGS: 300 17:53:31 -868.536702 31.365940 BFGS: 301 17:53:31 -870.066161 32.435511 BFGS: 302 17:53:32 -871.673217 33.174449 BFGS: 303 17:53:32 -873.291124 33.778658 BFGS: 304 17:53:33 -874.932665 34.225257 BFGS: 305 17:53:33 -876.578720 34.317704 BFGS: 306 17:53:34 -878.200356 34.328211 BFGS: 307 17:53:34 -879.813664 33.962903 BFGS: 308 17:53:34 -881.414570 33.569694 BFGS: 309 17:53:35 -883.074438 32.490424 BFGS: 310 17:53:35 -884.738384 31.651591 BFGS: 311 17:53:35 -886.584096 29.254046 BFGS: 312 17:53:36 -888.334420 28.280972 BFGS: 313 17:53:36 -890.535867 25.735146 BFGS: 314 17:53:36 -892.336675 26.495177 BFGS: 315 17:53:37 -894.765856 30.651344 BFGS: 316 17:53:37 -897.010235 33.878432 BFGS: 317 17:53:38 -899.539132 36.899026 BFGS: 318 17:53:38 -901.867853 38.763912 BFGS: 319 17:53:38 -903.963852 39.926373 BFGS: 320 17:53:39 -905.962028 40.665530 BFGS: 321 17:53:39 -907.871359 41.075115 BFGS: 322 17:53:40 -909.696626 41.246962 BFGS: 323 17:53:40 -911.422590 42.111984 BFGS: 324 17:53:40 -913.018078 42.965506 BFGS: 325 17:53:41 -914.471258 43.600795 BFGS: 326 17:53:41 -915.955786 44.098937 BFGS: 327 17:53:41 -917.509407 43.909439 BFGS: 328 17:53:42 -919.231677 43.054615 BFGS: 329 17:53:42 -921.262491 43.557158 BFGS: 330 17:53:43 -923.970520 43.354503 BFGS: 331 17:53:43 -927.853750 42.197696 BFGS: 332 17:53:43 -932.032000 39.540899 BFGS: 333 17:53:44 -935.192079 39.139017 BFGS: 334 17:53:44 -938.205651 39.269564 BFGS: 335 17:53:44 -941.186347 39.227135 BFGS: 336 17:53:45 -944.157111 38.728107 BFGS: 337 17:53:45 -947.031519 38.088549 BFGS: 338 17:53:46 -949.780519 37.188897 BFGS: 339 17:53:46 -952.403690 36.173395 BFGS: 340 17:53:46 -954.855773 35.037134 BFGS: 341 17:53:46 -957.117789 33.909666 BFGS: 342 17:53:47 -959.085922 32.811042 BFGS: 343 17:53:47 -960.733338 31.918737 BFGS: 344 17:53:48 -964.826805 31.997168 BFGS: 345 17:53:48 -967.160377 32.063737 BFGS: 346 17:53:48 -969.445112 31.732375 BFGS: 347 17:53:49 -971.618992 31.260573 BFGS: 348 17:53:49 -973.727910 30.668408 BFGS: 349 17:53:50 -975.677469 29.932329 BFGS: 350 17:53:50 -977.509223 29.116360 BFGS: 351 17:53:51 -979.149005 28.114868 BFGS: 352 17:53:51 -980.660692 27.349593 BFGS: 353 17:53:52 -981.999866 27.056807 BFGS: 354 17:53:52 -983.276353 27.278539 BFGS: 355 17:53:52 -984.402757 27.640641 BFGS: 356 17:53:53 -985.491416 27.887881 BFGS: 357 17:53:53 -986.459194 27.883956 BFGS: 358 17:53:53 -987.388281 27.796236 BFGS: 359 17:53:53 -988.215285 27.509092 BFGS: 360 17:53:53 -989.000505 27.179010 BFGS: 361 17:53:53 -989.691603 26.708806 BFGS: 362 17:53:54 -990.344014 26.247489 BFGS: 363 17:53:54 -990.907509 25.704176 BFGS: 364 17:53:54 -991.450938 25.262766 BFGS: 365 17:53:55 -991.895746 24.766071 BFGS: 366 17:53:55 -992.360627 24.566632 BFGS: 367 17:53:55 -992.700276 24.247389 BFGS: 368 17:53:55 -993.086624 24.511740 BFGS: 369 17:53:55 -993.441622 25.145983 BFGS: 370 17:53:55 -993.848172 26.834980 BFGS: 371 17:53:55 -994.488082 29.789152 BFGS: 372 17:53:55 -995.060000 31.693079 BFGS: 373 17:53:55 -995.546933 32.690102 BFGS: 374 17:53:55 -996.008852 33.170594 BFGS: 375 17:53:56 -996.456022 33.364182 BFGS: 376 17:53:56 -996.895802 33.329289 BFGS: 377 17:53:56 -997.328974 33.166789 BFGS: 378 17:53:56 -997.764952 32.891256 BFGS: 379 17:53:56 -998.213488 32.550047 BFGS: 380 17:53:56 -998.688414 32.163251 BFGS: 381 17:53:56 -999.202844 31.784026 BFGS: 382 17:53:56 -999.775722 31.419902 BFGS: 383 17:53:56 -1000.429817 31.088791 BFGS: 384 17:53:56 -1001.181045 30.815795 BFGS: 385 17:53:56 -1002.051742 30.574359 BFGS: 386 17:53:56 -1003.059146 30.350302 BFGS: 387 17:53:56 -1004.225422 30.076374 BFGS: 388 17:53:57 -1005.580427 29.635560 BFGS: 389 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17:54:45 -1469.201476 25.828606 BFGS: 675 17:54:46 -1469.781355 24.168113 BFGS: 676 17:54:46 -1471.006372 21.861901 BFGS: 677 17:54:46 -1472.256544 20.623883 BFGS: 678 17:54:46 -1473.360661 20.172963 BFGS: 679 17:54:47 -1474.309997 19.161273 BFGS: 680 17:54:47 -1475.770745 17.245797 BFGS: 681 17:54:47 -1477.947528 21.650800 BFGS: 682 17:54:48 -1479.943890 22.397351 BFGS: 683 17:54:48 -1481.689334 19.278794 BFGS: 684 17:54:49 -1482.746278 17.138824 BFGS: 685 17:54:49 -1483.381546 16.155397 BFGS: 686 17:54:50 -1483.882831 13.962459 BFGS: 687 17:54:51 -1484.125885 12.559021 BFGS: 688 17:54:51 -1484.217952 12.120584 BFGS: 689 17:54:52 -1484.261289 12.347989 BFGS: 690 17:54:52 -1484.310581 12.765191 BFGS: 691 17:54:53 -1484.391498 13.486579 BFGS: 692 17:54:53 -1484.526067 14.382092 BFGS: 693 17:54:53 -1484.754201 15.318117 BFGS: 694 17:54:54 -1485.175350 16.014168 BFGS: 695 17:54:54 -1485.972064 15.934238 BFGS: 696 17:54:55 -1486.911481 14.792784 BFGS: 697 17:54:55 -1487.869875 13.214783 BFGS: 698 17:54:55 -1488.814475 11.408294 BFGS: 699 17:54:56 -1489.678689 10.004069 BFGS: 700 17:54:56 -1490.381462 10.422185 BFGS: 701 17:54:56 -1490.849232 10.819457 BFGS: 702 17:54:57 -1491.020413 11.070923 BFGS: 703 17:54:57 -1491.075096 11.072189 BFGS: 704 17:54:57 -1491.178648 10.913672 BFGS: 705 17:54:58 -1491.212610 10.803872 BFGS: 706 17:54:58 -1491.340052 10.391011 BFGS: 707 17:54:58 -1491.562319 9.901437 BFGS: 708 17:54:59 -1491.927832 9.995369 BFGS: 709 17:54:59 -1492.352619 10.805287 BFGS: 710 17:54:59 -1492.826988 11.451477 BFGS: 711 17:54:59 -1493.338440 12.145359 BFGS: 712 17:54:59 -1493.876843 12.729066 BFGS: 713 17:55:00 -1494.436445 13.231739 BFGS: 714 17:55:00 -1495.012623 13.683021 BFGS: 715 17:55:01 -1495.601706 14.102809 BFGS: 716 17:55:01 -1496.198260 14.511340 BFGS: 717 17:55:01 -1496.830590 14.833243 BFGS: 718 17:55:01 -1497.495597 15.124493 BFGS: 719 17:55:01 -1498.206810 15.295514 BFGS: 720 17:55:01 -1498.961292 15.385993 BFGS: 721 17:55:02 -1499.765592 15.366486 BFGS: 722 17:55:02 -1500.616605 15.260301 BFGS: 723 17:55:02 -1501.516149 15.053505 BFGS: 724 17:55:02 -1502.458933 14.767212 BFGS: 725 17:55:03 -1503.447939 14.398645 BFGS: 726 17:55:03 -1504.478103 13.953288 BFGS: 727 17:55:03 -1505.541662 13.454071 BFGS: 728 17:55:04 -1506.633178 12.916687 BFGS: 729 17:55:04 -1507.748218 12.308273 BFGS: 730 17:55:04 -1508.870743 12.224245 BFGS: 731 17:55:04 -1509.993701 12.176115 BFGS: 732 17:55:05 -1511.101799 12.090688 BFGS: 733 17:55:05 -1512.181775 11.942152 BFGS: 734 17:55:06 -1513.218841 11.752441 BFGS: 735 17:55:06 -1514.197954 11.514692 BFGS: 736 17:55:06 -1515.113373 11.236346 BFGS: 737 17:55:06 -1515.953597 10.923770 BFGS: 738 17:55:06 -1516.721152 10.588603 BFGS: 739 17:55:07 -1517.410328 10.237035 BFGS: 740 17:55:07 -1518.026055 9.880625 BFGS: 741 17:55:07 -1518.560793 9.522201 BFGS: 742 17:55:08 -1519.019441 9.169206 BFGS: 743 17:55:08 -1519.397651 8.820571 BFGS: 744 17:55:08 -1519.695678 8.512776 BFGS: 745 17:55:08 -1519.908026 8.195096 BFGS: 746 17:55:08 -1520.033337 7.988302 BFGS: 747 17:55:09 -1520.065563 7.615714 BFGS: 748 17:55:09 -1520.069524 7.897089 BFGS: 749 17:55:09 -1520.074337 7.846788 BFGS: 750 17:55:10 -1520.089199 7.800281 BFGS: 751 17:55:10 -1520.099272 7.890095 BFGS: 752 17:55:10 -1520.108578 8.191911 BFGS: 753 17:55:11 -1520.112079 8.289298 BFGS: 754 17:55:11 -1520.113747 8.528811 BFGS: 755 17:55:11 -1520.114528 8.505446 BFGS: 756 17:55:12 -1520.115474 8.475393 BFGS: 757 17:55:12 -1520.115829 8.472783 BFGS: 758 17:55:12 -1520.117551 8.487726 BFGS: 759 17:55:12 -1520.120360 8.506387 BFGS: 760 17:55:12 -1520.128314 8.561251 BFGS: 761 17:55:12 -1520.147422 8.633835 BFGS: 762 17:55:13 -1520.197605 8.763408 BFGS: 763 17:55:13 -1520.326269 8.951525 BFGS: 764 17:55:13 -1520.642516 9.118653 BFGS: 765 17:55:13 -1521.224846 9.130315 BFGS: 766 17:55:14 -1521.981624 8.951798 BFGS: 767 17:55:14 -1522.899166 8.956108 BFGS: 768 17:55:14 -1523.933994 9.117466 BFGS: 769 17:55:15 -1525.046015 9.035774 BFGS: 770 17:55:15 -1526.241511 8.652855 BFGS: 771 17:55:15 -1527.467539 7.908330 BFGS: 772 17:55:16 -1528.638377 6.717475 BFGS: 773 17:55:16 -1529.657281 4.877310 BFGS: 774 17:55:16 -1530.346108 2.851139 BFGS: 775 17:55:16 -1530.465098 1.207109 BFGS: 776 17:55:17 -1530.481857 0.352943 BFGS: 777 17:55:17 -1530.487020 0.152906 BFGS: 778 17:55:17 -1530.487902 0.104333 BFGS: 779 17:55:17 -1530.488061 0.044829 BFGS: 780 17:55:17 -1530.488078 0.018236 BFGS: 781 17:55:18 -1530.488081 0.003878 BFGS: 782 17:55:18 -1530.488081 0.001172 BFGS: 783 17:55:18 -1530.488081 0.000689 BFGS: 784 17:55:19 -1530.488081 0.000156 BFGS: 785 17:55:19 -1530.488081 0.000054 BFGS: 786 17:55:19 -1530.488081 0.000020 BFGS: 787 17:55:20 -1530.488081 0.000004 BFGS: 788 17:55:20 -1530.488081 0.000001 BFGS: 789 17:55:21 -1530.488081 0.000000 BFGS: 790 17:55:21 -1530.488081 0.000000 BFGS: 791 17:55:22 -1530.488081 0.000000 BFGS: 792 17:55:22 -1530.488081 0.000000 BFGS: 793 17:55:22 -1530.488081 0.000000 Minimization converged after 793 steps. Maximum force component: 9.096590022986953e-09 eV/Angstrom Maximum stress component: 6.773349681540944e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.47498646 0.25 0.13620878] [0.02501354 0.75 0.63620878] [0.52501354 0.75 0.86379122] [0.97498646 0.25 0.36379122] [0.53900756 0.25 0.45326162] [0.96099244 0.75 0.95326162] [0.46099244 0.75 0.54673838] [0.03900756 0.25 0.04673838] [0.75039713 0.25 0.55737401] [0.74960287 0.75 0.05737401] [0.24960287 0.75 0.44262599] [0.25039713 0.25 0.94262599] [0.77380623 0.25 0.75118709] [0.72619377 0.75 0.25118709] [0.22619377 0.75 0.24881291] [0.27380623 0.25 0.74881291] [0.52435732 0.25 0.64938474] [0.97564268 0.75 0.14938474] [0.47564268 0.75 0.35061526] [0.02435732 0.25 0.85061526] [0.32104081 0.25 0.35636163] [0.17895919 0.75 0.85636163] [0.67895919 0.75 0.64363837] [0.82104081 0.25 0.14363837] [0.30604226 0.25 0.54841715] [0.19395774 0.75 0.04841715] [0.69395774 0.75 0.45158285] [0.80604226 0.25 0.95158285]] cellpar = Cell([[5.36894287038122, 5.161088763808723e-34, 0.0], [8.591911282386318e-35, 2.2834446129491175, 0.0], [0.0, 0.0, 7.323225535629713]]) forces = [[ 3.64922470e-09 -7.20528074e-30 5.32643213e-10] [-3.64922470e-09 -3.50794803e-43 5.32643213e-10] [-3.64922470e-09 7.20528074e-30 -5.32643213e-10] [ 3.64922470e-09 -7.20528074e-30 -5.32643213e-10] [ 1.77832034e-09 1.44105615e-29 9.09659002e-09] [-1.77832034e-09 -1.44105615e-29 9.09659002e-09] [-1.77832034e-09 1.44105615e-29 -9.09659002e-09] [ 1.77832034e-09 1.44105615e-29 -9.09659002e-09] [-2.68800978e-09 1.44105615e-29 -3.95813698e-09] [ 2.68800978e-09 2.88211230e-29 -3.95813698e-09] [ 2.68800978e-09 4.32316844e-29 3.95813698e-09] [-2.68800978e-09 -2.58394574e-43 3.95813698e-09] [-2.33493923e-09 -3.60264037e-30 -2.33907477e-09] [ 2.33493923e-09 3.60264037e-30 -2.33907477e-09] [ 2.33493923e-09 3.60264037e-30 2.33907477e-09] [-2.33493923e-09 -3.60264037e-30 2.33907477e-09] [-1.37061186e-10 1.44105615e-29 -3.46866882e-09] [ 1.37061186e-10 3.60264037e-29 -3.46866882e-09] [ 1.37061186e-10 1.44105615e-29 3.46866882e-09] [-1.37061186e-10 -2.16158422e-29 3.46866882e-09] [-8.05429209e-09 -4.32316844e-29 -4.39438680e-09] [ 8.05429209e-09 1.44105615e-29 -4.39438680e-09] [ 8.05429209e-09 -4.32316844e-29 4.39438680e-09] [-8.05429209e-09 -1.44105615e-29 4.39438680e-09] [-4.91386154e-09 -4.72362553e-43 -2.55710574e-09] [ 4.91386154e-09 4.72362553e-43 -2.55710574e-09] [ 4.91386154e-09 4.72362553e-43 2.55710574e-09] [-4.91386154e-09 -4.72362553e-43 2.55710574e-09]] stress = [ 4.02969462e-10 9.35403773e-11 6.77334968e-10 0.00000000e+00 0.00000000e+00 -6.43459429e-32] energy per atom = -54.660288618005794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0