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 12:39:46 286.352819 559.990984 BFGS: 1 12:39:47 -34.361188 257.483656 BFGS: 2 12:39:47 -61.571918 249.989418 BFGS: 3 12:39:47 -106.875379 232.226164 BFGS: 4 12:39:48 -154.598236 205.868882 BFGS: 5 12:39:48 -192.472907 180.212384 BFGS: 6 12:39:49 -220.234009 159.052066 BFGS: 7 12:39:49 -241.258027 142.174639 BFGS: 8 12:39:49 -258.263827 128.215582 BFGS: 9 12:39:50 -273.042883 115.921493 BFGS: 10 12:39:50 -286.724972 104.403765 BFGS: 11 12:39:50 -298.263364 94.537756 BFGS: 12 12:39:51 -309.195906 84.962349 BFGS: 13 12:39:51 -320.038376 75.208188 BFGS: 14 12:39:51 -330.271821 65.781644 BFGS: 15 12:39:52 -339.282836 57.339756 BFGS: 16 12:39:52 -346.784358 50.276110 BFGS: 17 12:39:53 -352.875199 44.597386 BFGS: 18 12:39:53 -357.835368 40.089423 BFGS: 19 12:39:53 -361.952804 36.492754 BFGS: 20 12:39:54 -365.458149 33.587016 BFGS: 21 12:39:54 -368.517643 31.195241 BFGS: 22 12:39:54 -371.249528 29.194529 BFGS: 23 12:39:55 -373.736267 27.494373 BFGS: 24 12:39:55 -376.036358 26.028796 BFGS: 25 12:39:55 -378.191941 24.749113 BFGS: 26 12:39:56 -380.235062 23.617759 BFGS: 27 12:39:56 -382.191419 22.604485 BFGS: 28 12:39:56 -384.075109 21.692529 BFGS: 29 12:39:57 -385.899013 20.863739 BFGS: 30 12:39:57 -387.673580 20.104935 BFGS: 31 12:39:57 -389.406907 19.405655 BFGS: 32 12:39:58 -391.105514 18.756943 BFGS: 33 12:39:58 -392.774553 18.151764 BFGS: 34 12:39:59 -394.418168 17.584305 BFGS: 35 12:39:59 -396.039703 17.049733 BFGS: 36 12:39:59 -397.641858 16.544011 BFGS: 37 12:40:00 -399.226812 16.063751 BFGS: 38 12:40:00 -400.796321 15.606100 BFGS: 39 12:40:00 -402.352305 15.168639 BFGS: 40 12:40:01 -403.895620 14.749095 BFGS: 41 12:40:01 -405.426981 14.345806 BFGS: 42 12:40:01 -406.947089 13.957286 BFGS: 43 12:40:02 -408.456493 13.582253 BFGS: 44 12:40:02 -409.956224 13.217741 BFGS: 45 12:40:02 -411.446452 12.866404 BFGS: 46 12:40:03 -412.928621 12.516775 BFGS: 47 12:40:03 -414.401814 12.185465 BFGS: 48 12:40:03 -415.865637 11.863131 BFGS: 49 12:40:04 -417.320126 11.549272 BFGS: 50 12:40:04 -418.765278 11.243473 BFGS: 51 12:40:04 -420.201058 11.010939 BFGS: 52 12:40:05 -421.627400 11.040011 BFGS: 53 12:40:05 -423.044220 11.063439 BFGS: 54 12:40:05 -424.451414 11.081167 BFGS: 55 12:40:06 -425.849331 11.098735 BFGS: 56 12:40:06 -427.238022 11.108905 BFGS: 57 12:40:06 -428.616854 11.109294 BFGS: 58 12:40:07 -429.985541 11.103784 BFGS: 59 12:40:07 -431.343955 11.092335 BFGS: 60 12:40:07 -432.692570 11.082080 BFGS: 61 12:40:08 -434.030930 11.064637 BFGS: 62 12:40:08 -435.359087 11.035321 BFGS: 63 12:40:08 -436.676537 10.999963 BFGS: 64 12:40:09 -437.983198 10.958553 BFGS: 65 12:40:09 -439.279009 10.911090 BFGS: 66 12:40:09 -440.563928 10.857579 BFGS: 67 12:40:10 -441.837934 10.798036 BFGS: 68 12:40:10 -443.101030 10.732483 BFGS: 69 12:40:10 -444.353247 10.660952 BFGS: 70 12:40:11 -445.594640 10.583482 BFGS: 71 12:40:11 -446.825294 10.500123 BFGS: 72 12:40:11 -448.045327 10.410931 BFGS: 73 12:40:12 -449.255048 10.318586 BFGS: 74 12:40:12 -450.454881 10.224810 BFGS: 75 12:40:13 -451.644968 10.125007 BFGS: 76 12:40:13 -452.826472 10.027290 BFGS: 77 12:40:14 -453.998859 9.910229 BFGS: 78 12:40:14 -455.162024 9.787826 BFGS: 79 12:40:14 -456.316294 9.660186 BFGS: 80 12:40:15 -457.462090 9.535317 BFGS: 81 12:40:15 -458.600514 9.397639 BFGS: 82 12:40:16 -459.731272 9.255069 BFGS: 83 12:40:16 -460.854962 9.122580 BFGS: 84 12:40:17 -461.972434 8.970461 BFGS: 85 12:40:17 -463.083763 8.813824 BFGS: 86 12:40:17 -464.189446 8.652790 BFGS: 87 12:40:18 -465.289999 8.543302 BFGS: 88 12:40:18 -466.385963 8.809263 BFGS: 89 12:40:19 -467.477893 9.088538 BFGS: 90 12:40:19 -468.566358 9.380178 BFGS: 91 12:40:19 -469.651935 9.683290 BFGS: 92 12:40:20 -470.735208 9.997039 BFGS: 93 12:40:20 -471.816761 10.320652 BFGS: 94 12:40:21 -472.897178 10.653415 BFGS: 95 12:40:21 -473.977034 10.994674 BFGS: 96 12:40:22 -475.056898 11.343831 BFGS: 97 12:40:22 -476.137326 11.700342 BFGS: 98 12:40:22 -477.218856 12.063713 BFGS: 99 12:40:23 -478.303493 12.432091 BFGS: 100 12:40:23 -479.389626 12.808781 BFGS: 101 12:40:24 -480.478930 13.186982 BFGS: 102 12:40:24 -481.571678 13.573612 BFGS: 103 12:40:25 -482.667674 13.965422 BFGS: 104 12:40:25 -483.767335 14.362108 BFGS: 105 12:40:25 -484.871044 14.763393 BFGS: 106 12:40:26 -485.979152 15.169026 BFGS: 107 12:40:26 -487.092333 15.578774 BFGS: 108 12:40:27 -488.210437 15.992421 BFGS: 109 12:40:27 -489.333757 16.409787 BFGS: 110 12:40:28 -490.462519 16.830673 BFGS: 111 12:40:28 -491.596917 17.254886 BFGS: 112 12:40:29 -492.737115 17.682236 BFGS: 113 12:40:29 -493.884531 18.112533 BFGS: 114 12:40:29 -495.039040 18.533589 BFGS: 115 12:40:30 -496.198345 18.970834 BFGS: 116 12:40:30 -497.363665 19.410262 BFGS: 117 12:40:31 -498.536594 19.856232 BFGS: 118 12:40:31 -499.714594 20.300996 BFGS: 119 12:40:31 -500.898589 20.747144 BFGS: 120 12:40:32 -502.089788 21.199018 BFGS: 121 12:40:32 -503.287237 21.647659 BFGS: 122 12:40:33 -504.491172 22.105388 BFGS: 123 12:40:33 -505.700126 22.557264 BFGS: 124 12:40:34 -506.914434 23.008878 BFGS: 125 12:40:34 -508.135669 23.457533 BFGS: 126 12:40:34 -509.361179 23.907829 BFGS: 127 12:40:35 -510.591685 24.355735 BFGS: 128 12:40:35 -511.826667 24.803304 BFGS: 129 12:40:36 -513.065872 25.249042 BFGS: 130 12:40:36 -514.309139 25.692287 BFGS: 131 12:40:37 -515.556283 26.132343 BFGS: 132 12:40:37 -516.807449 26.566557 BFGS: 133 12:40:37 -518.061742 26.998520 BFGS: 134 12:40:38 -519.319263 27.424768 BFGS: 135 12:40:38 -520.579756 27.844415 BFGS: 136 12:40:39 -521.842921 28.256292 BFGS: 137 12:40:39 -523.108341 28.659586 BFGS: 138 12:40:40 -524.376567 29.054735 BFGS: 139 12:40:40 -525.647565 29.451307 BFGS: 140 12:40:40 -526.919323 29.821484 BFGS: 141 12:40:41 -528.191792 30.177827 BFGS: 142 12:40:41 -529.464604 30.518614 BFGS: 143 12:40:42 -530.738007 30.842073 BFGS: 144 12:40:42 -532.010936 31.145257 BFGS: 145 12:40:43 -533.282935 31.426961 BFGS: 146 12:40:43 -534.553692 31.684613 BFGS: 147 12:40:44 -535.823410 31.918060 BFGS: 148 12:40:44 -537.092042 32.120635 BFGS: 149 12:40:44 -538.358101 32.290739 BFGS: 150 12:40:45 -539.622030 32.422091 BFGS: 151 12:40:45 -540.884061 32.511460 BFGS: 152 12:40:46 -542.144460 32.553796 BFGS: 153 12:40:46 -543.403779 32.543251 BFGS: 154 12:40:47 -544.662959 32.472998 BFGS: 155 12:40:47 -545.923465 32.334977 BFGS: 156 12:40:48 -547.187485 32.119547 BFGS: 157 12:40:48 -548.459000 31.813027 BFGS: 158 12:40:49 -549.739819 31.407096 BFGS: 159 12:40:49 -551.040881 30.891362 BFGS: 160 12:40:50 -552.365171 30.222045 BFGS: 161 12:40:50 -553.732002 29.371850 BFGS: 162 12:40:50 -555.157687 28.305685 BFGS: 163 12:40:51 -556.679774 26.947589 BFGS: 164 12:40:51 -558.357656 25.182805 BFGS: 165 12:40:52 -560.302608 22.795794 BFGS: 166 12:40:52 -562.766209 21.917328 BFGS: 167 12:40:53 -566.622397 22.346110 BFGS: 168 12:40:53 -570.941452 20.887224 BFGS: 169 12:40:53 -573.416106 19.181273 BFGS: 170 12:40:54 -575.425840 17.583684 BFGS: 171 12:40:54 -577.220268 16.062121 BFGS: 172 12:40:55 -578.848632 14.618055 BFGS: 173 12:40:55 -580.325852 13.264476 BFGS: 174 12:40:56 -581.660188 11.987331 BFGS: 175 12:40:56 -582.853739 10.743293 BFGS: 176 12:40:56 -583.911839 9.562416 BFGS: 177 12:40:57 -584.840159 9.873409 BFGS: 178 12:40:57 -585.646230 10.727986 BFGS: 179 12:40:58 -586.337667 11.554371 BFGS: 180 12:40:58 -586.923493 12.347227 BFGS: 181 12:40:59 -587.415275 13.107550 BFGS: 182 12:40:59 -587.825780 13.816118 BFGS: 183 12:40:59 -588.170121 14.470827 BFGS: 184 12:41:00 -588.469223 15.060721 BFGS: 185 12:41:00 -588.745151 15.565803 BFGS: 186 12:41:01 -589.016698 15.920228 BFGS: 187 12:41:01 -589.276201 16.103665 BFGS: 188 12:41:02 -589.539648 16.121748 BFGS: 189 12:41:02 -589.809274 15.985559 BFGS: 190 12:41:02 -590.082176 15.692686 BFGS: 191 12:41:03 -590.352215 15.227484 BFGS: 192 12:41:03 -590.613368 14.550582 BFGS: 193 12:41:04 -590.859790 13.589200 BFGS: 194 12:41:04 -591.093497 12.172521 BFGS: 195 12:41:04 -591.349391 10.575202 BFGS: 196 12:41:05 -591.651513 10.503349 BFGS: 197 12:41:05 -591.889104 10.400676 BFGS: 198 12:41:06 -592.090502 10.296667 BFGS: 199 12:41:06 -592.302955 10.260874 BFGS: 200 12:41:07 -592.577314 10.354516 BFGS: 201 12:41:07 -592.942975 10.634975 BFGS: 202 12:41:07 -593.429899 11.095217 BFGS: 203 12:41:08 -594.092994 11.903065 BFGS: 204 12:41:08 -594.609854 12.735630 BFGS: 205 12:41:09 -594.929092 13.392200 BFGS: 206 12:41:09 -595.149414 13.985202 BFGS: 207 12:41:09 -595.281334 14.527836 BFGS: 208 12:41:10 -595.334034 14.800383 BFGS: 209 12:41:10 -595.355509 15.037936 BFGS: 210 12:41:11 -595.361886 15.092317 BFGS: 211 12:41:11 -595.377190 15.235026 BFGS: 212 12:41:11 -595.387224 15.281011 BFGS: 213 12:41:12 -595.432894 15.396823 BFGS: 214 12:41:12 -595.527889 15.521820 BFGS: 215 12:41:12 -595.752727 15.667027 BFGS: 216 12:41:13 -596.050677 15.756470 BFGS: 217 12:41:13 -596.420367 15.813304 BFGS: 218 12:41:14 -596.849040 15.850659 BFGS: 219 12:41:14 -597.324684 15.875876 BFGS: 220 12:41:14 -597.838113 15.892644 BFGS: 221 12:41:15 -598.382068 15.922619 BFGS: 222 12:41:15 -598.941603 15.926478 BFGS: 223 12:41:16 -599.527521 15.936382 BFGS: 224 12:41:16 -600.131673 15.938753 BFGS: 225 12:41:16 -600.751782 15.938390 BFGS: 226 12:41:17 -601.386355 15.939174 BFGS: 227 12:41:17 -602.030349 15.935967 BFGS: 228 12:41:17 -602.683889 15.930541 BFGS: 229 12:41:18 -603.345959 15.923189 BFGS: 230 12:41:18 -604.015568 15.913976 BFGS: 231 12:41:18 -604.691867 15.902923 BFGS: 232 12:41:19 -605.374128 15.890037 BFGS: 233 12:41:19 -606.061726 15.875318 BFGS: 234 12:41:19 -606.754113 15.858767 BFGS: 235 12:41:20 -607.450810 15.840385 BFGS: 236 12:41:20 -608.151391 15.820175 BFGS: 237 12:41:21 -608.855474 15.798143 BFGS: 238 12:41:21 -609.562715 15.774296 BFGS: 239 12:41:21 -610.272877 15.747826 BFGS: 240 12:41:22 -610.987164 15.723352 BFGS: 241 12:41:22 -611.701378 15.693814 BFGS: 242 12:41:23 -612.418468 15.663313 BFGS: 243 12:41:23 -613.137035 15.630564 BFGS: 244 12:41:23 -613.857352 15.596249 BFGS: 245 12:41:24 -614.578986 15.560130 BFGS: 246 12:41:24 -615.301997 15.521863 BFGS: 247 12:41:25 -616.025488 15.485414 BFGS: 248 12:41:25 -616.749755 15.445715 BFGS: 249 12:41:25 -617.475559 15.424344 BFGS: 250 12:41:26 -618.197003 15.374071 BFGS: 251 12:41:26 -618.926144 15.332809 BFGS: 252 12:41:26 -619.650205 15.282429 BFGS: 253 12:41:27 -620.378534 15.236773 BFGS: 254 12:41:27 -621.103364 15.184565 BFGS: 255 12:41:28 -621.830887 15.135431 BFGS: 256 12:41:28 -622.555388 15.080820 BFGS: 257 12:41:28 -623.282159 15.049013 BFGS: 258 12:41:29 -624.000737 14.983807 BFGS: 259 12:41:29 -624.730693 14.937183 BFGS: 260 12:41:30 -625.448632 14.870553 BFGS: 261 12:41:30 -626.175928 14.820374 BFGS: 262 12:41:30 -626.892650 14.752549 BFGS: 263 12:41:31 -627.616772 14.698933 BFGS: 264 12:41:31 -628.331551 14.629792 BFGS: 265 12:41:32 -629.052268 14.573282 BFGS: 266 12:41:32 -629.764449 14.516245 BFGS: 267 12:41:33 -630.479148 14.478642 BFGS: 268 12:41:33 -631.187288 14.406361 BFGS: 269 12:41:33 -631.900974 14.347052 BFGS: 270 12:41:34 -632.605871 14.272366 BFGS: 271 12:41:34 -633.316247 14.212048 BFGS: 272 12:41:35 -634.017974 14.158194 BFGS: 273 12:41:35 -634.720281 14.091439 BFGS: 274 12:41:35 -635.418453 14.018273 BFGS: 275 12:41:36 -636.117684 13.950970 BFGS: 276 12:41:36 -636.811369 13.875236 BFGS: 277 12:41:37 -637.506755 13.808214 BFGS: 278 12:41:37 -638.194774 13.729015 BFGS: 279 12:41:37 -638.886267 13.663891 BFGS: 280 12:41:38 -639.567552 13.584900 BFGS: 281 12:41:38 -640.253574 13.528028 BFGS: 282 12:41:39 -640.928293 13.439867 BFGS: 283 12:41:39 -641.611358 13.380509 BFGS: 284 12:41:40 -642.279093 13.287721 BFGS: 285 12:41:40 -642.956993 13.230269 BFGS: 286 12:41:40 -643.619691 13.148704 BFGS: 287 12:41:41 -644.289897 13.085899 BFGS: 288 12:41:41 -644.948493 12.998698 BFGS: 289 12:41:42 -645.610972 12.942189 BFGS: 290 12:41:42 -646.264518 12.857409 BFGS: 291 12:41:42 -646.919882 12.788038 BFGS: 292 12:41:43 -647.567946 12.706089 BFGS: 293 12:41:43 -648.216318 12.641455 BFGS: 294 12:41:44 -648.858345 12.559666 BFGS: 295 12:41:44 -649.500508 12.522828 BFGS: 296 12:41:44 -650.133677 12.434364 BFGS: 297 12:41:45 -650.770152 12.368245 BFGS: 298 12:41:45 -651.398326 12.284282 BFGS: 299 12:41:46 -652.028274 12.230124 BFGS: 300 12:41:46 -652.649460 12.146632 BFGS: 301 12:41:47 -653.272194 12.080622 BFGS: 302 12:41:47 -653.887928 12.005065 BFGS: 303 12:41:47 -654.502849 11.940276 BFGS: 304 12:41:48 -655.113154 11.863053 BFGS: 305 12:41:48 -655.722031 11.794021 BFGS: 306 12:41:48 -656.325993 11.718934 BFGS: 307 12:41:49 -656.928283 11.651406 BFGS: 308 12:41:49 -657.525952 11.626917 BFGS: 309 12:41:49 -658.119944 11.555302 BFGS: 310 12:41:50 -658.712639 11.489842 BFGS: 311 12:41:50 -659.301303 11.419504 BFGS: 312 12:41:50 -659.888617 11.371553 BFGS: 313 12:41:51 -660.471472 11.297748 BFGS: 314 12:41:51 -661.053931 11.239242 BFGS: 315 12:41:52 -661.630094 11.166672 BFGS: 316 12:41:52 -662.206878 11.113548 BFGS: 317 12:41:52 -662.776443 11.040231 BFGS: 318 12:41:53 -663.347796 10.992333 BFGS: 319 12:41:53 -663.911097 10.918568 BFGS: 320 12:41:53 -664.476904 10.874355 BFGS: 321 12:41:54 -665.034644 10.802733 BFGS: 322 12:41:54 -665.594551 10.759254 BFGS: 323 12:41:54 -666.147403 10.692492 BFGS: 324 12:41:55 -666.701359 10.648193 BFGS: 325 12:41:55 -667.249647 10.585621 BFGS: 326 12:41:55 -667.797986 10.542728 BFGS: 327 12:41:56 -668.342062 10.501467 BFGS: 328 12:41:56 -668.885705 10.463098 BFGS: 329 12:41:56 -669.426263 10.411945 BFGS: 330 12:41:57 -669.965943 10.398258 BFGS: 331 12:41:57 -670.501929 10.349600 BFGS: 332 12:41:57 -671.037588 10.317664 BFGS: 333 12:41:58 -671.570611 10.271921 BFGS: 334 12:41:58 -672.102747 10.233312 BFGS: 335 12:41:58 -672.633177 10.207039 BFGS: 336 12:41:59 -673.161588 10.169470 BFGS: 337 12:41:59 -673.688427 10.131572 BFGS: 338 12:41:59 -674.214198 10.099112 BFGS: 339 12:42:00 -674.738096 10.064462 BFGS: 340 12:42:00 -675.261005 10.033885 BFGS: 341 12:42:01 -675.782132 10.001164 BFGS: 342 12:42:01 -676.302576 9.973140 BFGS: 343 12:42:01 -676.821554 9.945708 BFGS: 344 12:42:02 -677.339526 9.919771 BFGS: 345 12:42:02 -677.856330 9.893650 BFGS: 346 12:42:02 -678.372363 9.869923 BFGS: 347 12:42:03 -678.887488 9.845562 BFGS: 348 12:42:03 -679.402240 9.830175 BFGS: 349 12:42:03 -679.915705 9.807884 BFGS: 350 12:42:04 -680.429211 9.791106 BFGS: 351 12:42:04 -680.941528 9.769308 BFGS: 352 12:42:04 -681.454334 9.756059 BFGS: 353 12:42:05 -681.965693 9.734383 BFGS: 354 12:42:05 -682.478115 9.725038 BFGS: 355 12:42:06 -682.988875 9.703833 BFGS: 356 12:42:06 -683.501022 9.696504 BFGS: 357 12:42:06 -684.011826 9.678387 BFGS: 358 12:42:07 -684.523709 9.670078 BFGS: 359 12:42:07 -685.035016 9.656143 BFGS: 360 12:42:07 -685.546962 9.646718 BFGS: 361 12:42:08 -686.058910 9.635518 BFGS: 362 12:42:08 -686.570198 9.621646 BFGS: 363 12:42:08 -687.081460 9.606792 BFGS: 364 12:42:09 -687.592875 9.590536 BFGS: 365 12:42:09 -688.104573 9.573153 BFGS: 366 12:42:09 -688.617549 9.552814 BFGS: 367 12:42:10 -689.132922 9.532321 BFGS: 368 12:42:10 -689.650921 9.509839 BFGS: 369 12:42:10 -690.172313 9.486343 BFGS: 370 12:42:11 -690.697678 9.461074 BFGS: 371 12:42:11 -691.227980 9.434288 BFGS: 372 12:42:11 -691.764391 9.405586 BFGS: 373 12:42:12 -692.308668 9.374945 BFGS: 374 12:42:12 -692.863397 9.342046 BFGS: 375 12:42:12 -693.432794 9.306695 BFGS: 376 12:42:13 -694.024644 9.281523 BFGS: 377 12:42:13 -694.655902 9.237025 BFGS: 378 12:42:14 -695.377033 9.205323 BFGS: 379 12:42:14 -696.365503 9.143601 BFGS: 380 12:42:14 -697.622842 9.099152 BFGS: 381 12:42:15 -698.319043 9.077628 BFGS: 382 12:42:15 -698.969689 8.884845 BFGS: 383 12:42:15 -699.584502 8.828578 BFGS: 384 12:42:16 -700.085402 8.641101 BFGS: 385 12:42:16 -700.500442 8.574476 BFGS: 386 12:42:17 -700.851809 8.419923 BFGS: 387 12:42:17 -701.176456 8.392753 BFGS: 388 12:42:17 -701.478856 8.332299 BFGS: 389 12:42:18 -701.776156 8.386320 BFGS: 390 12:42:18 -702.064146 8.434105 BFGS: 391 12:42:18 -702.350833 8.572954 BFGS: 392 12:42:19 -702.627738 8.683504 BFGS: 393 12:42:19 -702.900304 8.842942 BFGS: 394 12:42:19 -703.163299 8.991980 BFGS: 395 12:42:20 -703.418791 9.201773 BFGS: 396 12:42:20 -703.658844 9.353618 BFGS: 397 12:42:21 -703.891242 9.525110 BFGS: 398 12:42:21 -704.116382 9.690571 BFGS: 399 12:42:21 -704.327652 9.857727 BFGS: 400 12:42:22 -704.535368 9.993416 BFGS: 401 12:42:22 -704.739656 10.126000 BFGS: 402 12:42:22 -704.939776 10.243200 BFGS: 403 12:42:23 -705.134439 10.345941 BFGS: 404 12:42:23 -705.328809 10.427392 BFGS: 405 12:42:23 -705.523290 10.496858 BFGS: 406 12:42:24 -705.717811 10.550739 BFGS: 407 12:42:24 -705.913496 10.593719 BFGS: 408 12:42:25 -706.111224 10.641458 BFGS: 409 12:42:25 -706.308887 10.657482 BFGS: 410 12:42:25 -706.510858 10.669832 BFGS: 411 12:42:26 -706.716599 10.677786 BFGS: 412 12:42:26 -706.924990 10.660742 BFGS: 413 12:42:27 -707.139875 10.657978 BFGS: 414 12:42:27 -707.356895 10.608936 BFGS: 415 12:42:27 -707.581995 10.550798 BFGS: 416 12:42:28 -707.812938 10.469725 BFGS: 417 12:42:28 -708.052464 10.639731 BFGS: 418 12:42:29 -708.298790 10.872780 BFGS: 419 12:42:29 -708.554504 11.071231 BFGS: 420 12:42:30 -708.815499 11.269906 BFGS: 421 12:42:30 -709.088951 11.466384 BFGS: 422 12:42:31 -709.368985 11.643984 BFGS: 423 12:42:31 -709.662223 11.816581 BFGS: 424 12:42:32 -709.963063 11.968345 BFGS: 425 12:42:32 -710.277416 12.113621 BFGS: 426 12:42:33 -710.600355 12.237113 BFGS: 427 12:42:33 -710.937880 12.351270 BFGS: 428 12:42:34 -711.283920 12.433183 BFGS: 429 12:42:35 -711.646004 12.682448 BFGS: 430 12:42:35 -712.014033 13.075394 BFGS: 431 12:42:36 -712.402225 13.562952 BFGS: 432 12:42:37 -712.792332 13.935044 BFGS: 433 12:42:37 -713.205588 14.436261 BFGS: 434 12:42:38 -713.616403 14.776836 BFGS: 435 12:42:39 -714.053565 15.287337 BFGS: 436 12:42:40 -714.485195 15.593147 BFGS: 437 12:42:40 -714.943168 16.085024 BFGS: 438 12:42:41 -715.394767 16.377125 BFGS: 439 12:42:42 -715.873976 16.854781 BFGS: 440 12:42:43 -716.347421 17.120723 BFGS: 441 12:42:43 -716.849790 17.559655 BFGS: 442 12:42:44 -717.349317 17.795297 BFGS: 443 12:42:45 -717.883305 18.202268 BFGS: 444 12:42:45 -718.422722 18.381381 BFGS: 445 12:42:46 -719.002924 18.696490 BFGS: 446 12:42:47 -719.606175 18.823088 BFGS: 447 12:42:48 -720.276257 19.067992 BFGS: 448 12:42:48 -720.994708 19.076392 BFGS: 449 12:42:49 -721.824309 19.172034 BFGS: 450 12:42:50 -722.749400 18.953155 BFGS: 451 12:42:50 -723.735406 18.828867 BFGS: 452 12:42:51 -724.730706 18.353657 BFGS: 453 12:42:51 -725.770286 17.923192 BFGS: 454 12:42:52 -726.844028 17.186864 BFGS: 455 12:42:53 -727.966479 16.431748 BFGS: 456 12:42:53 -729.094518 15.415061 BFGS: 457 12:42:54 -730.247077 14.403945 BFGS: 458 12:42:54 -731.370804 13.202028 BFGS: 459 12:42:55 -732.462147 12.035154 BFGS: 460 12:42:56 -733.482297 10.831388 BFGS: 461 12:42:56 -734.414914 9.782779 BFGS: 462 12:42:57 -735.241694 8.871396 BFGS: 463 12:42:57 -735.964457 8.241191 BFGS: 464 12:42:58 -736.583551 7.919080 BFGS: 465 12:42:58 -737.120458 7.872562 BFGS: 466 12:42:59 -737.590359 8.059764 BFGS: 467 12:42:59 -738.004625 8.391860 BFGS: 468 12:43:00 -738.382938 8.819655 BFGS: 469 12:43:00 -738.734962 9.326716 BFGS: 470 12:43:00 -739.068540 9.862211 BFGS: 471 12:43:01 -739.388982 10.374118 BFGS: 472 12:43:01 -739.700183 10.848112 BFGS: 473 12:43:02 -740.001442 11.352741 BFGS: 474 12:43:02 -740.305427 11.878038 BFGS: 475 12:43:03 -740.627856 12.428687 BFGS: 476 12:43:03 -740.974135 13.009841 BFGS: 477 12:43:04 -741.351200 13.621401 BFGS: 478 12:43:04 -741.764948 14.263105 BFGS: 479 12:43:05 -742.221026 14.933465 BFGS: 480 12:43:05 -742.724932 15.623007 BFGS: 481 12:43:06 -743.280326 16.311687 BFGS: 482 12:43:06 -743.896020 16.997210 BFGS: 483 12:43:06 -744.578886 17.684618 BFGS: 484 12:43:07 -745.338019 18.338232 BFGS: 485 12:43:07 -746.171914 18.969740 BFGS: 486 12:43:08 -747.087844 19.556163 BFGS: 487 12:43:08 -748.093490 20.091595 BFGS: 488 12:43:09 -749.191624 20.566773 BFGS: 489 12:43:09 -750.388972 20.955806 BFGS: 490 12:43:10 -751.685973 21.246424 BFGS: 491 12:43:10 -753.089406 21.417354 BFGS: 492 12:43:10 -754.616342 21.443701 BFGS: 493 12:43:11 -756.337239 21.280153 BFGS: 494 12:43:11 -758.350193 20.846031 BFGS: 495 12:43:12 -760.293210 20.568110 BFGS: 496 12:43:12 -762.060421 19.994889 BFGS: 497 12:43:13 -763.610740 18.943185 BFGS: 498 12:43:13 -764.905608 17.757891 BFGS: 499 12:43:14 -765.908512 18.542763 BFGS: 500 12:43:14 -766.543031 19.450181 BFGS: 501 12:43:15 -766.742177 19.626502 BFGS: 502 12:43:15 -767.689960 20.085731 BFGS: 503 12:43:15 -768.840058 20.366694 BFGS: 504 12:43:16 -770.268326 20.507902 BFGS: 505 12:43:16 -772.008774 20.546350 BFGS: 506 12:43:17 -773.817357 20.534207 BFGS: 507 12:43:17 -775.588025 20.461964 BFGS: 508 12:43:18 -777.346428 20.339337 BFGS: 509 12:43:18 -779.099167 20.188523 BFGS: 510 12:43:19 -780.850282 20.016100 BFGS: 511 12:43:19 -782.602793 19.825057 BFGS: 512 12:43:19 -784.356725 19.616765 BFGS: 513 12:43:20 -786.111331 19.391896 BFGS: 514 12:43:20 -787.865326 19.150575 BFGS: 515 12:43:21 -789.617202 18.896242 BFGS: 516 12:43:21 -791.365153 18.620879 BFGS: 517 12:43:22 -793.106412 18.332943 BFGS: 518 12:43:22 -794.837956 18.018813 BFGS: 519 12:43:22 -796.556454 17.682819 BFGS: 520 12:43:23 -798.258119 17.322729 BFGS: 521 12:43:23 -799.939806 16.949016 BFGS: 522 12:43:24 -801.597874 16.550733 BFGS: 523 12:43:24 -803.225775 16.114362 BFGS: 524 12:43:25 -804.821437 15.630820 BFGS: 525 12:43:25 -806.384296 15.398657 BFGS: 526 12:43:26 -807.922222 16.855928 BFGS: 527 12:43:26 -809.448865 18.283059 BFGS: 528 12:43:27 -810.988186 19.599314 BFGS: 529 12:43:27 -812.565354 20.732315 BFGS: 530 12:43:28 -814.196389 21.645833 BFGS: 531 12:43:28 -815.883752 22.343014 BFGS: 532 12:43:29 -817.616233 22.852398 BFGS: 533 12:43:29 -819.342037 23.244499 BFGS: 534 12:43:30 -821.052899 23.500571 BFGS: 535 12:43:30 -822.767714 23.656094 BFGS: 536 12:43:31 -824.493689 23.732904 BFGS: 537 12:43:31 -826.214379 23.742455 BFGS: 538 12:43:32 -827.887868 23.692833 BFGS: 539 12:43:32 -829.504323 23.585833 BFGS: 540 12:43:33 -831.055992 23.436249 BFGS: 541 12:43:33 -832.540864 23.239541 BFGS: 542 12:43:34 -833.955111 22.996297 BFGS: 543 12:43:34 -835.297276 22.727374 BFGS: 544 12:43:35 -836.568946 22.419827 BFGS: 545 12:43:35 -837.771160 22.075655 BFGS: 546 12:43:36 -838.905480 21.878559 BFGS: 547 12:43:36 -839.972716 22.918581 BFGS: 548 12:43:37 -840.975094 23.862846 BFGS: 549 12:43:37 -841.913845 24.709786 BFGS: 550 12:43:38 -842.790417 25.445285 BFGS: 551 12:43:39 -843.604373 26.084058 BFGS: 552 12:43:39 -844.356801 26.631276 BFGS: 553 12:43:40 -845.047692 27.069534 BFGS: 554 12:43:40 -845.677073 27.406021 BFGS: 555 12:43:41 -846.244835 27.628209 BFGS: 556 12:43:41 -846.752013 27.772720 BFGS: 557 12:43:42 -847.198473 27.805218 BFGS: 558 12:43:42 -847.586247 27.756909 BFGS: 559 12:43:43 -847.917938 27.590933 BFGS: 560 12:43:44 -848.198438 27.391984 BFGS: 561 12:43:44 -848.431948 27.078254 BFGS: 562 12:43:45 -848.628487 26.757827 BFGS: 563 12:43:45 -848.803323 26.333047 BFGS: 564 12:43:46 -848.944002 26.216261 BFGS: 565 12:43:47 -849.058448 25.854462 BFGS: 566 12:43:47 -849.123812 26.353083 BFGS: 567 12:43:48 -849.165651 26.240864 BFGS: 568 12:43:48 -849.189063 26.279946 BFGS: 569 12:43:49 -849.201847 26.288998 BFGS: 570 12:43:49 -849.207547 26.274338 BFGS: 571 12:43:50 -849.210849 26.245493 BFGS: 572 12:43:51 -849.211938 26.231258 BFGS: 573 12:43:51 -849.212792 26.206074 BFGS: 574 12:43:52 -849.212921 26.206650 BFGS: 575 12:43:52 -849.215009 26.211755 BFGS: 576 12:43:53 -849.217792 26.211614 BFGS: 577 12:43:53 -849.227811 26.198003 BFGS: 578 12:43:54 -849.251257 26.146258 BFGS: 579 12:43:55 -849.314846 25.973440 BFGS: 580 12:43:55 -849.475367 25.487002 BFGS: 581 12:43:56 -849.877608 24.201059 BFGS: 582 12:43:56 -850.579784 22.445219 BFGS: 583 12:43:57 -851.386226 21.673596 BFGS: 584 12:43:57 -852.275364 20.404458 BFGS: 585 12:43:58 -853.209218 18.755238 BFGS: 586 12:43:59 -854.140743 16.784041 BFGS: 587 12:43:59 -855.026721 14.574252 BFGS: 588 12:44:00 -855.828688 12.194460 BFGS: 589 12:44:00 -856.505543 9.731114 BFGS: 590 12:44:01 -857.038377 7.233152 BFGS: 591 12:44:01 -857.419622 4.705690 BFGS: 592 12:44:02 -857.642268 2.215694 BFGS: 593 12:44:03 -857.710030 0.069145 BFGS: 594 12:44:03 -857.710183 0.037044 BFGS: 595 12:44:04 -857.710220 0.023854 BFGS: 596 12:44:04 -857.710229 0.008291 BFGS: 597 12:44:05 -857.710230 0.002045 BFGS: 598 12:44:05 -857.710230 0.000619 BFGS: 599 12:44:06 -857.710230 0.000139 BFGS: 600 12:44:06 -857.710230 0.000017 BFGS: 601 12:44:07 -857.710230 0.000001 BFGS: 602 12:44:07 -857.710230 0.000000 BFGS: 603 12:44:08 -857.710230 0.000000 BFGS: 604 12:44:08 -857.710230 0.000000 Minimization converged after 604 steps. Maximum force component: 2.455543634150451e-09 eV/Angstrom Maximum stress component: 2.5071251792300776e-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 = [[2.28341596e-19 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] [4.56683193e-19 7.50000000e-01 1.25000000e-01] [2.28341596e-19 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 0.00000000e+00 3.75000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [4.56683193e-19 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([[7.597054165058991, 0.03564078560380269, 2.4658727062377107e-20], [-0.03564078560380286, 7.597054165059007, -3.3179189354367645e-18], [-1.4109218728982544e-22, -2.5221065886574607e-18, 3.878258266803879]]) forces = [[ 3.56207267e-29 7.20849220e-29 2.44752506e-29] [ 3.01440714e-29 -3.80093189e-29 -4.89505012e-29] [ 1.02190595e-28 -6.54452437e-29 -1.83564380e-29] [ 2.40507998e-28 -1.66679908e-28 7.40646352e-47] [ 9.58883044e-29 4.49849958e-31 3.11236892e-49] [ 9.58320732e-29 1.24358880e-29 -4.89505012e-29] [-2.32973012e-29 -1.43944919e-28 6.27392276e-47] [-5.43870212e-29 9.56352638e-29 4.89505012e-29] [-1.42352878e-29 4.79385291e-28 -2.09429027e-46] [-2.37471511e-29 -4.80566147e-29 -1.22376253e-29] [-5.76229526e-28 1.89077509e-28 1.52970316e-30] [-3.83665680e-28 2.21726763e-29 3.05940633e-30] [-1.91326759e-28 -9.67880043e-29 2.67698054e-30] [-1.91551684e-28 -4.88438521e-29 6.11881265e-30] [-1.95816476e-29 3.41517738e-28 -1.49248819e-46] [-1.43832457e-28 -6.74774937e-31 -2.44752506e-29] [ 8.77451351e-11 2.45554363e-09 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 -2.05687506e-09] [-2.45554363e-09 8.77451351e-11 -2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 2.05687506e-09] [-2.45554363e-09 8.77451351e-11 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 -2.05687506e-09] [-2.45554363e-09 8.77451351e-11 -2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 -2.05687506e-09] [-8.77451351e-11 -2.45554363e-09 2.05687506e-09] [ 8.77451351e-11 2.45554363e-09 2.05687506e-09] [ 2.45554363e-09 -8.77451351e-11 2.05687506e-09] [-2.45554363e-09 8.77451351e-11 2.05687506e-09]] stress = [ 1.66507366e-10 1.66507366e-10 2.50712518e-10 2.16104459e-28 3.68066116e-33 -6.49672130e-29] energy per atom = -26.803444697077257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0