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 12:35:21 443.478410 1479.457028 BFGS: 1 12:35:21 115.589936 382.446103 BFGS: 2 12:35:21 107.789700 377.482443 BFGS: 3 12:35:21 98.096672 364.826821 BFGS: 4 12:35:21 87.793638 348.933329 BFGS: 5 12:35:22 77.555932 332.172347 BFGS: 6 12:35:22 67.659766 315.544678 BFGS: 7 12:35:22 58.200926 299.429653 BFGS: 8 12:35:22 49.203693 283.958496 BFGS: 9 12:35:22 40.664833 269.165529 BFGS: 10 12:35:22 32.570611 255.046836 BFGS: 11 12:35:23 24.903460 241.583343 BFGS: 12 12:35:23 17.644669 228.750199 BFGS: 13 12:35:23 10.775499 216.520710 BFGS: 14 12:35:23 4.277659 204.868048 BFGS: 15 12:35:23 -1.866506 193.765989 BFGS: 16 12:35:23 -7.673937 183.189238 BFGS: 17 12:35:24 -13.160847 173.113552 BFGS: 18 12:35:24 -18.342731 163.515774 BFGS: 19 12:35:24 -23.234381 154.373825 BFGS: 20 12:35:24 -27.849919 145.666673 BFGS: 21 12:35:24 -32.202825 137.374296 BFGS: 22 12:35:24 -36.305960 129.477638 BFGS: 23 12:35:25 -40.171604 121.958565 BFGS: 24 12:35:25 -43.811477 114.799824 BFGS: 25 12:35:25 -47.236772 107.985000 BFGS: 26 12:35:25 -50.458178 101.498478 BFGS: 27 12:35:25 -53.485908 95.325404 BFGS: 28 12:35:26 -56.329723 89.451647 BFGS: 29 12:35:26 -58.998959 83.863770 BFGS: 30 12:35:26 -61.502545 78.548995 BFGS: 31 12:35:26 -63.849031 73.495170 BFGS: 32 12:35:26 -66.046607 68.690748 BFGS: 33 12:35:26 -68.103125 64.124754 BFGS: 34 12:35:26 -70.026122 59.786762 BFGS: 35 12:35:27 -71.822839 55.666874 BFGS: 36 12:35:27 -73.500242 51.755694 BFGS: 37 12:35:27 -75.065045 48.044315 BFGS: 38 12:35:27 -76.523725 44.524294 BFGS: 39 12:35:27 -77.882549 41.187638 BFGS: 40 12:35:27 -79.147592 38.026793 BFGS: 41 12:35:28 -80.324759 35.034623 BFGS: 42 12:35:28 -81.419868 32.187183 BFGS: 43 12:35:28 -82.435466 29.525165 BFGS: 44 12:35:28 -83.380185 27.010974 BFGS: 45 12:35:28 -84.259393 24.639245 BFGS: 46 12:35:28 -85.078409 22.404958 BFGS: 47 12:35:29 -85.842522 20.303435 BFGS: 48 12:35:29 -86.557012 18.330337 BFGS: 49 12:35:29 -87.227327 16.481653 BFGS: 50 12:35:29 -87.838950 14.814864 BFGS: 51 12:35:29 -88.382631 13.352402 BFGS: 52 12:35:30 -88.870569 12.072417 BFGS: 53 12:35:30 -89.314055 10.948447 BFGS: 54 12:35:30 -89.722161 9.958320 BFGS: 55 12:35:30 -90.102181 9.083414 BFGS: 56 12:35:31 -90.460860 8.308049 BFGS: 57 12:35:31 -90.802572 7.621170 BFGS: 58 12:35:31 -91.130775 7.008788 BFGS: 59 12:35:31 -91.448614 6.476664 BFGS: 60 12:35:31 -91.759482 5.986701 BFGS: 61 12:35:32 -92.064659 5.546491 BFGS: 62 12:35:32 -92.365780 5.150282 BFGS: 63 12:35:32 -92.664193 4.793069 BFGS: 64 12:35:32 -92.961007 4.470427 BFGS: 65 12:35:33 -93.258628 4.178317 BFGS: 66 12:35:33 -93.557662 3.913894 BFGS: 67 12:35:33 -93.858189 3.685469 BFGS: 68 12:35:33 -94.161619 3.493464 BFGS: 69 12:35:33 -94.469286 3.336589 BFGS: 70 12:35:34 -94.782390 3.212834 BFGS: 71 12:35:34 -95.103743 3.131843 BFGS: 72 12:35:34 -95.434268 3.067683 BFGS: 73 12:35:34 -95.772933 3.041512 BFGS: 74 12:35:34 -96.120318 3.113775 BFGS: 75 12:35:35 -96.476894 3.183377 BFGS: 76 12:35:35 -96.843045 3.250697 BFGS: 77 12:35:35 -97.219107 3.319477 BFGS: 78 12:35:35 -97.605700 3.383362 BFGS: 79 12:35:35 -98.003061 3.454358 BFGS: 80 12:35:36 -98.412042 3.517228 BFGS: 81 12:35:36 -98.832073 3.577687 BFGS: 82 12:35:36 -99.262975 3.637760 BFGS: 83 12:35:36 -99.704882 3.697684 BFGS: 84 12:35:36 -100.157930 3.768234 BFGS: 85 12:35:37 -100.622255 3.905519 BFGS: 86 12:35:37 -101.098003 4.049762 BFGS: 87 12:35:37 -101.585326 4.200272 BFGS: 88 12:35:37 -102.084387 4.356420 BFGS: 89 12:35:37 -102.596342 4.520276 BFGS: 90 12:35:37 -103.122842 4.685953 BFGS: 91 12:35:38 -103.661689 4.855602 BFGS: 92 12:35:38 -104.213099 5.028783 BFGS: 93 12:35:38 -104.777304 5.205093 BFGS: 94 12:35:38 -105.354548 5.384158 BFGS: 95 12:35:39 -105.945094 5.565637 BFGS: 96 12:35:39 -106.549822 5.760338 BFGS: 97 12:35:39 -107.169246 5.945976 BFGS: 98 12:35:39 -107.802843 6.133086 BFGS: 99 12:35:39 -108.450939 6.321435 BFGS: 100 12:35:40 -109.113876 6.510814 BFGS: 101 12:35:40 -109.792727 6.680221 BFGS: 102 12:35:40 -110.489701 6.871004 BFGS: 103 12:35:40 -111.202687 7.062274 BFGS: 104 12:35:41 -111.932096 7.253899 BFGS: 105 12:35:41 -112.678446 7.445761 BFGS: 106 12:35:41 -113.444148 7.633141 BFGS: 107 12:35:41 -114.230063 7.834523 BFGS: 108 12:35:42 -115.036768 8.024651 BFGS: 109 12:35:42 -115.862366 8.214732 BFGS: 110 12:35:42 -116.707378 8.404722 BFGS: 111 12:35:42 -117.572347 8.594589 BFGS: 112 12:35:43 -118.457831 8.784308 BFGS: 113 12:35:43 -119.364410 8.973867 BFGS: 114 12:35:43 -120.292683 9.163261 BFGS: 115 12:35:43 -121.243271 9.352497 BFGS: 116 12:35:44 -122.216814 9.541588 BFGS: 117 12:35:44 -123.213975 9.730553 BFGS: 118 12:35:44 -124.235439 9.919423 BFGS: 119 12:35:44 -125.281915 10.108231 BFGS: 120 12:35:45 -126.354132 10.297020 BFGS: 121 12:35:45 -127.452848 10.485836 BFGS: 122 12:35:45 -128.581558 10.664583 BFGS: 123 12:35:45 -129.739312 10.853060 BFGS: 124 12:35:46 -130.927632 11.043111 BFGS: 125 12:35:46 -132.145751 11.233199 BFGS: 126 12:35:46 -133.394568 11.423432 BFGS: 127 12:35:46 -134.675010 11.613915 BFGS: 128 12:35:47 -135.988033 11.804754 BFGS: 129 12:35:47 -137.334623 11.996056 BFGS: 130 12:35:47 -138.715799 12.187926 BFGS: 131 12:35:48 -140.132613 12.380473 BFGS: 132 12:35:48 -141.587071 12.573803 BFGS: 133 12:35:48 -143.080025 12.767759 BFGS: 134 12:35:48 -144.612005 12.962714 BFGS: 135 12:35:49 -146.184205 13.158779 BFGS: 136 12:35:49 -147.797856 13.356066 BFGS: 137 12:35:49 -149.454232 13.554687 BFGS: 138 12:35:50 -151.154644 13.754755 BFGS: 139 12:35:50 -152.900446 13.956383 BFGS: 140 12:35:50 -154.693036 14.159685 BFGS: 141 12:35:50 -156.533855 14.364774 BFGS: 142 12:35:51 -158.424388 14.571767 BFGS: 143 12:35:51 -160.368575 14.780023 BFGS: 144 12:35:51 -162.372815 14.992430 BFGS: 145 12:35:52 -164.432465 15.206614 BFGS: 146 12:35:52 -166.554094 15.566347 BFGS: 147 12:35:52 -168.733920 16.023674 BFGS: 148 12:35:53 -170.973756 16.496104 BFGS: 149 12:35:53 -173.275466 16.984055 BFGS: 150 12:35:53 -175.642748 17.527567 BFGS: 151 12:35:54 -178.078792 18.049479 BFGS: 152 12:35:54 -180.586467 18.626247 BFGS: 153 12:35:54 -183.164441 19.183804 BFGS: 154 12:35:55 -185.814637 19.759109 BFGS: 155 12:35:55 -188.539244 20.352588 BFGS: 156 12:35:55 -191.340507 20.964660 BFGS: 157 12:35:56 -194.220720 21.595733 BFGS: 158 12:35:56 -197.182230 22.246198 BFGS: 159 12:35:57 -200.227430 22.916427 BFGS: 160 12:35:57 -203.358761 23.606768 BFGS: 161 12:35:57 -206.579400 24.368292 BFGS: 162 12:35:58 -209.895879 25.102047 BFGS: 163 12:35:58 -213.306277 25.856791 BFGS: 164 12:35:58 -216.813184 26.632710 BFGS: 165 12:35:59 -220.419217 27.429928 BFGS: 166 12:35:59 -224.127011 28.248491 BFGS: 167 12:36:00 -227.939857 29.100354 BFGS: 168 12:36:00 -231.860732 29.962165 BFGS: 169 12:36:00 -235.891376 30.844911 BFGS: 170 12:36:01 -240.034389 31.748205 BFGS: 171 12:36:01 -244.292331 32.671506 BFGS: 172 12:36:01 -248.673079 33.675594 BFGS: 173 12:36:02 -253.178467 34.637520 BFGS: 174 12:36:02 -257.813600 35.702122 BFGS: 175 12:36:03 -262.573343 36.700791 BFGS: 176 12:36:03 -267.459515 37.713716 BFGS: 177 12:36:04 -272.474047 38.738827 BFGS: 178 12:36:04 -277.624438 39.867853 BFGS: 179 12:36:04 -282.911027 40.936973 BFGS: 180 12:36:05 -288.332793 41.986396 BFGS: 181 12:36:05 -293.891317 43.079735 BFGS: 182 12:36:06 -299.585196 44.137076 BFGS: 183 12:36:06 -305.412447 45.173797 BFGS: 184 12:36:06 -311.372811 46.209985 BFGS: 185 12:36:07 -317.467531 47.228009 BFGS: 186 12:36:07 -323.692384 48.194930 BFGS: 187 12:36:08 -330.041075 49.121363 BFGS: 188 12:36:08 -336.509714 50.017588 BFGS: 189 12:36:08 -343.095202 50.839261 BFGS: 190 12:36:09 -349.788299 51.602044 BFGS: 191 12:36:09 -356.581047 52.246259 BFGS: 192 12:36:10 -363.461690 52.780215 BFGS: 193 12:36:10 -370.420905 53.239211 BFGS: 194 12:36:11 -377.445234 53.538575 BFGS: 195 12:36:11 -384.519324 53.630847 BFGS: 196 12:36:12 -391.624096 53.498240 BFGS: 197 12:36:12 -398.757800 53.130381 BFGS: 198 12:36:13 -405.898308 52.513063 BFGS: 199 12:36:13 -413.019673 51.569431 BFGS: 200 12:36:13 -420.092092 50.324587 BFGS: 201 12:36:14 -427.089119 48.694137 BFGS: 202 12:36:14 -433.960260 46.558083 BFGS: 203 12:36:15 -440.663536 43.905791 BFGS: 204 12:36:15 -447.143715 40.743089 BFGS: 205 12:36:16 -453.124690 37.056187 BFGS: 206 12:36:16 -458.089445 33.257739 BFGS: 207 12:36:17 -462.179473 29.479065 BFGS: 208 12:36:17 -465.601342 27.253109 BFGS: 209 12:36:18 -468.483593 26.487797 BFGS: 210 12:36:18 -470.927128 25.648561 BFGS: 211 12:36:19 -473.017592 24.720880 BFGS: 212 12:36:19 -474.791251 23.710076 BFGS: 213 12:36:20 -476.273675 22.594589 BFGS: 214 12:36:20 -477.519665 21.336086 BFGS: 215 12:36:21 -478.544659 19.900741 BFGS: 216 12:36:21 -479.362171 18.239254 BFGS: 217 12:36:22 -479.989240 16.258280 BFGS: 218 12:36:22 -480.446527 13.837188 BFGS: 219 12:36:23 -480.807228 13.017169 BFGS: 220 12:36:24 -481.151893 13.237396 BFGS: 221 12:36:24 -481.924045 9.797411 BFGS: 222 12:36:25 -482.356853 4.274558 BFGS: 223 12:36:25 -482.448694 0.725146 BFGS: 224 12:36:26 -482.454732 0.209792 BFGS: 225 12:36:26 -482.455312 0.029719 BFGS: 226 12:36:27 -482.455327 0.004767 BFGS: 227 12:36:27 -482.455327 0.000247 BFGS: 228 12:36:28 -482.455327 0.000094 BFGS: 229 12:36:28 -482.455327 0.000038 BFGS: 230 12:36:29 -482.455327 0.000004 BFGS: 231 12:36:29 -482.455327 0.000000 BFGS: 232 12:36:30 -482.455327 0.000000 BFGS: 233 12:36:30 -482.455327 0.000000 Minimization converged after 233 steps. Maximum force component: 1.0740956473851955e-09 eV/Angstrom Maximum stress component: 2.73791555181965e-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 = [[2.58282160e-33 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 3.20134849e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.34806129e-48 3.50832711e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.38778179e-01 6.38778179e-01 0.00000000e+00] [8.61221821e-01 3.61221821e-01 4.96045632e-33] [3.61221821e-01 1.38778179e-01 0.00000000e+00] [6.38778179e-01 8.61221821e-01 0.00000000e+00] [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([[3.5133416170771605, 3.4306833079243475e-35, 3.3335654547652867e-31], [5.404470506489546e-35, 3.513341617077134, -6.534868682693444e-17], [-2.8588764203642316e-32, 1.6345377695006043e-17, 7.454526874852946]]) forces = [[ 3.66485736e-62 4.33052789e-32 -9.55595033e-30] [-6.66152421e-66 -4.33052789e-31 8.05484754e-48] [ 6.76570091e-62 -4.33052789e-32 -1.76417545e-29] [ 9.27386412e-62 4.33052789e-31 -2.41798851e-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] [-1.07409565e-09 -1.07409565e-09 1.99781581e-26] [ 1.07409565e-09 1.07409565e-09 -1.99781581e-26] [ 1.07409565e-09 -1.07409565e-09 1.99780663e-26] [-1.07409565e-09 1.07409565e-09 -1.99779744e-26] [ 1.07409565e-09 -1.07409565e-09 1.99781581e-26] [-1.07409565e-09 1.07409565e-09 -1.99781581e-26] [-1.07409565e-09 -1.07409565e-09 1.99779744e-26] [ 1.07409565e-09 1.07409565e-09 -1.99780663e-26]] stress = [-8.96183378e-11 -8.96183378e-11 -2.73791555e-10 6.97559234e-26 4.38340545e-42 -1.03247996e-57] energy per atom = -30.153457932257755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0