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 09:14:34 443.478410 1479.4570 BFGS: 1 09:14:34 115.589936 382.4461 BFGS: 2 09:14:34 107.789700 377.4824 BFGS: 3 09:14:34 98.096672 364.8268 BFGS: 4 09:14:34 87.793638 348.9333 BFGS: 5 09:14:34 77.555932 332.1723 BFGS: 6 09:14:34 67.659766 315.5447 BFGS: 7 09:14:34 58.200926 299.4297 BFGS: 8 09:14:34 49.203693 283.9585 BFGS: 9 09:14:34 40.664833 269.1655 BFGS: 10 09:14:34 32.570611 255.0468 BFGS: 11 09:14:34 24.903460 241.5833 BFGS: 12 09:14:34 17.644669 228.7502 BFGS: 13 09:14:34 10.775499 216.5207 BFGS: 14 09:14:34 4.277659 204.8680 BFGS: 15 09:14:34 -1.866506 193.7660 BFGS: 16 09:14:34 -7.673937 183.1892 BFGS: 17 09:14:34 -13.160847 173.1136 BFGS: 18 09:14:34 -18.342731 163.5158 BFGS: 19 09:14:34 -23.234381 154.3738 BFGS: 20 09:14:34 -27.849919 145.6667 BFGS: 21 09:14:34 -32.202825 137.3743 BFGS: 22 09:14:34 -36.305960 129.4776 BFGS: 23 09:14:34 -40.171604 121.9586 BFGS: 24 09:14:34 -43.811477 114.7998 BFGS: 25 09:14:34 -47.236772 107.9850 BFGS: 26 09:14:34 -50.458178 101.4985 BFGS: 27 09:14:34 -53.485908 95.3254 BFGS: 28 09:14:34 -56.329723 89.4516 BFGS: 29 09:14:34 -58.998959 83.8638 BFGS: 30 09:14:34 -61.502545 78.5490 BFGS: 31 09:14:34 -63.849031 73.4952 BFGS: 32 09:14:35 -66.046607 68.6907 BFGS: 33 09:14:35 -68.103125 64.1248 BFGS: 34 09:14:35 -70.026122 59.7868 BFGS: 35 09:14:35 -71.822839 55.6669 BFGS: 36 09:14:35 -73.500242 51.7557 BFGS: 37 09:14:35 -75.065045 48.0443 BFGS: 38 09:14:35 -76.523725 44.5243 BFGS: 39 09:14:35 -77.882549 41.1876 BFGS: 40 09:14:35 -79.147592 38.0268 BFGS: 41 09:14:35 -80.324759 35.0346 BFGS: 42 09:14:35 -81.419868 32.1872 BFGS: 43 09:14:35 -82.435466 29.5252 BFGS: 44 09:14:35 -83.380185 27.0110 BFGS: 45 09:14:35 -84.259393 24.6392 BFGS: 46 09:14:35 -85.078409 22.4050 BFGS: 47 09:14:35 -85.842522 20.3034 BFGS: 48 09:14:35 -86.557012 18.3303 BFGS: 49 09:14:35 -87.227327 16.4817 BFGS: 50 09:14:35 -87.838950 14.8149 BFGS: 51 09:14:35 -88.382631 13.3524 BFGS: 52 09:14:35 -88.870569 12.0724 BFGS: 53 09:14:35 -89.314055 10.9484 BFGS: 54 09:14:35 -89.722161 9.9583 BFGS: 55 09:14:35 -90.102181 9.0834 BFGS: 56 09:14:35 -90.460860 8.3080 BFGS: 57 09:14:35 -90.802572 7.6212 BFGS: 58 09:14:35 -91.130775 7.0088 BFGS: 59 09:14:35 -91.448614 6.4767 BFGS: 60 09:14:35 -91.759482 5.9867 BFGS: 61 09:14:35 -92.064659 5.5465 BFGS: 62 09:14:35 -92.365780 5.1503 BFGS: 63 09:14:35 -92.664193 4.7931 BFGS: 64 09:14:35 -92.961007 4.4704 BFGS: 65 09:14:35 -93.258628 4.1783 BFGS: 66 09:14:35 -93.557662 3.9139 BFGS: 67 09:14:35 -93.858189 3.6855 BFGS: 68 09:14:35 -94.161619 3.4935 BFGS: 69 09:14:35 -94.469286 3.3366 BFGS: 70 09:14:35 -94.782390 3.2128 BFGS: 71 09:14:35 -95.103743 3.1318 BFGS: 72 09:14:35 -95.434268 3.0677 BFGS: 73 09:14:35 -95.772933 3.0415 BFGS: 74 09:14:35 -96.120318 3.1138 BFGS: 75 09:14:35 -96.476894 3.1834 BFGS: 76 09:14:35 -96.843045 3.2507 BFGS: 77 09:14:35 -97.219107 3.3195 BFGS: 78 09:14:35 -97.605700 3.3834 BFGS: 79 09:14:35 -98.003061 3.4544 BFGS: 80 09:14:35 -98.412042 3.5172 BFGS: 81 09:14:35 -98.832073 3.5777 BFGS: 82 09:14:35 -99.262975 3.6378 BFGS: 83 09:14:35 -99.704882 3.6977 BFGS: 84 09:14:35 -100.157930 3.7682 BFGS: 85 09:14:35 -100.622255 3.9055 BFGS: 86 09:14:35 -101.098003 4.0498 BFGS: 87 09:14:35 -101.585326 4.2003 BFGS: 88 09:14:35 -102.084387 4.3564 BFGS: 89 09:14:35 -102.596342 4.5203 BFGS: 90 09:14:35 -103.122842 4.6860 BFGS: 91 09:14:35 -103.661689 4.8556 BFGS: 92 09:14:35 -104.213099 5.0288 BFGS: 93 09:14:35 -104.777304 5.2051 BFGS: 94 09:14:35 -105.354548 5.3842 BFGS: 95 09:14:35 -105.945094 5.5656 BFGS: 96 09:14:35 -106.549822 5.7603 BFGS: 97 09:14:36 -107.169246 5.9460 BFGS: 98 09:14:36 -107.802843 6.1331 BFGS: 99 09:14:36 -108.450939 6.3214 BFGS: 100 09:14:36 -109.113876 6.5108 BFGS: 101 09:14:36 -109.792727 6.6802 BFGS: 102 09:14:36 -110.489701 6.8710 BFGS: 103 09:14:36 -111.202687 7.0623 BFGS: 104 09:14:36 -111.932096 7.2539 BFGS: 105 09:14:36 -112.678446 7.4458 BFGS: 106 09:14:36 -113.444148 7.6331 BFGS: 107 09:14:36 -114.230063 7.8345 BFGS: 108 09:14:36 -115.036768 8.0247 BFGS: 109 09:14:36 -115.862366 8.2147 BFGS: 110 09:14:36 -116.707378 8.4047 BFGS: 111 09:14:36 -117.572347 8.5946 BFGS: 112 09:14:36 -118.457831 8.7843 BFGS: 113 09:14:36 -119.364410 8.9739 BFGS: 114 09:14:36 -120.292683 9.1633 BFGS: 115 09:14:36 -121.243271 9.3525 BFGS: 116 09:14:36 -122.216814 9.5416 BFGS: 117 09:14:36 -123.213975 9.7306 BFGS: 118 09:14:36 -124.235439 9.9194 BFGS: 119 09:14:36 -125.281915 10.1082 BFGS: 120 09:14:36 -126.354132 10.2970 BFGS: 121 09:14:36 -127.452848 10.4858 BFGS: 122 09:14:36 -128.581558 10.6646 BFGS: 123 09:14:36 -129.739312 10.8531 BFGS: 124 09:14:36 -130.927632 11.0431 BFGS: 125 09:14:36 -132.145751 11.2332 BFGS: 126 09:14:36 -133.394568 11.4234 BFGS: 127 09:14:36 -134.675010 11.6139 BFGS: 128 09:14:36 -135.988033 11.8048 BFGS: 129 09:14:36 -137.334623 11.9961 BFGS: 130 09:14:36 -138.715799 12.1879 BFGS: 131 09:14:36 -140.132613 12.3805 BFGS: 132 09:14:36 -141.587071 12.5738 BFGS: 133 09:14:36 -143.080025 12.7678 BFGS: 134 09:14:36 -144.612005 12.9627 BFGS: 135 09:14:36 -146.184205 13.1588 BFGS: 136 09:14:36 -147.797856 13.3561 BFGS: 137 09:14:36 -149.454232 13.5547 BFGS: 138 09:14:36 -151.154644 13.7548 BFGS: 139 09:14:36 -152.900446 13.9564 BFGS: 140 09:14:36 -154.693036 14.1597 BFGS: 141 09:14:36 -156.533855 14.3648 BFGS: 142 09:14:36 -158.424388 14.5718 BFGS: 143 09:14:36 -160.368575 14.7800 BFGS: 144 09:14:36 -162.372815 14.9924 BFGS: 145 09:14:36 -164.432465 15.2066 BFGS: 146 09:14:36 -166.554094 15.5663 BFGS: 147 09:14:37 -168.733920 16.0237 BFGS: 148 09:14:37 -170.973756 16.4961 BFGS: 149 09:14:37 -173.275466 16.9841 BFGS: 150 09:14:37 -175.642748 17.5276 BFGS: 151 09:14:37 -178.078792 18.0495 BFGS: 152 09:14:37 -180.586467 18.6262 BFGS: 153 09:14:37 -183.164441 19.1838 BFGS: 154 09:14:37 -185.814637 19.7591 BFGS: 155 09:14:37 -188.539244 20.3526 BFGS: 156 09:14:37 -191.340507 20.9647 BFGS: 157 09:14:37 -194.220720 21.5957 BFGS: 158 09:14:37 -197.182230 22.2462 BFGS: 159 09:14:37 -200.227430 22.9164 BFGS: 160 09:14:37 -203.358761 23.6068 BFGS: 161 09:14:38 -206.579400 24.3683 BFGS: 162 09:14:38 -209.895879 25.1020 BFGS: 163 09:14:38 -213.306277 25.8568 BFGS: 164 09:14:38 -216.813184 26.6327 BFGS: 165 09:14:38 -220.419217 27.4299 BFGS: 166 09:14:38 -224.127011 28.2485 BFGS: 167 09:14:38 -227.939857 29.1004 BFGS: 168 09:14:38 -231.860732 29.9622 BFGS: 169 09:14:38 -235.891376 30.8449 BFGS: 170 09:14:38 -240.034389 31.7482 BFGS: 171 09:14:38 -244.292331 32.6715 BFGS: 172 09:14:38 -248.673079 33.6756 BFGS: 173 09:14:38 -253.178467 34.6375 BFGS: 174 09:14:38 -257.813600 35.7021 BFGS: 175 09:14:38 -262.573343 36.7008 BFGS: 176 09:14:38 -267.459515 37.7137 BFGS: 177 09:14:38 -272.474047 38.7388 BFGS: 178 09:14:38 -277.624438 39.8679 BFGS: 179 09:14:38 -282.911027 40.9370 BFGS: 180 09:14:38 -288.332793 41.9864 BFGS: 181 09:14:38 -293.891317 43.0797 BFGS: 182 09:14:39 -299.585196 44.1371 BFGS: 183 09:14:39 -305.412447 45.1738 BFGS: 184 09:14:39 -311.372811 46.2100 BFGS: 185 09:14:39 -317.467531 47.2280 BFGS: 186 09:14:39 -323.692384 48.1949 BFGS: 187 09:14:39 -330.041075 49.1214 BFGS: 188 09:14:39 -336.509714 50.0176 BFGS: 189 09:14:39 -343.095202 50.8393 BFGS: 190 09:14:39 -349.788299 51.6020 BFGS: 191 09:14:39 -356.581047 52.2463 BFGS: 192 09:14:39 -363.461690 52.7802 BFGS: 193 09:14:39 -370.420905 53.2392 BFGS: 194 09:14:39 -377.445234 53.5386 BFGS: 195 09:14:39 -384.519324 53.6308 BFGS: 196 09:14:39 -391.624096 53.4982 BFGS: 197 09:14:40 -398.757800 53.1304 BFGS: 198 09:14:40 -405.898308 52.5131 BFGS: 199 09:14:40 -413.019673 51.5694 BFGS: 200 09:14:40 -420.092092 50.3246 BFGS: 201 09:14:40 -427.089119 48.6941 BFGS: 202 09:14:40 -433.960260 46.5581 BFGS: 203 09:14:40 -440.663536 43.9058 BFGS: 204 09:14:40 -447.143715 40.7431 BFGS: 205 09:14:40 -453.124690 37.0562 BFGS: 206 09:14:40 -458.089445 33.2577 BFGS: 207 09:14:40 -462.179473 29.4791 BFGS: 208 09:14:40 -465.601342 27.2531 BFGS: 209 09:14:40 -468.483593 26.4878 BFGS: 210 09:14:40 -470.927128 25.6486 BFGS: 211 09:14:40 -473.017592 24.7209 BFGS: 212 09:14:40 -474.791251 23.7101 BFGS: 213 09:14:40 -476.273675 22.5946 BFGS: 214 09:14:40 -477.519665 21.3361 BFGS: 215 09:14:40 -478.544659 19.9007 BFGS: 216 09:14:41 -479.362171 18.2393 BFGS: 217 09:14:41 -479.989240 16.2583 BFGS: 218 09:14:41 -480.446527 13.8372 BFGS: 219 09:14:41 -480.807228 13.0172 BFGS: 220 09:14:41 -481.151893 13.2374 BFGS: 221 09:14:41 -481.924045 9.7974 BFGS: 222 09:14:41 -482.356853 4.2746 BFGS: 223 09:14:41 -482.448694 0.7251 BFGS: 224 09:14:41 -482.454732 0.2098 BFGS: 225 09:14:41 -482.455312 0.0297 BFGS: 226 09:14:41 -482.455327 0.0048 BFGS: 227 09:14:41 -482.455327 0.0002 BFGS: 228 09:14:41 -482.455327 0.0001 BFGS: 229 09:14:41 -482.455327 0.0000 BFGS: 230 09:14:41 -482.455327 0.0000 BFGS: 231 09:14:41 -482.455327 0.0000 BFGS: 232 09:14:41 -482.455327 0.0000 BFGS: 233 09:14:41 -482.455327 0.0000 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