element(s): ['Cu', 'N'] AFLOW prototype label: AB3_tI32_88_c_df Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.722', '0.66665902', '0.19639639', '0.74627142', '0.063003152'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25 0.625 ] [0.69639639 0.49627142 0.68800315]] spacegroup = 88 cell = [[8.722, 0, 0], [0, 8.722, 0], [0, 0, 5.8146]] ========================================= Step Time Energy fmax BFGS: 0 15:50:08 286.352819 559.990984 BFGS: 1 15:50:09 -34.361188 257.483656 BFGS: 2 15:50:09 -61.571918 249.989418 BFGS: 3 15:50:09 -106.875379 232.226164 BFGS: 4 15:50:09 -154.598236 205.868882 BFGS: 5 15:50:09 -192.472907 180.212384 BFGS: 6 15:50:09 -220.234009 159.052066 BFGS: 7 15:50:09 -241.258027 142.174639 BFGS: 8 15:50:09 -258.263827 128.215582 BFGS: 9 15:50:09 -273.042883 115.921493 BFGS: 10 15:50:09 -286.724972 104.403765 BFGS: 11 15:50:09 -298.263364 94.537756 BFGS: 12 15:50:09 -309.195906 84.962349 BFGS: 13 15:50:09 -320.038376 75.208188 BFGS: 14 15:50:09 -330.271821 65.781644 BFGS: 15 15:50:09 -339.282836 57.339756 BFGS: 16 15:50:09 -346.784358 50.276110 BFGS: 17 15:50:09 -352.875199 44.597386 BFGS: 18 15:50:09 -357.835368 40.089423 BFGS: 19 15:50:09 -361.952804 36.492754 BFGS: 20 15:50:09 -365.458149 33.587016 BFGS: 21 15:50:09 -368.517643 31.195241 BFGS: 22 15:50:09 -371.249528 29.194529 BFGS: 23 15:50:09 -373.736267 27.494373 BFGS: 24 15:50:09 -376.036358 26.028796 BFGS: 25 15:50:09 -378.191941 24.749113 BFGS: 26 15:50:09 -380.235062 23.617759 BFGS: 27 15:50:09 -382.191419 22.604485 BFGS: 28 15:50:10 -384.075109 21.692529 BFGS: 29 15:50:10 -385.899013 20.863739 BFGS: 30 15:50:10 -387.673580 20.104935 BFGS: 31 15:50:10 -389.406907 19.405655 BFGS: 32 15:50:10 -391.105514 18.756943 BFGS: 33 15:50:10 -392.774553 18.151764 BFGS: 34 15:50:10 -394.418168 17.584305 BFGS: 35 15:50:10 -396.039703 17.049733 BFGS: 36 15:50:10 -397.641858 16.544011 BFGS: 37 15:50:10 -399.226812 16.063751 BFGS: 38 15:50:10 -400.796321 15.606100 BFGS: 39 15:50:10 -402.352305 15.168639 BFGS: 40 15:50:10 -403.895620 14.749095 BFGS: 41 15:50:10 -405.426981 14.345806 BFGS: 42 15:50:10 -406.947089 13.957286 BFGS: 43 15:50:10 -408.456493 13.582253 BFGS: 44 15:50:10 -409.956224 13.217741 BFGS: 45 15:50:10 -411.446452 12.866404 BFGS: 46 15:50:10 -412.928621 12.516775 BFGS: 47 15:50:10 -414.401814 12.185465 BFGS: 48 15:50:10 -415.865637 11.863131 BFGS: 49 15:50:10 -417.320126 11.549272 BFGS: 50 15:50:10 -418.765278 11.243473 BFGS: 51 15:50:10 -420.201058 11.010939 BFGS: 52 15:50:10 -421.627400 11.040011 BFGS: 53 15:50:11 -423.044220 11.063439 BFGS: 54 15:50:11 -424.451414 11.081167 BFGS: 55 15:50:11 -425.849331 11.098735 BFGS: 56 15:50:11 -427.238022 11.108905 BFGS: 57 15:50:11 -428.616854 11.109294 BFGS: 58 15:50:11 -429.985541 11.103784 BFGS: 59 15:50:11 -431.343955 11.092335 BFGS: 60 15:50:11 -432.692570 11.082080 BFGS: 61 15:50:11 -434.030930 11.064637 BFGS: 62 15:50:11 -435.359087 11.035321 BFGS: 63 15:50:11 -436.676537 10.999963 BFGS: 64 15:50:11 -437.983198 10.958553 BFGS: 65 15:50:11 -439.279009 10.911090 BFGS: 66 15:50:12 -440.563928 10.857579 BFGS: 67 15:50:12 -441.837934 10.798036 BFGS: 68 15:50:12 -443.101030 10.732483 BFGS: 69 15:50:12 -444.353247 10.660952 BFGS: 70 15:50:12 -445.594640 10.583482 BFGS: 71 15:50:12 -446.825294 10.500123 BFGS: 72 15:50:12 -448.045327 10.410931 BFGS: 73 15:50:12 -449.255048 10.318586 BFGS: 74 15:50:12 -450.454881 10.224810 BFGS: 75 15:50:12 -451.644968 10.125007 BFGS: 76 15:50:13 -452.826472 10.027290 BFGS: 77 15:50:13 -453.998859 9.910229 BFGS: 78 15:50:13 -455.162024 9.787826 BFGS: 79 15:50:13 -456.316294 9.660186 BFGS: 80 15:50:13 -457.462090 9.535317 BFGS: 81 15:50:13 -458.600514 9.397639 BFGS: 82 15:50:13 -459.731272 9.255069 BFGS: 83 15:50:14 -460.854962 9.122580 BFGS: 84 15:50:14 -461.972434 8.970461 BFGS: 85 15:50:14 -463.083763 8.813824 BFGS: 86 15:50:14 -464.189446 8.652790 BFGS: 87 15:50:14 -465.289999 8.543302 BFGS: 88 15:50:14 -466.385963 8.809263 BFGS: 89 15:50:14 -467.477893 9.088538 BFGS: 90 15:50:14 -468.566358 9.380178 BFGS: 91 15:50:14 -469.651935 9.683290 BFGS: 92 15:50:14 -470.735208 9.997039 BFGS: 93 15:50:14 -471.816761 10.320652 BFGS: 94 15:50:14 -472.897178 10.653415 BFGS: 95 15:50:14 -473.977034 10.994674 BFGS: 96 15:50:15 -475.056898 11.343831 BFGS: 97 15:50:15 -476.137326 11.700342 BFGS: 98 15:50:15 -477.218856 12.063713 BFGS: 99 15:50:15 -478.303493 12.432091 BFGS: 100 15:50:15 -479.389626 12.808781 BFGS: 101 15:50:15 -480.478930 13.186982 BFGS: 102 15:50:15 -481.571678 13.573612 BFGS: 103 15:50:15 -482.667674 13.965422 BFGS: 104 15:50:15 -483.767335 14.362108 BFGS: 105 15:50:15 -484.871044 14.763393 BFGS: 106 15:50:15 -485.979152 15.169026 BFGS: 107 15:50:16 -487.092333 15.578774 BFGS: 108 15:50:16 -488.210437 15.992421 BFGS: 109 15:50:16 -489.333757 16.409787 BFGS: 110 15:50:16 -490.462519 16.830673 BFGS: 111 15:50:16 -491.596917 17.254886 BFGS: 112 15:50:16 -492.737115 17.682236 BFGS: 113 15:50:16 -493.884531 18.112533 BFGS: 114 15:50:16 -495.039040 18.533589 BFGS: 115 15:50:16 -496.198345 18.970834 BFGS: 116 15:50:16 -497.363665 19.410262 BFGS: 117 15:50:16 -498.536594 19.856232 BFGS: 118 15:50:17 -499.714594 20.300996 BFGS: 119 15:50:17 -500.898589 20.747144 BFGS: 120 15:50:17 -502.089788 21.199018 BFGS: 121 15:50:17 -503.287237 21.647659 BFGS: 122 15:50:17 -504.491172 22.105388 BFGS: 123 15:50:17 -505.700126 22.557264 BFGS: 124 15:50:17 -506.914434 23.008878 BFGS: 125 15:50:17 -508.135669 23.457533 BFGS: 126 15:50:17 -509.361179 23.907829 BFGS: 127 15:50:17 -510.591685 24.355735 BFGS: 128 15:50:17 -511.826667 24.803304 BFGS: 129 15:50:17 -513.065872 25.249042 BFGS: 130 15:50:18 -514.309139 25.692287 BFGS: 131 15:50:18 -515.556283 26.132343 BFGS: 132 15:50:18 -516.807449 26.566557 BFGS: 133 15:50:18 -518.061742 26.998520 BFGS: 134 15:50:18 -519.319263 27.424768 BFGS: 135 15:50:18 -520.579756 27.844415 BFGS: 136 15:50:18 -521.842921 28.256292 BFGS: 137 15:50:18 -523.108341 28.659586 BFGS: 138 15:50:18 -524.376567 29.054735 BFGS: 139 15:50:18 -525.647565 29.451307 BFGS: 140 15:50:18 -526.919323 29.821484 BFGS: 141 15:50:18 -528.191792 30.177827 BFGS: 142 15:50:19 -529.464604 30.518614 BFGS: 143 15:50:19 -530.738007 30.842073 BFGS: 144 15:50:19 -532.010936 31.145257 BFGS: 145 15:50:19 -533.282935 31.426961 BFGS: 146 15:50:19 -534.553692 31.684613 BFGS: 147 15:50:19 -535.823410 31.918060 BFGS: 148 15:50:19 -537.092042 32.120635 BFGS: 149 15:50:19 -538.358101 32.290739 BFGS: 150 15:50:19 -539.622030 32.422091 BFGS: 151 15:50:19 -540.884061 32.511460 BFGS: 152 15:50:19 -542.144460 32.553796 BFGS: 153 15:50:19 -543.403779 32.543251 BFGS: 154 15:50:20 -544.662959 32.472998 BFGS: 155 15:50:20 -545.923465 32.334977 BFGS: 156 15:50:20 -547.187485 32.119547 BFGS: 157 15:50:20 -548.459000 31.813027 BFGS: 158 15:50:20 -549.739819 31.407096 BFGS: 159 15:50:20 -551.040881 30.891362 BFGS: 160 15:50:20 -552.365171 30.222045 BFGS: 161 15:50:20 -553.732002 29.371850 BFGS: 162 15:50:21 -555.157687 28.305685 BFGS: 163 15:50:21 -556.679774 26.947589 BFGS: 164 15:50:21 -558.357656 25.182805 BFGS: 165 15:50:21 -560.302608 22.795794 BFGS: 166 15:50:21 -562.766209 21.917328 BFGS: 167 15:50:21 -566.622397 22.346110 BFGS: 168 15:50:21 -570.941452 20.887224 BFGS: 169 15:50:21 -573.416106 19.181273 BFGS: 170 15:50:21 -575.425840 17.583684 BFGS: 171 15:50:21 -577.220268 16.062121 BFGS: 172 15:50:21 -578.848632 14.618055 BFGS: 173 15:50:22 -580.325852 13.264476 BFGS: 174 15:50:22 -581.660188 11.987331 BFGS: 175 15:50:22 -582.853739 10.743293 BFGS: 176 15:50:22 -583.911839 9.562416 BFGS: 177 15:50:22 -584.840159 9.873409 BFGS: 178 15:50:22 -585.646230 10.727986 BFGS: 179 15:50:22 -586.337667 11.554371 BFGS: 180 15:50:22 -586.923493 12.347227 BFGS: 181 15:50:22 -587.415275 13.107550 BFGS: 182 15:50:23 -587.825780 13.816118 BFGS: 183 15:50:23 -588.170121 14.470827 BFGS: 184 15:50:23 -588.469223 15.060721 BFGS: 185 15:50:23 -588.745151 15.565803 BFGS: 186 15:50:23 -589.016698 15.920228 BFGS: 187 15:50:23 -589.276201 16.103665 BFGS: 188 15:50:23 -589.539648 16.121748 BFGS: 189 15:50:23 -589.809274 15.985559 BFGS: 190 15:50:23 -590.082176 15.692686 BFGS: 191 15:50:24 -590.352215 15.227484 BFGS: 192 15:50:24 -590.613368 14.550582 BFGS: 193 15:50:24 -590.859790 13.589200 BFGS: 194 15:50:24 -591.093497 12.172521 BFGS: 195 15:50:24 -591.349391 10.575202 BFGS: 196 15:50:24 -591.651513 10.503349 BFGS: 197 15:50:24 -591.889104 10.400676 BFGS: 198 15:50:24 -592.090502 10.296667 BFGS: 199 15:50:24 -592.302955 10.260874 BFGS: 200 15:50:25 -592.577314 10.354516 BFGS: 201 15:50:25 -592.942975 10.634975 BFGS: 202 15:50:25 -593.429899 11.095217 BFGS: 203 15:50:25 -594.092994 11.903065 BFGS: 204 15:50:25 -594.609854 12.735630 BFGS: 205 15:50:25 -594.929092 13.392200 BFGS: 206 15:50:25 -595.149414 13.985202 BFGS: 207 15:50:25 -595.281334 14.527836 BFGS: 208 15:50:25 -595.334034 14.800383 BFGS: 209 15:50:26 -595.355509 15.037936 BFGS: 210 15:50:26 -595.361886 15.092317 BFGS: 211 15:50:26 -595.377190 15.235026 BFGS: 212 15:50:26 -595.387224 15.281011 BFGS: 213 15:50:26 -595.432894 15.396823 BFGS: 214 15:50:26 -595.527889 15.521820 BFGS: 215 15:50:26 -595.752727 15.667027 BFGS: 216 15:50:26 -596.050677 15.756470 BFGS: 217 15:50:26 -596.420367 15.813304 BFGS: 218 15:50:27 -596.849040 15.850659 BFGS: 219 15:50:27 -597.324684 15.875876 BFGS: 220 15:50:27 -597.838113 15.892644 BFGS: 221 15:50:27 -598.382068 15.922619 BFGS: 222 15:50:27 -598.941603 15.926478 BFGS: 223 15:50:27 -599.527521 15.936382 BFGS: 224 15:50:27 -600.131673 15.938753 BFGS: 225 15:50:27 -600.751782 15.938390 BFGS: 226 15:50:28 -601.386355 15.939174 BFGS: 227 15:50:28 -602.030349 15.935967 BFGS: 228 15:50:28 -602.683889 15.930541 BFGS: 229 15:50:28 -603.345959 15.923189 BFGS: 230 15:50:28 -604.015568 15.913976 BFGS: 231 15:50:28 -604.691867 15.902923 BFGS: 232 15:50:28 -605.374128 15.890037 BFGS: 233 15:50:28 -606.061726 15.875318 BFGS: 234 15:50:28 -606.754113 15.858767 BFGS: 235 15:50:29 -607.450810 15.840385 BFGS: 236 15:50:29 -608.151391 15.820175 BFGS: 237 15:50:29 -608.855474 15.798143 BFGS: 238 15:50:29 -609.562715 15.774296 BFGS: 239 15:50:29 -610.272877 15.747826 BFGS: 240 15:50:29 -610.987164 15.723352 BFGS: 241 15:50:29 -611.701378 15.693814 BFGS: 242 15:50:30 -612.418468 15.663313 BFGS: 243 15:50:30 -613.137035 15.630564 BFGS: 244 15:50:30 -613.857352 15.596249 BFGS: 245 15:50:30 -614.578986 15.560130 BFGS: 246 15:50:31 -615.301997 15.521863 BFGS: 247 15:50:31 -616.025488 15.485414 BFGS: 248 15:50:31 -616.749755 15.445715 BFGS: 249 15:50:31 -617.475559 15.424344 BFGS: 250 15:50:31 -618.197003 15.374071 BFGS: 251 15:50:31 -618.926144 15.332809 BFGS: 252 15:50:32 -619.650205 15.282429 BFGS: 253 15:50:32 -620.378534 15.236773 BFGS: 254 15:50:32 -621.103364 15.184565 BFGS: 255 15:50:32 -621.830887 15.135431 BFGS: 256 15:50:32 -622.555388 15.080820 BFGS: 257 15:50:32 -623.282159 15.049013 BFGS: 258 15:50:32 -624.000737 14.983807 BFGS: 259 15:50:32 -624.730693 14.937183 BFGS: 260 15:50:32 -625.448632 14.870553 BFGS: 261 15:50:32 -626.175928 14.820374 BFGS: 262 15:50:33 -626.892650 14.752549 BFGS: 263 15:50:33 -627.616772 14.698933 BFGS: 264 15:50:33 -628.331551 14.629792 BFGS: 265 15:50:33 -629.052268 14.573282 BFGS: 266 15:50:33 -629.764449 14.516245 BFGS: 267 15:50:33 -630.479148 14.478642 BFGS: 268 15:50:33 -631.187288 14.406361 BFGS: 269 15:50:33 -631.900974 14.347052 BFGS: 270 15:50:34 -632.605871 14.272366 BFGS: 271 15:50:34 -633.316247 14.212048 BFGS: 272 15:50:34 -634.017974 14.158194 BFGS: 273 15:50:34 -634.720281 14.091439 BFGS: 274 15:50:34 -635.418453 14.018273 BFGS: 275 15:50:34 -636.117684 13.950970 BFGS: 276 15:50:34 -636.811369 13.875236 BFGS: 277 15:50:34 -637.506755 13.808214 BFGS: 278 15:50:35 -638.194774 13.729015 BFGS: 279 15:50:35 -638.886267 13.663891 BFGS: 280 15:50:35 -639.567552 13.584900 BFGS: 281 15:50:35 -640.253574 13.528028 BFGS: 282 15:50:35 -640.928293 13.439867 BFGS: 283 15:50:35 -641.611358 13.380509 BFGS: 284 15:50:35 -642.279093 13.287721 BFGS: 285 15:50:35 -642.956993 13.230269 BFGS: 286 15:50:36 -643.619691 13.148704 BFGS: 287 15:50:36 -644.289897 13.085899 BFGS: 288 15:50:36 -644.948493 12.998698 BFGS: 289 15:50:36 -645.610972 12.942189 BFGS: 290 15:50:36 -646.264518 12.857409 BFGS: 291 15:50:36 -646.919882 12.788038 BFGS: 292 15:50:36 -647.567946 12.706089 BFGS: 293 15:50:36 -648.216318 12.641455 BFGS: 294 15:50:37 -648.858345 12.559666 BFGS: 295 15:50:37 -649.500508 12.522828 BFGS: 296 15:50:37 -650.133677 12.434364 BFGS: 297 15:50:37 -650.770152 12.368245 BFGS: 298 15:50:37 -651.398326 12.284282 BFGS: 299 15:50:38 -652.028274 12.230124 BFGS: 300 15:50:38 -652.649460 12.146632 BFGS: 301 15:50:38 -653.272194 12.080622 BFGS: 302 15:50:38 -653.887928 12.005065 BFGS: 303 15:50:39 -654.502849 11.940276 BFGS: 304 15:50:39 -655.113154 11.863053 BFGS: 305 15:50:39 -655.722031 11.794021 BFGS: 306 15:50:39 -656.325993 11.718934 BFGS: 307 15:50:39 -656.928283 11.651406 BFGS: 308 15:50:39 -657.525952 11.626917 BFGS: 309 15:50:39 -658.119944 11.555302 BFGS: 310 15:50:40 -658.712639 11.489842 BFGS: 311 15:50:40 -659.301303 11.419504 BFGS: 312 15:50:40 -659.888617 11.371553 BFGS: 313 15:50:40 -660.471472 11.297748 BFGS: 314 15:50:40 -661.053931 11.239242 BFGS: 315 15:50:40 -661.630094 11.166672 BFGS: 316 15:50:41 -662.206878 11.113548 BFGS: 317 15:50:41 -662.776443 11.040231 BFGS: 318 15:50:41 -663.347796 10.992333 BFGS: 319 15:50:41 -663.911097 10.918568 BFGS: 320 15:50:41 -664.476904 10.874355 BFGS: 321 15:50:41 -665.034644 10.802733 BFGS: 322 15:50:41 -665.594551 10.759254 BFGS: 323 15:50:41 -666.147403 10.692492 BFGS: 324 15:50:42 -666.701359 10.648193 BFGS: 325 15:50:42 -667.249647 10.585621 BFGS: 326 15:50:42 -667.797986 10.542728 BFGS: 327 15:50:42 -668.342062 10.501467 BFGS: 328 15:50:42 -668.885705 10.463098 BFGS: 329 15:50:43 -669.426263 10.411945 BFGS: 330 15:50:43 -669.965943 10.398258 BFGS: 331 15:50:43 -670.501929 10.349600 BFGS: 332 15:50:43 -671.037588 10.317664 BFGS: 333 15:50:43 -671.570611 10.271921 BFGS: 334 15:50:44 -672.102747 10.233312 BFGS: 335 15:50:44 -672.633177 10.207039 BFGS: 336 15:50:44 -673.161588 10.169470 BFGS: 337 15:50:45 -673.688427 10.131572 BFGS: 338 15:50:45 -674.214198 10.099112 BFGS: 339 15:50:45 -674.738096 10.064462 BFGS: 340 15:50:45 -675.261005 10.033885 BFGS: 341 15:50:46 -675.782132 10.001164 BFGS: 342 15:50:46 -676.302576 9.973140 BFGS: 343 15:50:46 -676.821554 9.945708 BFGS: 344 15:50:46 -677.339526 9.919771 BFGS: 345 15:50:46 -677.856330 9.893650 BFGS: 346 15:50:47 -678.372363 9.869923 BFGS: 347 15:50:47 -678.887488 9.845562 BFGS: 348 15:50:47 -679.402240 9.830175 BFGS: 349 15:50:47 -679.915705 9.807884 BFGS: 350 15:50:47 -680.429211 9.791106 BFGS: 351 15:50:47 -680.941528 9.769308 BFGS: 352 15:50:47 -681.454334 9.756059 BFGS: 353 15:50:47 -681.965693 9.734383 BFGS: 354 15:50:47 -682.478115 9.725038 BFGS: 355 15:50:47 -682.988875 9.703833 BFGS: 356 15:50:47 -683.501022 9.696504 BFGS: 357 15:50:47 -684.011826 9.678387 BFGS: 358 15:50:47 -684.523709 9.670078 BFGS: 359 15:50:48 -685.035016 9.656143 BFGS: 360 15:50:48 -685.546962 9.646718 BFGS: 361 15:50:48 -686.058910 9.635518 BFGS: 362 15:50:48 -686.570198 9.621646 BFGS: 363 15:50:48 -687.081460 9.606792 BFGS: 364 15:50:48 -687.592875 9.590536 BFGS: 365 15:50:48 -688.104573 9.573153 BFGS: 366 15:50:48 -688.617549 9.552814 BFGS: 367 15:50:48 -689.132922 9.532321 BFGS: 368 15:50:48 -689.650921 9.509839 BFGS: 369 15:50:48 -690.172313 9.486343 BFGS: 370 15:50:48 -690.697678 9.461074 BFGS: 371 15:50:49 -691.227980 9.434288 BFGS: 372 15:50:49 -691.764391 9.405586 BFGS: 373 15:50:49 -692.308667 9.374945 BFGS: 374 15:50:49 -692.863397 9.342046 BFGS: 375 15:50:49 -693.432793 9.306695 BFGS: 376 15:50:49 -694.024643 9.281523 BFGS: 377 15:50:49 -694.655900 9.237025 BFGS: 378 15:50:49 -695.377029 9.205323 BFGS: 379 15:50:50 -696.365488 9.143602 BFGS: 380 15:50:50 -697.622840 9.099150 BFGS: 381 15:50:50 -698.319043 9.077631 BFGS: 382 15:50:50 -698.969689 8.884849 BFGS: 383 15:50:50 -699.584503 8.828583 BFGS: 384 15:50:50 -700.085405 8.641109 BFGS: 385 15:50:50 -700.500446 8.574484 BFGS: 386 15:50:50 -700.851812 8.419933 BFGS: 387 15:50:50 -701.176457 8.392762 BFGS: 388 15:50:50 -701.478855 8.332310 BFGS: 389 15:50:50 -701.776153 8.386331 BFGS: 390 15:50:51 -702.064141 8.434118 BFGS: 391 15:50:51 -702.350825 8.572969 BFGS: 392 15:50:51 -702.627727 8.683519 BFGS: 393 15:50:51 -702.900290 8.842958 BFGS: 394 15:50:51 -703.163283 8.991997 BFGS: 395 15:50:51 -703.418772 9.201791 BFGS: 396 15:50:51 -703.658822 9.353637 BFGS: 397 15:50:51 -703.891218 9.525130 BFGS: 398 15:50:51 -704.116356 9.690592 BFGS: 399 15:50:52 -704.327623 9.857748 BFGS: 400 15:50:52 -704.535337 9.993438 BFGS: 401 15:50:52 -704.739622 10.126023 BFGS: 402 15:50:52 -704.939740 10.243225 BFGS: 403 15:50:52 -705.134401 10.345968 BFGS: 404 15:50:52 -705.328767 10.427421 BFGS: 405 15:50:52 -705.523247 10.496889 BFGS: 406 15:50:52 -705.717765 10.550773 BFGS: 407 15:50:52 -705.913447 10.593755 BFGS: 408 15:50:53 -706.111172 10.641498 BFGS: 409 15:50:53 -706.308833 10.657524 BFGS: 410 15:50:53 -706.510802 10.669878 BFGS: 411 15:50:53 -706.716540 10.677835 BFGS: 412 15:50:53 -706.924929 10.660794 BFGS: 413 15:50:53 -707.139811 10.658033 BFGS: 414 15:50:53 -707.356829 10.608994 BFGS: 415 15:50:53 -707.581926 10.550860 BFGS: 416 15:50:53 -707.812867 10.469789 BFGS: 417 15:50:54 -708.052391 10.639755 BFGS: 418 15:50:54 -708.298714 10.872804 BFGS: 419 15:50:54 -708.554425 11.071255 BFGS: 420 15:50:54 -708.815417 11.269931 BFGS: 421 15:50:54 -709.088865 11.466409 BFGS: 422 15:50:54 -709.368897 11.644011 BFGS: 423 15:50:54 -709.662132 11.816608 BFGS: 424 15:50:54 -709.962968 11.968374 BFGS: 425 15:50:54 -710.277316 12.113652 BFGS: 426 15:50:54 -710.600251 12.237146 BFGS: 427 15:50:54 -710.937772 12.351306 BFGS: 428 15:50:55 -711.283808 12.433221 BFGS: 429 15:50:55 -711.645888 12.682647 BFGS: 430 15:50:55 -712.013912 13.075604 BFGS: 431 15:50:55 -712.402099 13.563175 BFGS: 432 15:50:55 -712.792202 13.935279 BFGS: 433 15:50:55 -713.205453 14.436510 BFGS: 434 15:50:55 -713.616263 14.777099 BFGS: 435 15:50:55 -714.053421 15.287612 BFGS: 436 15:50:55 -714.485047 15.593440 BFGS: 437 15:50:55 -714.943016 16.085328 BFGS: 438 15:50:55 -715.394612 16.377449 BFGS: 439 15:50:55 -715.873817 16.855116 BFGS: 440 15:50:55 -716.347261 17.121078 BFGS: 441 15:50:55 -716.849629 17.560021 BFGS: 442 15:50:55 -717.349155 17.795683 BFGS: 443 15:50:55 -717.883142 18.202667 BFGS: 444 15:50:56 -718.422560 18.381799 BFGS: 445 15:50:56 -719.002763 18.696923 BFGS: 446 15:50:56 -719.606014 18.823539 BFGS: 447 15:50:56 -720.276095 19.068461 BFGS: 448 15:50:56 -720.994543 19.076882 BFGS: 449 15:50:56 -721.824137 19.172550 BFGS: 450 15:50:56 -722.749215 18.953700 BFGS: 451 15:50:56 -723.735245 18.829448 BFGS: 452 15:50:56 -724.730561 18.354259 BFGS: 453 15:50:57 -725.770157 17.923837 BFGS: 454 15:50:57 -726.843913 17.187532 BFGS: 455 15:50:57 -727.966380 16.432458 BFGS: 456 15:50:57 -729.094438 15.415787 BFGS: 457 15:50:57 -730.247024 14.404702 BFGS: 458 15:50:57 -731.370782 13.202784 BFGS: 459 15:50:57 -732.462167 12.035912 BFGS: 460 15:50:57 -733.482364 10.832111 BFGS: 461 15:50:57 -734.415034 9.783451 BFGS: 462 15:50:58 -735.241870 8.871977 BFGS: 463 15:50:58 -735.964688 8.241660 BFGS: 464 15:50:58 -736.583832 7.919427 BFGS: 465 15:50:58 -737.120784 7.872798 BFGS: 466 15:50:58 -737.590722 8.059914 BFGS: 467 15:50:58 -738.005020 8.391949 BFGS: 468 15:50:58 -738.383359 8.819703 BFGS: 469 15:50:58 -738.735408 9.326559 BFGS: 470 15:50:58 -739.069007 9.862052 BFGS: 471 15:50:58 -739.389470 10.373957 BFGS: 472 15:50:58 -739.700689 10.847949 BFGS: 473 15:50:59 -740.001985 11.352731 BFGS: 474 15:50:59 -740.306037 11.878070 BFGS: 475 15:50:59 -740.628576 12.428829 BFGS: 476 15:50:59 -740.975000 13.010155 BFGS: 477 15:50:59 -741.352237 13.621952 BFGS: 478 15:50:59 -741.766171 14.263957 BFGS: 479 15:50:59 -742.222433 14.934681 BFGS: 480 15:50:59 -742.726508 15.624651 BFGS: 481 15:50:59 -743.282039 16.313810 BFGS: 482 15:50:59 -743.897822 16.999857 BFGS: 483 15:50:59 -744.580710 17.687840 BFGS: 484 15:51:00 -745.339785 18.342051 BFGS: 485 15:51:00 -746.173525 18.974157 BFGS: 486 15:51:00 -747.089193 19.561167 BFGS: 487 15:51:00 -748.094448 20.097168 BFGS: 488 15:51:00 -749.192049 20.572889 BFGS: 489 15:51:00 -750.388711 20.962437 BFGS: 490 15:51:00 -751.684855 21.253535 BFGS: 491 15:51:00 -753.087241 21.424916 BFGS: 492 15:51:00 -754.612889 21.451689 BFGS: 493 15:51:00 -756.332061 21.288539 BFGS: 494 15:51:01 -758.350731 20.851239 BFGS: 495 15:51:01 -760.282523 20.580117 BFGS: 496 15:51:01 -762.021046 19.997883 BFGS: 497 15:51:01 -763.538209 18.919075 BFGS: 498 15:51:01 -764.812902 17.711471 BFGS: 499 15:51:01 -765.825972 18.480825 BFGS: 500 15:51:01 -766.514291 19.415911 BFGS: 501 15:51:01 -766.746128 19.648840 BFGS: 502 15:51:01 -767.725736 20.291565 BFGS: 503 15:51:02 -768.914010 20.804470 BFGS: 504 15:51:02 -770.404197 21.207512 BFGS: 505 15:51:02 -772.217880 21.588191 BFGS: 506 15:51:02 -773.956899 21.886545 BFGS: 507 15:51:02 -775.673169 22.085829 BFGS: 508 15:51:02 -777.382654 22.240993 BFGS: 509 15:51:02 -779.091580 22.364905 BFGS: 510 15:51:02 -780.803961 22.463840 BFGS: 511 15:51:02 -782.520202 22.541145 BFGS: 512 15:51:02 -784.239881 22.598844 BFGS: 513 15:51:02 -785.962173 22.638132 BFGS: 514 15:51:02 -787.686051 22.659671 BFGS: 515 15:51:02 -789.410390 22.663769 BFGS: 516 15:51:02 -791.134021 22.650487 BFGS: 517 15:51:02 -792.857160 22.638852 BFGS: 518 15:51:03 -794.577011 22.592444 BFGS: 519 15:51:03 -796.293719 22.543852 BFGS: 520 15:51:03 -798.004874 22.462586 BFGS: 521 15:51:03 -799.709121 22.360676 BFGS: 522 15:51:03 -801.405800 22.241663 BFGS: 523 15:51:03 -803.094539 22.099655 BFGS: 524 15:51:03 -804.773559 21.935834 BFGS: 525 15:51:03 -806.439253 21.748439 BFGS: 526 15:51:03 -808.094057 21.541358 BFGS: 527 15:51:03 -809.736489 21.311948 BFGS: 528 15:51:04 -811.366348 21.074090 BFGS: 529 15:51:04 -812.980432 20.798271 BFGS: 530 15:51:04 -814.579465 20.503110 BFGS: 531 15:51:04 -816.162276 20.177062 BFGS: 532 15:51:04 -817.727813 19.823795 BFGS: 533 15:51:04 -819.275039 20.012109 BFGS: 534 15:51:04 -820.802668 20.382555 BFGS: 535 15:51:04 -822.310918 20.735207 BFGS: 536 15:51:05 -823.795465 21.037312 BFGS: 537 15:51:05 -825.255759 21.318059 BFGS: 538 15:51:05 -826.689134 21.562832 BFGS: 539 15:51:05 -828.093479 21.783585 BFGS: 540 15:51:05 -829.468385 21.970796 BFGS: 541 15:51:05 -830.807035 22.099670 BFGS: 542 15:51:05 -832.107289 22.195039 BFGS: 543 15:51:05 -833.363296 22.241590 BFGS: 544 15:51:05 -834.570724 22.248458 BFGS: 545 15:51:05 -835.724588 22.212823 BFGS: 546 15:51:06 -836.819015 22.138524 BFGS: 547 15:51:06 -837.849310 22.017465 BFGS: 548 15:51:06 -838.811196 21.860431 BFGS: 549 15:51:06 -839.699758 21.654835 BFGS: 550 15:51:06 -840.508286 21.419394 BFGS: 551 15:51:06 -841.232578 21.142995 BFGS: 552 15:51:06 -841.869154 20.849810 BFGS: 553 15:51:06 -842.415887 20.524349 BFGS: 554 15:51:06 -842.873045 20.206874 BFGS: 555 15:51:06 -843.242579 19.894234 BFGS: 556 15:51:07 -843.529820 19.651052 BFGS: 557 15:51:07 -843.744611 19.506265 BFGS: 558 15:51:07 -843.900468 19.589696 BFGS: 559 15:51:07 -844.012837 20.038360 BFGS: 560 15:51:07 -844.106837 20.657853 BFGS: 561 15:51:07 -844.199886 21.965426 BFGS: 562 15:51:07 -844.252646 22.244342 BFGS: 563 15:51:07 -844.280023 22.982063 BFGS: 564 15:51:07 -844.292011 22.808018 BFGS: 565 15:51:07 -844.296431 22.685493 BFGS: 566 15:51:07 -844.296991 22.656473 BFGS: 567 15:51:08 -844.304913 22.360227 BFGS: 568 15:51:08 -844.318377 22.047766 BFGS: 569 15:51:08 -844.360115 21.444740 BFGS: 570 15:51:08 -844.461719 20.568891 BFGS: 571 15:51:08 -844.730599 19.229676 BFGS: 572 15:51:08 -845.391111 17.459409 BFGS: 573 15:51:08 -846.766778 15.822911 BFGS: 574 15:51:08 -848.694926 14.711556 BFGS: 575 15:51:08 -850.501307 13.813619 BFGS: 576 15:51:08 -852.141448 12.812967 BFGS: 577 15:51:08 -853.601647 11.600456 BFGS: 578 15:51:08 -854.871577 10.205571 BFGS: 579 15:51:08 -855.926790 8.577101 BFGS: 580 15:51:08 -856.711124 6.774142 BFGS: 581 15:51:09 -857.261112 4.793956 BFGS: 582 15:51:09 -857.593447 2.623085 BFGS: 583 15:51:09 -857.709760 0.270867 BFGS: 584 15:51:09 -857.710173 0.045063 BFGS: 585 15:51:09 -857.710219 0.014747 BFGS: 586 15:51:09 -857.710230 0.002572 BFGS: 587 15:51:09 -857.710230 0.000615 BFGS: 588 15:51:09 -857.710230 0.000224 BFGS: 589 15:51:09 -857.710230 0.000053 BFGS: 590 15:51:09 -857.710230 0.000007 BFGS: 591 15:51:09 -857.710230 0.000002 BFGS: 592 15:51:09 -857.710230 0.000001 BFGS: 593 15:51:10 -857.710230 0.000000 BFGS: 594 15:51:10 -857.710230 0.000000 BFGS: 595 15:51:10 -857.710230 0.000000 BFGS: 596 15:51:10 -857.710230 0.000000 Minimization converged after 596 steps. Maximum force component: 3.282557710635786e-09 eV/Angstrom Maximum stress component: 2.4487847737850193e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', '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 = [[7.13559642e-21 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [2.85423857e-20 7.50000000e-01 1.25000000e-01] [7.13559642e-21 2.50000000e-01 6.25000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 0.00000000e+00 3.75000000e-01] [2.50000000e-01 1.83590902e-21 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.85423857e-20 7.50000000e-01 6.25000000e-01] [5.76900329e-01 5.50588829e-01 8.73382756e-01] [9.23099671e-01 9.49411171e-01 3.73382756e-01] [4.49411171e-01 7.69003290e-02 1.23382756e-01] [5.05888288e-02 4.23099671e-01 6.23382756e-01] [4.23099671e-01 9.49411171e-01 3.76617244e-01] [7.69003290e-02 5.50588829e-01 8.76617244e-01] [5.50588829e-01 4.23099671e-01 1.26617244e-01] [9.49411171e-01 7.69003290e-02 6.26617244e-01] [7.69003290e-02 5.05888288e-02 3.73382756e-01] [4.23099671e-01 4.49411171e-01 8.73382756e-01] [9.49411171e-01 5.76900329e-01 6.23382756e-01] [5.50588829e-01 9.23099671e-01 1.23382756e-01] [9.23099671e-01 4.49411171e-01 8.76617244e-01] [5.76900329e-01 5.05888288e-02 3.76617244e-01] [5.05888288e-02 9.23099671e-01 6.26617244e-01] [4.49411171e-01 5.76900329e-01 1.26617244e-01]] cellpar = Cell([[7.597137703460832, 0.0009832042303607176, -7.05252506663952e-22], [-0.0009832042303607182, 7.597137703460836, 8.729953177430265e-18], [-2.0261876577472297e-23, 2.7094517574117913e-18, 3.878258266802273]]) forces = [[ 4.79570892e-29 -9.58831539e-29 -1.10191951e-46] [ 2.39847495e-29 -9.58862564e-29 -1.10189726e-46] [-9.58862564e-29 -2.39847495e-29 -9.79010025e-29] [ 4.79353721e-29 7.19232240e-29 -1.46851504e-28] [ 9.58986662e-29 -7.19046093e-29 7.34257518e-29] [-9.58800515e-29 -7.19294289e-29 -9.79010025e-29] [ 3.59678169e-29 -7.19123654e-29 2.44752506e-29] [ 2.39785446e-29 -4.79415770e-29 -4.89505012e-29] [ 2.39847495e-29 -9.58862564e-29 -2.44752506e-29] [-1.19675552e-29 -1.43835589e-28 -1.65280138e-46] [ 3.35605000e-28 5.99742835e-29 7.64851582e-30] [ 9.58862564e-29 2.39847495e-29 3.44183212e-30] [ 9.58909100e-29 -1.19737601e-29 6.11881265e-30] [ 9.59017686e-29 -9.58769490e-29 5.20099076e-29] [ 3.59709193e-29 -9.58847051e-29 -2.44752506e-29] [ 1.24097821e-32 -9.58893588e-29 2.44752506e-29] [-3.28255771e-09 -6.02903788e-10 2.55540320e-09] [ 3.28255771e-09 6.02903788e-10 2.55540320e-09] [ 6.02903788e-10 -3.28255771e-09 2.55540320e-09] [-6.02903788e-10 3.28255771e-09 2.55540320e-09] [ 3.28255771e-09 6.02903788e-10 -2.55540320e-09] [-3.28255771e-09 -6.02903788e-10 -2.55540320e-09] [-6.02903788e-10 3.28255771e-09 -2.55540320e-09] [ 6.02903788e-10 -3.28255771e-09 -2.55540320e-09] [-3.28255771e-09 -6.02903788e-10 2.55540320e-09] [ 3.28255771e-09 6.02903788e-10 2.55540320e-09] [ 6.02903788e-10 -3.28255771e-09 2.55540320e-09] [-6.02903788e-10 3.28255771e-09 2.55540320e-09] [ 3.28255771e-09 6.02903788e-10 -2.55540320e-09] [-3.28255771e-09 -6.02903788e-10 -2.55540320e-09] [-6.02903788e-10 3.28255771e-09 -2.55540320e-09] [ 6.02903788e-10 -3.28255771e-09 -2.55540320e-09]] stress = [-1.36352197e-12 -1.36352197e-12 2.44878477e-10 -1.28868837e-28 -3.37059739e-34 -2.88167674e-32] energy per atom = -26.803444697077094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0