element(s): ['Cu', 'N'] AFLOW prototype label: AB3_tI16_140_a_ch Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5', '0.91241333', '0.052523592'] 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. 0.25 ] [0. 0. 0. ] [0.05252359 0.55252359 0. ]] spacegroup = 140 cell = [[7.5, 0, 0], [0, 7.5, 0], [0, 0, 6.8431]] ========================================= Step Time Energy fmax BFGS: 0 15:50:07 443.478410 1479.457028 BFGS: 1 15:50:07 115.589936 382.446103 BFGS: 2 15:50:07 107.789700 377.482443 BFGS: 3 15:50:07 98.096672 364.826821 BFGS: 4 15:50:07 87.793638 348.933329 BFGS: 5 15:50:07 77.555932 332.172347 BFGS: 6 15:50:07 67.659766 315.544678 BFGS: 7 15:50:07 58.200926 299.429653 BFGS: 8 15:50:07 49.203693 283.958496 BFGS: 9 15:50:07 40.664833 269.165529 BFGS: 10 15:50:07 32.570611 255.046836 BFGS: 11 15:50:07 24.903460 241.583343 BFGS: 12 15:50:07 17.644669 228.750199 BFGS: 13 15:50:07 10.775499 216.520710 BFGS: 14 15:50:07 4.277659 204.868048 BFGS: 15 15:50:07 -1.866506 193.765989 BFGS: 16 15:50:07 -7.673937 183.189238 BFGS: 17 15:50:07 -13.160847 173.113552 BFGS: 18 15:50:07 -18.342731 163.515774 BFGS: 19 15:50:07 -23.234381 154.373825 BFGS: 20 15:50:08 -27.849919 145.666673 BFGS: 21 15:50:08 -32.202825 137.374296 BFGS: 22 15:50:08 -36.305960 129.477638 BFGS: 23 15:50:08 -40.171604 121.958565 BFGS: 24 15:50:08 -43.811477 114.799824 BFGS: 25 15:50:08 -47.236772 107.985000 BFGS: 26 15:50:08 -50.458178 101.498478 BFGS: 27 15:50:08 -53.485908 95.325404 BFGS: 28 15:50:08 -56.329723 89.451647 BFGS: 29 15:50:08 -58.998959 83.863770 BFGS: 30 15:50:08 -61.502545 78.548995 BFGS: 31 15:50:08 -63.849031 73.495170 BFGS: 32 15:50:08 -66.046607 68.690748 BFGS: 33 15:50:08 -68.103125 64.124754 BFGS: 34 15:50:08 -70.026122 59.786762 BFGS: 35 15:50:08 -71.822839 55.666874 BFGS: 36 15:50:08 -73.500242 51.755694 BFGS: 37 15:50:08 -75.065045 48.044315 BFGS: 38 15:50:08 -76.523725 44.524294 BFGS: 39 15:50:08 -77.882549 41.187638 BFGS: 40 15:50:08 -79.147592 38.026793 BFGS: 41 15:50:08 -80.324759 35.034623 BFGS: 42 15:50:08 -81.419868 32.187183 BFGS: 43 15:50:08 -82.435466 29.525165 BFGS: 44 15:50:08 -83.380185 27.010974 BFGS: 45 15:50:08 -84.259393 24.639245 BFGS: 46 15:50:08 -85.078409 22.404958 BFGS: 47 15:50:08 -85.842522 20.303435 BFGS: 48 15:50:08 -86.557012 18.330337 BFGS: 49 15:50:08 -87.227327 16.481653 BFGS: 50 15:50:08 -87.838950 14.814864 BFGS: 51 15:50:08 -88.382631 13.352402 BFGS: 52 15:50:08 -88.870569 12.072417 BFGS: 53 15:50:08 -89.314055 10.948447 BFGS: 54 15:50:08 -89.722161 9.958320 BFGS: 55 15:50:08 -90.102181 9.083414 BFGS: 56 15:50:08 -90.460860 8.308049 BFGS: 57 15:50:08 -90.802572 7.621170 BFGS: 58 15:50:08 -91.130775 7.008788 BFGS: 59 15:50:08 -91.448614 6.476664 BFGS: 60 15:50:08 -91.759482 5.986701 BFGS: 61 15:50:08 -92.064659 5.546491 BFGS: 62 15:50:08 -92.365780 5.150282 BFGS: 63 15:50:08 -92.664193 4.793069 BFGS: 64 15:50:08 -92.961007 4.470427 BFGS: 65 15:50:08 -93.258628 4.178317 BFGS: 66 15:50:08 -93.557662 3.913894 BFGS: 67 15:50:08 -93.858189 3.685469 BFGS: 68 15:50:08 -94.161619 3.493464 BFGS: 69 15:50:08 -94.469286 3.336589 BFGS: 70 15:50:08 -94.782390 3.212834 BFGS: 71 15:50:08 -95.103743 3.131843 BFGS: 72 15:50:08 -95.434268 3.067683 BFGS: 73 15:50:08 -95.772933 3.041512 BFGS: 74 15:50:08 -96.120318 3.113775 BFGS: 75 15:50:08 -96.476894 3.183377 BFGS: 76 15:50:08 -96.843045 3.250697 BFGS: 77 15:50:08 -97.219107 3.319477 BFGS: 78 15:50:08 -97.605700 3.383362 BFGS: 79 15:50:08 -98.003061 3.454358 BFGS: 80 15:50:08 -98.412042 3.517228 BFGS: 81 15:50:09 -98.832073 3.577687 BFGS: 82 15:50:09 -99.262975 3.637760 BFGS: 83 15:50:09 -99.704882 3.697684 BFGS: 84 15:50:09 -100.157930 3.768234 BFGS: 85 15:50:09 -100.622255 3.905519 BFGS: 86 15:50:09 -101.098003 4.049762 BFGS: 87 15:50:09 -101.585326 4.200272 BFGS: 88 15:50:09 -102.084387 4.356420 BFGS: 89 15:50:09 -102.596342 4.520276 BFGS: 90 15:50:09 -103.122842 4.685953 BFGS: 91 15:50:09 -103.661689 4.855602 BFGS: 92 15:50:09 -104.213099 5.028783 BFGS: 93 15:50:09 -104.777304 5.205093 BFGS: 94 15:50:09 -105.354548 5.384158 BFGS: 95 15:50:09 -105.945094 5.565637 BFGS: 96 15:50:09 -106.549822 5.760338 BFGS: 97 15:50:09 -107.169246 5.945976 BFGS: 98 15:50:09 -107.802843 6.133086 BFGS: 99 15:50:09 -108.450939 6.321435 BFGS: 100 15:50:09 -109.113876 6.510814 BFGS: 101 15:50:09 -109.792727 6.680221 BFGS: 102 15:50:09 -110.489701 6.871004 BFGS: 103 15:50:09 -111.202687 7.062274 BFGS: 104 15:50:09 -111.932096 7.253899 BFGS: 105 15:50:09 -112.678446 7.445761 BFGS: 106 15:50:10 -113.444148 7.633141 BFGS: 107 15:50:10 -114.230063 7.834523 BFGS: 108 15:50:10 -115.036768 8.024651 BFGS: 109 15:50:10 -115.862366 8.214732 BFGS: 110 15:50:10 -116.707378 8.404722 BFGS: 111 15:50:10 -117.572347 8.594589 BFGS: 112 15:50:10 -118.457831 8.784308 BFGS: 113 15:50:10 -119.364410 8.973867 BFGS: 114 15:50:10 -120.292683 9.163261 BFGS: 115 15:50:10 -121.243271 9.352497 BFGS: 116 15:50:10 -122.216814 9.541588 BFGS: 117 15:50:10 -123.213975 9.730553 BFGS: 118 15:50:10 -124.235439 9.919423 BFGS: 119 15:50:10 -125.281915 10.108231 BFGS: 120 15:50:10 -126.354132 10.297020 BFGS: 121 15:50:10 -127.452848 10.485836 BFGS: 122 15:50:10 -128.581558 10.664583 BFGS: 123 15:50:10 -129.739312 10.853060 BFGS: 124 15:50:11 -130.927632 11.043111 BFGS: 125 15:50:11 -132.145751 11.233199 BFGS: 126 15:50:11 -133.394568 11.423432 BFGS: 127 15:50:11 -134.675010 11.613915 BFGS: 128 15:50:11 -135.988033 11.804754 BFGS: 129 15:50:11 -137.334623 11.996056 BFGS: 130 15:50:11 -138.715799 12.187926 BFGS: 131 15:50:11 -140.132613 12.380473 BFGS: 132 15:50:11 -141.587071 12.573803 BFGS: 133 15:50:11 -143.080025 12.767759 BFGS: 134 15:50:11 -144.612005 12.962714 BFGS: 135 15:50:11 -146.184205 13.158779 BFGS: 136 15:50:11 -147.797856 13.356066 BFGS: 137 15:50:11 -149.454232 13.554687 BFGS: 138 15:50:11 -151.154644 13.754755 BFGS: 139 15:50:11 -152.900446 13.956383 BFGS: 140 15:50:12 -154.693036 14.159685 BFGS: 141 15:50:12 -156.533855 14.364774 BFGS: 142 15:50:12 -158.424388 14.571767 BFGS: 143 15:50:12 -160.368575 14.780023 BFGS: 144 15:50:12 -162.372815 14.992430 BFGS: 145 15:50:12 -164.432465 15.206614 BFGS: 146 15:50:12 -166.554094 15.566347 BFGS: 147 15:50:12 -168.733920 16.023674 BFGS: 148 15:50:12 -170.973756 16.496104 BFGS: 149 15:50:12 -173.275466 16.984055 BFGS: 150 15:50:12 -175.642748 17.527567 BFGS: 151 15:50:12 -178.078792 18.049479 BFGS: 152 15:50:12 -180.586467 18.626247 BFGS: 153 15:50:12 -183.164441 19.183804 BFGS: 154 15:50:13 -185.814637 19.759109 BFGS: 155 15:50:13 -188.539244 20.352588 BFGS: 156 15:50:13 -191.340507 20.964660 BFGS: 157 15:50:13 -194.220720 21.595733 BFGS: 158 15:50:13 -197.182230 22.246198 BFGS: 159 15:50:13 -200.227430 22.916427 BFGS: 160 15:50:13 -203.358761 23.606768 BFGS: 161 15:50:13 -206.579400 24.368292 BFGS: 162 15:50:13 -209.895879 25.102047 BFGS: 163 15:50:13 -213.306277 25.856791 BFGS: 164 15:50:13 -216.813184 26.632710 BFGS: 165 15:50:14 -220.419217 27.429928 BFGS: 166 15:50:14 -224.127011 28.248491 BFGS: 167 15:50:14 -227.939857 29.100354 BFGS: 168 15:50:14 -231.860732 29.962165 BFGS: 169 15:50:14 -235.891376 30.844911 BFGS: 170 15:50:14 -240.034389 31.748205 BFGS: 171 15:50:14 -244.292331 32.671506 BFGS: 172 15:50:14 -248.673079 33.675594 BFGS: 173 15:50:14 -253.178467 34.637520 BFGS: 174 15:50:14 -257.813600 35.702122 BFGS: 175 15:50:14 -262.573343 36.700791 BFGS: 176 15:50:15 -267.459515 37.713716 BFGS: 177 15:50:15 -272.474047 38.738827 BFGS: 178 15:50:15 -277.624438 39.867853 BFGS: 179 15:50:15 -282.911027 40.936973 BFGS: 180 15:50:15 -288.332793 41.986396 BFGS: 181 15:50:15 -293.891317 43.079735 BFGS: 182 15:50:15 -299.585196 44.137076 BFGS: 183 15:50:15 -305.412447 45.173797 BFGS: 184 15:50:15 -311.372811 46.209985 BFGS: 185 15:50:15 -317.467531 47.228009 BFGS: 186 15:50:15 -323.692384 48.194930 BFGS: 187 15:50:15 -330.041075 49.121363 BFGS: 188 15:50:16 -336.509714 50.017588 BFGS: 189 15:50:16 -343.095202 50.839261 BFGS: 190 15:50:16 -349.788299 51.602044 BFGS: 191 15:50:16 -356.581047 52.246259 BFGS: 192 15:50:16 -363.461690 52.780215 BFGS: 193 15:50:16 -370.420905 53.239211 BFGS: 194 15:50:16 -377.445234 53.538575 BFGS: 195 15:50:16 -384.519324 53.630847 BFGS: 196 15:50:16 -391.624096 53.498240 BFGS: 197 15:50:16 -398.757800 53.130381 BFGS: 198 15:50:17 -405.898308 52.513063 BFGS: 199 15:50:17 -413.019673 51.569431 BFGS: 200 15:50:17 -420.092092 50.324587 BFGS: 201 15:50:17 -427.089119 48.694137 BFGS: 202 15:50:17 -433.960260 46.558083 BFGS: 203 15:50:17 -440.663536 43.905791 BFGS: 204 15:50:17 -447.143715 40.743089 BFGS: 205 15:50:17 -453.124690 37.056187 BFGS: 206 15:50:17 -458.089445 33.257739 BFGS: 207 15:50:18 -462.179473 29.479065 BFGS: 208 15:50:18 -465.601342 27.253109 BFGS: 209 15:50:18 -468.483593 26.487797 BFGS: 210 15:50:18 -470.927128 25.648561 BFGS: 211 15:50:18 -473.017592 24.720880 BFGS: 212 15:50:18 -474.791251 23.710076 BFGS: 213 15:50:18 -476.273675 22.594589 BFGS: 214 15:50:18 -477.519665 21.336086 BFGS: 215 15:50:19 -478.544659 19.900741 BFGS: 216 15:50:19 -479.362171 18.239254 BFGS: 217 15:50:19 -479.989240 16.258280 BFGS: 218 15:50:19 -480.446527 13.837188 BFGS: 219 15:50:19 -480.807228 13.017169 BFGS: 220 15:50:19 -481.151893 13.237396 BFGS: 221 15:50:19 -481.924045 9.797411 BFGS: 222 15:50:19 -482.356853 4.274558 BFGS: 223 15:50:19 -482.448694 0.725146 BFGS: 224 15:50:20 -482.454732 0.209792 BFGS: 225 15:50:20 -482.455312 0.029719 BFGS: 226 15:50:20 -482.455327 0.004767 BFGS: 227 15:50:20 -482.455327 0.000247 BFGS: 228 15:50:20 -482.455327 0.000094 BFGS: 229 15:50:20 -482.455327 0.000038 BFGS: 230 15:50:20 -482.455327 0.000004 BFGS: 231 15:50:20 -482.455327 0.000000 BFGS: 232 15:50:20 -482.455327 0.000000 BFGS: 233 15:50:21 -482.455327 0.000000 Minimization converged after 233 steps. Maximum force component: 1.073730167610116e-09 eV/Angstrom Maximum stress component: 2.7379432846262046e-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'] basis = [[0.00000000e+00 8.77081778e-33 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.12091341e-33 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.55801021e-47 1.40333084e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.65348544e-33] [1.38778179e-01 6.38778179e-01 0.00000000e+00] [8.61221821e-01 3.61221821e-01 0.00000000e+00] [3.61221821e-01 1.38778179e-01 0.00000000e+00] [6.38778179e-01 8.61221821e-01 9.92091264e-33] [8.61221821e-01 6.38778179e-01 5.00000000e-01] [1.38778179e-01 3.61221821e-01 5.00000000e-01] [6.38778179e-01 1.38778179e-01 5.00000000e-01] [3.61221821e-01 8.61221821e-01 5.00000000e-01]] cellpar = Cell([[3.5133416170771596, -2.798608884452876e-35, 1.1163885443833453e-31], [-7.654293175981663e-35, 3.5133416170771348, -1.4153611256758986e-16], [-5.567731684476615e-32, -1.6117269611265843e-16, 7.454526874852946]]) forces = [[-1.03932669e-30 -1.25553553e-45 5.80707751e-29] [ 1.03932669e-30 1.52571407e-45 -7.05670178e-29] [ 1.03932669e-30 -5.08571356e-46 2.35223393e-29] [-1.03932669e-30 -1.77999975e-45 8.23281875e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.07373017e-09 -1.07373017e-09 4.32555699e-26] [ 1.07373017e-09 1.07373017e-09 -4.32554780e-26] [ 1.07373017e-09 -1.07373017e-09 4.32552024e-26] [-1.07373017e-09 1.07373017e-09 -4.32555699e-26] [ 1.07373017e-09 -1.07373017e-09 4.32554780e-26] [-1.07373017e-09 1.07373017e-09 -4.32555699e-26] [-1.07373017e-09 -1.07373017e-09 4.32556618e-26] [ 1.07373017e-09 1.07373017e-09 -4.32555699e-26]] stress = [-8.96181744e-11 -8.96181744e-11 -2.73794328e-10 -5.41300679e-26 8.53688370e-42 2.12655131e-57] energy per atom = -30.15345793225774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0