element(s): ['Al', 'Li'] AFLOW prototype label: A4B9_mC26_12_2i_a4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.709', '0.23922176', '0.96310332', '163.3866', '0.067282829', '0.21845726', '0.68113674', '0.066808465', '0.55456848', '0.6394269', '0.60616383', '0.83849363', '0.16484005', '0.47314522', '0.2159783', '0.67250295'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.06728283 0. 0.21845726] [0.68113674 0. 0.06680846] [0. 0. 0. ] [0.55456848 0. 0.6394269 ] [0.60616383 0. 0.83849363] [0.16484005 0. 0.47314522] [0.2159783 0. 0.67250295]] spacegroup = 12 cell = [[18.709, 0, 0], [0, 4.4756, 0], [-17.266522578758, 0, 5.1517713193862]] ========================================= Step Time Energy fmax BFGS: 0 15:48:32 -193.424718 11.242291 BFGS: 1 15:48:32 -195.182680 11.298726 BFGS: 2 15:48:32 -196.948067 11.351323 BFGS: 3 15:48:32 -198.718973 11.399610 BFGS: 4 15:48:32 -200.493581 11.443234 BFGS: 5 15:48:32 -202.269925 11.481989 BFGS: 6 15:48:32 -204.045822 11.516361 BFGS: 7 15:48:33 -205.819470 11.545533 BFGS: 8 15:48:33 -207.589530 11.570503 BFGS: 9 15:48:33 -209.355084 11.592080 BFGS: 10 15:48:33 -211.116361 11.613661 BFGS: 11 15:48:33 -212.865919 11.632716 BFGS: 12 15:48:33 -214.586090 11.649832 BFGS: 13 15:48:33 -216.278736 11.670226 BFGS: 14 15:48:33 -217.949698 11.688879 BFGS: 15 15:48:33 -219.602465 11.718089 BFGS: 16 15:48:33 -221.241060 11.751745 BFGS: 17 15:48:33 -222.867946 11.783083 BFGS: 18 15:48:33 -224.485080 11.813191 BFGS: 19 15:48:33 -226.094565 11.843830 BFGS: 20 15:48:34 -227.697572 11.868609 BFGS: 21 15:48:34 -229.296202 11.917998 BFGS: 22 15:48:34 -230.890251 11.962049 BFGS: 23 15:48:34 -232.481283 12.001321 BFGS: 24 15:48:34 -234.067767 12.038063 BFGS: 25 15:48:34 -235.647928 12.070406 BFGS: 26 15:48:34 -237.222731 12.101250 BFGS: 27 15:48:34 -238.790464 12.126177 BFGS: 28 15:48:34 -240.350528 12.155656 BFGS: 29 15:48:34 -241.899831 12.172457 BFGS: 30 15:48:34 -243.443415 12.189462 BFGS: 31 15:48:34 -244.981727 12.201069 BFGS: 32 15:48:35 -246.519648 12.204627 BFGS: 33 15:48:35 -248.056220 12.207342 BFGS: 34 15:48:35 -249.588797 12.197906 BFGS: 35 15:48:35 -251.118839 12.182274 BFGS: 36 15:48:36 -252.645951 12.163353 BFGS: 37 15:48:36 -254.169784 12.132226 BFGS: 38 15:48:36 -255.686717 12.096420 BFGS: 39 15:48:36 -257.197008 12.054938 BFGS: 40 15:48:37 -258.701596 12.006733 BFGS: 41 15:48:37 -260.199078 11.951977 BFGS: 42 15:48:37 -261.687268 11.887025 BFGS: 43 15:48:38 -263.165427 11.820198 BFGS: 44 15:48:38 -264.630564 11.739517 BFGS: 45 15:48:38 -266.085745 11.649045 BFGS: 46 15:48:39 -267.528367 11.554858 BFGS: 47 15:48:39 -268.957451 11.446959 BFGS: 48 15:48:39 -270.373626 11.328834 BFGS: 49 15:48:39 -271.773728 11.201634 BFGS: 50 15:48:40 -273.158234 11.068497 BFGS: 51 15:48:40 -274.524331 10.923216 BFGS: 52 15:48:41 -275.875174 10.766686 BFGS: 53 15:48:41 -277.205791 10.606245 BFGS: 54 15:48:41 -278.514466 10.428361 BFGS: 55 15:48:42 -279.804809 10.248851 BFGS: 56 15:48:42 -281.067660 10.049287 BFGS: 57 15:48:42 -282.311174 9.839015 BFGS: 58 15:48:43 -283.525723 9.616993 BFGS: 59 15:48:43 -284.719747 9.380346 BFGS: 60 15:48:43 -285.881922 9.130981 BFGS: 61 15:48:43 -287.021022 8.862653 BFGS: 62 15:48:43 -288.122196 8.589346 BFGS: 63 15:48:43 -289.201330 8.291472 BFGS: 64 15:48:44 -290.228862 7.979769 BFGS: 65 15:48:44 -291.246873 7.642102 BFGS: 66 15:48:44 -292.184713 7.301133 BFGS: 67 15:48:44 -293.140608 6.919149 BFGS: 68 15:48:44 -293.988023 6.544856 BFGS: 69 15:48:44 -294.843093 6.126709 BFGS: 70 15:48:45 -295.612456 5.705595 BFGS: 71 15:48:45 -296.352566 5.250861 BFGS: 72 15:48:45 -297.023633 4.832410 BFGS: 73 15:48:45 -297.646519 4.402050 BFGS: 74 15:48:46 -298.200043 3.947157 BFGS: 75 15:48:46 -298.693899 3.457510 BFGS: 76 15:48:46 -299.113307 2.943743 BFGS: 77 15:48:47 -299.462739 2.402448 BFGS: 78 15:48:47 -299.728818 1.821054 BFGS: 79 15:48:47 -299.905757 1.212852 BFGS: 80 15:48:48 -299.994894 0.595980 BFGS: 81 15:48:48 -300.007508 0.220372 BFGS: 82 15:48:48 -300.011252 0.232201 BFGS: 83 15:48:48 -300.013161 0.178415 BFGS: 84 15:48:48 -300.016346 0.178132 BFGS: 85 15:48:49 -300.020545 0.216862 BFGS: 86 15:48:49 -300.024354 0.304775 BFGS: 87 15:48:49 -300.029508 0.354325 BFGS: 88 15:48:49 -300.039577 0.428854 BFGS: 89 15:48:50 -300.050573 0.530405 BFGS: 90 15:48:50 -300.062504 0.664618 BFGS: 91 15:48:50 -300.076711 0.787549 BFGS: 92 15:48:50 -300.094573 0.915758 BFGS: 93 15:48:50 -300.116585 1.021877 BFGS: 94 15:48:50 -300.144015 1.132930 BFGS: 95 15:48:50 -300.176788 1.227143 BFGS: 96 15:48:50 -300.215660 1.319220 BFGS: 97 15:48:50 -300.260625 1.404054 BFGS: 98 15:48:50 -300.312158 1.487904 BFGS: 99 15:48:50 -300.369818 1.566565 BFGS: 100 15:48:50 -300.434051 1.643859 BFGS: 101 15:48:51 -300.504487 1.713590 BFGS: 102 15:48:51 -300.579837 1.786508 BFGS: 103 15:48:51 -300.656915 1.856776 BFGS: 104 15:48:51 -300.748470 1.916050 BFGS: 105 15:48:51 -300.837314 1.988922 BFGS: 106 15:48:51 -300.923825 2.062578 BFGS: 107 15:48:51 -301.043322 2.082345 BFGS: 108 15:48:51 -301.154444 2.137206 BFGS: 109 15:48:52 -301.254797 2.210283 BFGS: 110 15:48:52 -301.404418 2.242317 BFGS: 111 15:48:52 -301.544948 2.277639 BFGS: 112 15:48:52 -301.687709 2.311696 BFGS: 113 15:48:52 -301.767804 2.310503 BFGS: 114 15:48:52 -301.953224 2.343121 BFGS: 115 15:48:52 -302.118597 2.376055 BFGS: 116 15:48:53 -302.279041 2.404272 BFGS: 117 15:48:53 -302.438649 2.432924 BFGS: 118 15:48:53 -302.597902 2.460251 BFGS: 119 15:48:53 -302.756992 2.486733 BFGS: 120 15:48:53 -302.915840 2.512056 BFGS: 121 15:48:53 -303.074458 2.539748 BFGS: 122 15:48:53 -303.232807 2.561164 BFGS: 123 15:48:53 -303.391174 2.583985 BFGS: 124 15:48:54 -303.549159 2.605858 BFGS: 125 15:48:54 -303.706407 2.626109 BFGS: 126 15:48:54 -303.862668 2.644071 BFGS: 127 15:48:54 -304.018498 2.664751 BFGS: 128 15:48:54 -304.173005 2.678428 BFGS: 129 15:48:54 -304.326720 2.690621 BFGS: 130 15:48:54 -304.479338 2.701087 BFGS: 131 15:48:54 -304.630795 2.879978 BFGS: 132 15:48:54 -304.780972 3.105639 BFGS: 133 15:48:54 -304.929804 3.329937 BFGS: 134 15:48:55 -305.077200 3.554561 BFGS: 135 15:48:55 -305.223089 3.777663 BFGS: 136 15:48:55 -305.367387 4.000546 BFGS: 137 15:48:55 -305.510057 4.221732 BFGS: 138 15:48:55 -305.651213 4.442288 BFGS: 139 15:48:55 -305.790352 4.660779 BFGS: 140 15:48:55 -305.927810 4.878628 BFGS: 141 15:48:55 -306.063124 5.094551 BFGS: 142 15:48:55 -306.196577 5.306596 BFGS: 143 15:48:56 -306.327742 5.518843 BFGS: 144 15:48:56 -306.456996 5.727861 BFGS: 145 15:48:56 -306.584480 5.935621 BFGS: 146 15:48:56 -306.709821 6.142152 BFGS: 147 15:48:56 -306.832966 6.345095 BFGS: 148 15:48:56 -306.953629 6.546427 BFGS: 149 15:48:56 -307.072200 6.743005 BFGS: 150 15:48:56 -307.188492 6.942868 BFGS: 151 15:48:56 -307.302140 7.131038 BFGS: 152 15:48:56 -307.413383 7.324386 BFGS: 153 15:48:57 -307.522004 7.506714 BFGS: 154 15:48:57 -307.628066 7.693485 BFGS: 155 15:48:57 -307.731638 7.869660 BFGS: 156 15:48:57 -307.832973 8.050431 BFGS: 157 15:48:57 -307.931665 8.220590 BFGS: 158 15:48:57 -308.028481 8.399428 BFGS: 159 15:48:57 -308.121947 8.558283 BFGS: 160 15:48:57 -308.212930 8.728114 BFGS: 161 15:48:57 -308.301286 8.878471 BFGS: 162 15:48:57 -308.386586 9.037610 BFGS: 163 15:48:57 -308.469804 9.173457 BFGS: 164 15:48:57 -308.550500 9.329118 BFGS: 165 15:48:57 -308.628653 9.454198 BFGS: 166 15:48:57 -308.704110 9.596394 BFGS: 167 15:48:57 -308.777435 9.712493 BFGS: 168 15:48:57 -308.848207 9.841902 BFGS: 169 15:48:57 -308.916952 9.947533 BFGS: 170 15:48:57 -308.983437 10.062937 BFGS: 171 15:48:58 -309.047889 10.155548 BFGS: 172 15:48:58 -309.110504 10.257736 BFGS: 173 15:48:58 -309.171327 10.335930 BFGS: 174 15:48:58 -309.230620 10.422535 BFGS: 175 15:48:58 -309.288450 10.485375 BFGS: 176 15:48:58 -309.345342 10.553274 BFGS: 177 15:48:58 -309.401176 10.597504 BFGS: 178 15:48:58 -309.456547 10.647037 BFGS: 179 15:48:58 -309.511772 10.670664 BFGS: 180 15:48:58 -309.567014 10.697684 BFGS: 181 15:48:58 -309.622790 10.697888 BFGS: 182 15:48:58 -309.679625 10.698788 BFGS: 183 15:48:58 -309.738022 10.671734 BFGS: 184 15:48:58 -309.798294 10.642404 BFGS: 185 15:48:58 -309.861067 10.580767 BFGS: 186 15:48:58 -309.927090 10.512784 BFGS: 187 15:48:59 -309.997090 10.410624 BFGS: 188 15:48:59 -310.071926 10.296257 BFGS: 189 15:48:59 -310.152183 10.144547 BFGS: 190 15:48:59 -310.238734 9.967715 BFGS: 191 15:48:59 -310.332800 9.744442 BFGS: 192 15:48:59 -310.435843 9.486515 BFGS: 193 15:48:59 -310.549593 9.163972 BFGS: 194 15:48:59 -310.675251 8.778782 BFGS: 195 15:48:59 -310.816030 8.292251 BFGS: 196 15:48:59 -310.969080 7.694183 BFGS: 197 15:48:59 -311.125689 6.981400 BFGS: 198 15:48:59 -311.288052 6.099927 BFGS: 199 15:48:59 -311.459063 4.894806 BFGS: 200 15:48:59 -311.615892 3.503335 BFGS: 201 15:48:59 -311.705220 3.567585 BFGS: 202 15:49:00 -311.790622 3.584174 BFGS: 203 15:49:00 -311.878863 3.573862 BFGS: 204 15:49:00 -311.970766 3.541563 BFGS: 205 15:49:00 -312.067359 3.486625 BFGS: 206 15:49:00 -312.169284 3.409726 BFGS: 207 15:49:00 -312.277110 3.311030 BFGS: 208 15:49:00 -312.390950 3.182146 BFGS: 209 15:49:00 -312.512268 3.019362 BFGS: 210 15:49:00 -312.639955 2.817659 BFGS: 211 15:49:00 -312.766390 2.583153 BFGS: 212 15:49:00 -312.891892 2.308741 BFGS: 213 15:49:00 -313.012132 2.007769 BFGS: 214 15:49:01 -313.115077 1.709522 BFGS: 215 15:49:01 -313.206053 1.423260 BFGS: 216 15:49:01 -313.288043 1.152633 BFGS: 217 15:49:01 -313.363343 0.902801 BFGS: 218 15:49:01 -313.432755 0.686721 BFGS: 219 15:49:01 -313.493246 0.606973 BFGS: 220 15:49:01 -313.537155 0.532087 BFGS: 221 15:49:01 -313.570196 0.448274 BFGS: 222 15:49:01 -313.594663 0.354671 BFGS: 223 15:49:01 -313.611741 0.253853 BFGS: 224 15:49:01 -313.622058 0.145286 BFGS: 225 15:49:01 -313.625982 0.062321 BFGS: 226 15:49:01 -313.626291 0.041261 BFGS: 227 15:49:02 -313.626528 0.013876 BFGS: 228 15:49:02 -313.626545 0.011199 BFGS: 229 15:49:02 -313.626549 0.009983 BFGS: 230 15:49:02 -313.626555 0.005662 BFGS: 231 15:49:02 -313.626558 0.003378 BFGS: 232 15:49:02 -313.626559 0.001421 BFGS: 233 15:49:02 -313.626559 0.000646 BFGS: 234 15:49:02 -313.626559 0.000509 BFGS: 235 15:49:02 -313.626559 0.000283 BFGS: 236 15:49:02 -313.626559 0.000084 BFGS: 237 15:49:02 -313.626559 0.000020 BFGS: 238 15:49:02 -313.626559 0.000004 BFGS: 239 15:49:02 -313.626559 0.000001 BFGS: 240 15:49:02 -313.626559 0.000000 BFGS: 241 15:49:02 -313.626559 0.000000 BFGS: 242 15:49:02 -313.626559 0.000000 BFGS: 243 15:49:02 -313.626559 0.000000 BFGS: 244 15:49:02 -313.626559 0.000000 Minimization converged after 244 steps. Maximum force component: 5.505600233965935e-09 eV/Angstrom Maximum stress component: 8.779209965158205e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[7.37432405e-02 2.68267722e-33 2.27387704e-01] [9.26256759e-01 6.79611561e-32 7.72612296e-01] [5.73743241e-01 5.00000000e-01 2.27387704e-01] [4.26256759e-01 5.00000000e-01 7.72612296e-01] [6.90172378e-01 1.56489504e-32 7.42315901e-02] [3.09827622e-01 1.25191603e-31 9.25768410e-01] [1.90172378e-01 5.00000000e-01 7.42315901e-02] [8.09827622e-01 5.00000000e-01 9.25768410e-01] [9.49466481e-17 7.84336657e-49 3.38505894e-32] [5.00000000e-01 5.00000000e-01 8.13064010e-17] [5.38799503e-01 5.00766414e-32 6.16358762e-01] [4.61200497e-01 2.68267722e-32 3.83641238e-01] [3.87995027e-02 5.00000000e-01 6.16358762e-01] [9.61200497e-01 5.00000000e-01 3.83641238e-01] [6.16312095e-01 7.15380591e-32 8.47360387e-01] [3.83687905e-01 1.69902890e-32 1.52639613e-01] [1.16312095e-01 5.00000000e-01 8.47360387e-01] [8.83687905e-01 5.00000000e-01 1.52639613e-01] [1.54307322e-01 5.18650928e-32 4.61859833e-01] [8.45692678e-01 2.86152236e-32 5.38140167e-01] [6.54307322e-01 5.00000000e-01 4.61859833e-01] [3.45692678e-01 5.00000000e-01 5.38140167e-01] [2.33036106e-01 5.72304473e-32 6.94365731e-01] [7.66963894e-01 3.21921266e-32 3.05634269e-01] [7.33036106e-01 5.00000000e-01 6.94365731e-01] [2.66963894e-01 5.00000000e-01 3.05634269e-01]] cellpar = Cell([[14.229038541111807, -7.326251722150961e-17, -1.1410184305770654], [-1.1967239486917853e-17, 3.4459843614749617, 7.083286907020693e-17], [-13.367218500820432, 1.506852058103315e-16, 6.533831448151445]]) forces = [[-7.40535126e-10 1.60534010e-26 8.76104344e-10] [ 7.40535126e-10 -1.60534010e-26 -8.76104344e-10] [-7.40535126e-10 1.60534010e-26 8.76104344e-10] [ 7.40535126e-10 -1.60534010e-26 -8.76104344e-10] [ 1.70092990e-09 2.81906702e-26 2.32890180e-09] [-1.70092990e-09 -2.81906702e-26 -2.32890180e-09] [ 1.70092990e-09 2.81906702e-26 2.32890180e-09] [-1.70092990e-09 -2.81906702e-26 -2.32890180e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36192892e-09 -2.79912339e-26 -2.48967068e-09] [ 2.36192892e-09 2.79912339e-26 2.48967068e-09] [-2.36192892e-09 -2.79912339e-26 -2.48967068e-09] [ 2.36192892e-09 2.79912339e-26 2.48967068e-09] [ 5.50560023e-09 -3.98185032e-26 -1.20688377e-09] [-5.50560023e-09 3.98185032e-26 1.20688377e-09] [ 5.50560023e-09 -3.98185032e-26 -1.20688377e-09] [-5.50560023e-09 3.98185032e-26 1.20688377e-09] [-1.22828847e-09 -1.80971659e-26 -1.53096464e-09] [ 1.22828847e-09 1.80971659e-26 1.53096464e-09] [-1.22828847e-09 -1.80971659e-26 -1.53096464e-09] [ 1.22828847e-09 1.80971659e-26 1.53096464e-09] [-3.23487531e-09 3.03728047e-26 1.17464260e-09] [ 3.23487531e-09 -3.03728047e-26 -1.17464260e-09] [-3.23487531e-09 3.03728047e-26 1.17464260e-09] [ 3.23487531e-09 -3.03728047e-26 -1.17464260e-09]] stress = [ 8.77920997e-11 3.12466392e-11 1.12774151e-11 -3.71929859e-29 -6.66509120e-12 3.04140617e-28] energy per atom = -12.062559957273002 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0