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 15:38:16 -193.424718 11.242291 BFGS: 1 15:38:16 -195.182680 11.298726 BFGS: 2 15:38:16 -196.948067 11.351323 BFGS: 3 15:38:16 -198.718973 11.399610 BFGS: 4 15:38:16 -200.493581 11.443234 BFGS: 5 15:38:17 -202.269925 11.481989 BFGS: 6 15:38:17 -204.045822 11.516361 BFGS: 7 15:38:17 -205.819470 11.545533 BFGS: 8 15:38:17 -207.589530 11.570503 BFGS: 9 15:38:17 -209.355084 11.592080 BFGS: 10 15:38:17 -211.116361 11.613661 BFGS: 11 15:38:17 -212.865919 11.632716 BFGS: 12 15:38:17 -214.586090 11.649832 BFGS: 13 15:38:17 -216.278736 11.670226 BFGS: 14 15:38:17 -217.949698 11.688879 BFGS: 15 15:38:17 -219.602465 11.718089 BFGS: 16 15:38:17 -221.241060 11.751745 BFGS: 17 15:38:17 -222.867946 11.783083 BFGS: 18 15:38:17 -224.485080 11.813191 BFGS: 19 15:38:17 -226.094565 11.843830 BFGS: 20 15:38:17 -227.697572 11.868609 BFGS: 21 15:38:17 -229.296202 11.917998 BFGS: 22 15:38:17 -230.890251 11.962049 BFGS: 23 15:38:17 -232.481283 12.001321 BFGS: 24 15:38:17 -234.067767 12.038063 BFGS: 25 15:38:17 -235.647928 12.070406 BFGS: 26 15:38:18 -237.222731 12.101250 BFGS: 27 15:38:18 -238.790464 12.126177 BFGS: 28 15:38:18 -240.350528 12.155656 BFGS: 29 15:38:18 -241.899831 12.172457 BFGS: 30 15:38:18 -243.443415 12.189462 BFGS: 31 15:38:18 -244.981727 12.201069 BFGS: 32 15:38:18 -246.519648 12.204627 BFGS: 33 15:38:18 -248.056220 12.207342 BFGS: 34 15:38:18 -249.588797 12.197906 BFGS: 35 15:38:18 -251.118839 12.182274 BFGS: 36 15:38:18 -252.645951 12.163353 BFGS: 37 15:38:19 -254.169784 12.132226 BFGS: 38 15:38:19 -255.686717 12.096420 BFGS: 39 15:38:19 -257.197008 12.054938 BFGS: 40 15:38:19 -258.701596 12.006733 BFGS: 41 15:38:19 -260.199078 11.951977 BFGS: 42 15:38:19 -261.687268 11.887025 BFGS: 43 15:38:19 -263.165427 11.820198 BFGS: 44 15:38:19 -264.630564 11.739517 BFGS: 45 15:38:19 -266.085745 11.649045 BFGS: 46 15:38:19 -267.528367 11.554858 BFGS: 47 15:38:20 -268.957451 11.446959 BFGS: 48 15:38:20 -270.373626 11.328834 BFGS: 49 15:38:20 -271.773728 11.201634 BFGS: 50 15:38:20 -273.158234 11.068497 BFGS: 51 15:38:20 -274.524331 10.923216 BFGS: 52 15:38:20 -275.875174 10.766686 BFGS: 53 15:38:20 -277.205791 10.606245 BFGS: 54 15:38:20 -278.514466 10.428361 BFGS: 55 15:38:20 -279.804809 10.248851 BFGS: 56 15:38:21 -281.067660 10.049287 BFGS: 57 15:38:21 -282.311174 9.839015 BFGS: 58 15:38:21 -283.525723 9.616993 BFGS: 59 15:38:21 -284.719747 9.380346 BFGS: 60 15:38:21 -285.881922 9.130981 BFGS: 61 15:38:21 -287.021022 8.862653 BFGS: 62 15:38:21 -288.122196 8.589346 BFGS: 63 15:38:21 -289.201330 8.291472 BFGS: 64 15:38:21 -290.228862 7.979769 BFGS: 65 15:38:21 -291.246873 7.642102 BFGS: 66 15:38:21 -292.184713 7.301133 BFGS: 67 15:38:21 -293.140608 6.919149 BFGS: 68 15:38:21 -293.988023 6.544856 BFGS: 69 15:38:21 -294.843093 6.126709 BFGS: 70 15:38:21 -295.612456 5.705595 BFGS: 71 15:38:21 -296.352566 5.250861 BFGS: 72 15:38:22 -297.023633 4.832410 BFGS: 73 15:38:22 -297.646519 4.402050 BFGS: 74 15:38:22 -298.200043 3.947157 BFGS: 75 15:38:22 -298.693899 3.457510 BFGS: 76 15:38:22 -299.113307 2.943743 BFGS: 77 15:38:22 -299.462739 2.402448 BFGS: 78 15:38:22 -299.728818 1.821054 BFGS: 79 15:38:22 -299.905757 1.212852 BFGS: 80 15:38:22 -299.994894 0.595980 BFGS: 81 15:38:22 -300.007508 0.220372 BFGS: 82 15:38:22 -300.011252 0.232201 BFGS: 83 15:38:22 -300.013161 0.178415 BFGS: 84 15:38:22 -300.016346 0.178132 BFGS: 85 15:38:23 -300.020545 0.216862 BFGS: 86 15:38:23 -300.024354 0.304775 BFGS: 87 15:38:23 -300.029508 0.354325 BFGS: 88 15:38:23 -300.039577 0.428854 BFGS: 89 15:38:23 -300.050573 0.530405 BFGS: 90 15:38:23 -300.062504 0.664618 BFGS: 91 15:38:23 -300.076711 0.787549 BFGS: 92 15:38:23 -300.094573 0.915758 BFGS: 93 15:38:23 -300.116585 1.021877 BFGS: 94 15:38:23 -300.144015 1.132930 BFGS: 95 15:38:23 -300.176788 1.227143 BFGS: 96 15:38:24 -300.215660 1.319220 BFGS: 97 15:38:24 -300.260625 1.404054 BFGS: 98 15:38:24 -300.312158 1.487904 BFGS: 99 15:38:24 -300.369818 1.566565 BFGS: 100 15:38:24 -300.434051 1.643859 BFGS: 101 15:38:24 -300.504487 1.713590 BFGS: 102 15:38:24 -300.579837 1.786508 BFGS: 103 15:38:24 -300.656915 1.856776 BFGS: 104 15:38:24 -300.748470 1.916050 BFGS: 105 15:38:25 -300.837314 1.988922 BFGS: 106 15:38:25 -300.923825 2.062578 BFGS: 107 15:38:25 -301.043322 2.082345 BFGS: 108 15:38:25 -301.154444 2.137206 BFGS: 109 15:38:25 -301.254795 2.210285 BFGS: 110 15:38:25 -301.404417 2.242320 BFGS: 111 15:38:25 -301.544947 2.277642 BFGS: 112 15:38:25 -301.687709 2.311699 BFGS: 113 15:38:25 -301.767749 2.310487 BFGS: 114 15:38:25 -301.953185 2.343097 BFGS: 115 15:38:25 -302.118573 2.376032 BFGS: 116 15:38:25 -302.279029 2.404250 BFGS: 117 15:38:25 -302.438648 2.432902 BFGS: 118 15:38:25 -302.597912 2.460229 BFGS: 119 15:38:25 -302.757012 2.486712 BFGS: 120 15:38:25 -302.915870 2.512034 BFGS: 121 15:38:25 -303.074498 2.539726 BFGS: 122 15:38:26 -303.232856 2.561142 BFGS: 123 15:38:26 -303.391234 2.583964 BFGS: 124 15:38:26 -303.549228 2.605837 BFGS: 125 15:38:26 -303.706487 2.626088 BFGS: 126 15:38:26 -303.862757 2.644050 BFGS: 127 15:38:26 -304.018597 2.664730 BFGS: 128 15:38:26 -304.173113 2.678407 BFGS: 129 15:38:26 -304.326837 2.690600 BFGS: 130 15:38:26 -304.479464 2.701066 BFGS: 131 15:38:26 -304.630931 2.879177 BFGS: 132 15:38:26 -304.781117 3.104837 BFGS: 133 15:38:26 -304.929958 3.329133 BFGS: 134 15:38:26 -305.077363 3.553756 BFGS: 135 15:38:26 -305.223260 3.776857 BFGS: 136 15:38:26 -305.367566 3.999740 BFGS: 137 15:38:26 -305.510244 4.220925 BFGS: 138 15:38:27 -305.651409 4.441481 BFGS: 139 15:38:27 -305.790555 4.659972 BFGS: 140 15:38:27 -305.928022 4.877821 BFGS: 141 15:38:27 -306.063343 5.093745 BFGS: 142 15:38:27 -306.196803 5.305791 BFGS: 143 15:38:27 -306.327975 5.518039 BFGS: 144 15:38:27 -306.457237 5.727058 BFGS: 145 15:38:27 -306.584728 5.934819 BFGS: 146 15:38:27 -306.710074 6.141351 BFGS: 147 15:38:27 -306.833226 6.344296 BFGS: 148 15:38:27 -306.953895 6.545631 BFGS: 149 15:38:27 -307.072471 6.742210 BFGS: 150 15:38:27 -307.188769 6.942075 BFGS: 151 15:38:27 -307.302423 7.130249 BFGS: 152 15:38:27 -307.413670 7.323599 BFGS: 153 15:38:27 -307.522296 7.505931 BFGS: 154 15:38:27 -307.628363 7.692704 BFGS: 155 15:38:27 -307.731939 7.868884 BFGS: 156 15:38:27 -307.833278 8.049658 BFGS: 157 15:38:28 -307.931973 8.219822 BFGS: 158 15:38:28 -308.028792 8.398663 BFGS: 159 15:38:28 -308.122261 8.557525 BFGS: 160 15:38:28 -308.213247 8.727359 BFGS: 161 15:38:28 -308.301604 8.877723 BFGS: 162 15:38:28 -308.386907 9.036866 BFGS: 163 15:38:28 -308.470126 9.172720 BFGS: 164 15:38:28 -308.550823 9.328386 BFGS: 165 15:38:28 -308.628977 9.453474 BFGS: 166 15:38:28 -308.704434 9.595675 BFGS: 167 15:38:28 -308.777759 9.711784 BFGS: 168 15:38:28 -308.848530 9.841198 BFGS: 169 15:38:28 -308.917273 9.946838 BFGS: 170 15:38:28 -308.983757 10.062250 BFGS: 171 15:38:28 -309.048207 10.154870 BFGS: 172 15:38:28 -309.110820 10.257067 BFGS: 173 15:38:28 -309.171640 10.335272 BFGS: 174 15:38:28 -309.230930 10.421886 BFGS: 175 15:38:28 -309.288756 10.484737 BFGS: 176 15:38:29 -309.345643 10.552648 BFGS: 177 15:38:29 -309.401472 10.596888 BFGS: 178 15:38:29 -309.456838 10.646434 BFGS: 179 15:38:29 -309.512058 10.670073 BFGS: 180 15:38:29 -309.567294 10.697107 BFGS: 181 15:38:29 -309.623063 10.697322 BFGS: 182 15:38:29 -309.679891 10.698238 BFGS: 183 15:38:29 -309.738281 10.671196 BFGS: 184 15:38:29 -309.798546 10.641882 BFGS: 185 15:38:29 -309.861311 10.580259 BFGS: 186 15:38:29 -309.927327 10.512291 BFGS: 187 15:38:29 -309.997320 10.410145 BFGS: 188 15:38:29 -310.072148 10.295793 BFGS: 189 15:38:29 -310.152398 10.144098 BFGS: 190 15:38:29 -310.238942 9.967281 BFGS: 191 15:38:29 -310.333001 9.744022 BFGS: 192 15:38:29 -310.436039 9.486109 BFGS: 193 15:38:29 -310.549785 9.163577 BFGS: 194 15:38:29 -310.675439 8.778397 BFGS: 195 15:38:29 -310.816217 8.291871 BFGS: 196 15:38:30 -310.969268 7.693796 BFGS: 197 15:38:30 -311.125880 6.980997 BFGS: 198 15:38:30 -311.288248 6.099484 BFGS: 199 15:38:30 -311.459265 4.894263 BFGS: 200 15:38:30 -311.616077 3.503218 BFGS: 201 15:38:30 -311.705396 3.567452 BFGS: 202 15:38:30 -311.790792 3.584036 BFGS: 203 15:38:30 -311.879028 3.573719 BFGS: 204 15:38:30 -311.970927 3.541414 BFGS: 205 15:38:30 -312.067515 3.486470 BFGS: 206 15:38:30 -312.169435 3.409565 BFGS: 207 15:38:30 -312.277257 3.310860 BFGS: 208 15:38:30 -312.391093 3.181965 BFGS: 209 15:38:30 -312.512406 3.019166 BFGS: 210 15:38:30 -312.640085 2.817450 BFGS: 211 15:38:30 -312.766511 2.582928 BFGS: 212 15:38:30 -312.892006 2.308496 BFGS: 213 15:38:30 -313.012230 2.007527 BFGS: 214 15:38:31 -313.115162 1.709287 BFGS: 215 15:38:31 -313.206129 1.423035 BFGS: 216 15:38:31 -313.288111 1.152419 BFGS: 217 15:38:31 -313.363405 0.902598 BFGS: 218 15:38:31 -313.432812 0.686531 BFGS: 219 15:38:31 -313.493287 0.606909 BFGS: 220 15:38:31 -313.537187 0.532013 BFGS: 221 15:38:31 -313.570220 0.448193 BFGS: 222 15:38:31 -313.594681 0.354584 BFGS: 223 15:38:31 -313.611753 0.253761 BFGS: 224 15:38:31 -313.622064 0.145188 BFGS: 225 15:38:31 -313.625983 0.062314 BFGS: 226 15:38:31 -313.626291 0.041244 BFGS: 227 15:38:31 -313.626528 0.013848 BFGS: 228 15:38:31 -313.626545 0.011198 BFGS: 229 15:38:31 -313.626549 0.009978 BFGS: 230 15:38:31 -313.626556 0.005614 BFGS: 231 15:38:31 -313.626558 0.003328 BFGS: 232 15:38:31 -313.626559 0.001406 BFGS: 233 15:38:32 -313.626559 0.000650 BFGS: 234 15:38:32 -313.626559 0.000504 BFGS: 235 15:38:32 -313.626559 0.000280 BFGS: 236 15:38:32 -313.626559 0.000083 BFGS: 237 15:38:32 -313.626559 0.000020 BFGS: 238 15:38:32 -313.626559 0.000004 BFGS: 239 15:38:32 -313.626559 0.000001 BFGS: 240 15:38:32 -313.626559 0.000000 BFGS: 241 15:38:32 -313.626559 0.000000 BFGS: 242 15:38:32 -313.626559 0.000000 BFGS: 243 15:38:32 -313.626559 0.000000 BFGS: 244 15:38:32 -313.626559 0.000000 Minimization converged after 244 steps. Maximum force component: 5.396325150002858e-09 eV/Angstrom Maximum stress component: 8.651565431558155e-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 1.43076118e-32 2.27387704e-01] [9.26256759e-01 3.04036751e-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 0.00000000e+00 7.42315901e-02] [3.09827622e-01 3.57690295e-33 9.25768410e-01] [1.90172378e-01 5.00000000e-01 7.42315901e-02] [8.09827622e-01 5.00000000e-01 9.25768410e-01] [1.00000000e+00 1.37103515e-48 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.38799503e-01 1.25191603e-32 6.16358762e-01] [4.61200497e-01 9.83648313e-33 3.83641238e-01] [3.87995027e-02 5.00000000e-01 6.16358762e-01] [9.61200497e-01 5.00000000e-01 3.83641238e-01] [6.16312095e-01 3.21921266e-32 8.47360387e-01] [3.83687905e-01 4.91824156e-33 1.52639613e-01] [1.16312095e-01 5.00000000e-01 8.47360387e-01] [8.83687905e-01 5.00000000e-01 1.52639613e-01] [1.54307322e-01 2.50383207e-32 4.61859833e-01] [8.45692678e-01 3.39805781e-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 1.60960633e-32 6.94365731e-01] [7.66963894e-01 2.68267722e-33 3.05634269e-01] [7.33036106e-01 5.00000000e-01 6.94365731e-01] [2.66963894e-01 5.00000000e-01 3.05634269e-01]] cellpar = Cell([[14.229038598731934, -5.269337215788797e-17, -1.1410177120120542], [-1.0390987880869775e-17, 3.445984361475111, 6.020525719782003e-17], [-13.36721883077705, 1.1809731289280126e-16, 6.533830773107655]]) forces = [[-7.16492234e-10 1.23883110e-26 8.32603842e-10] [ 7.16492234e-10 -1.23883110e-26 -8.32603842e-10] [-7.16492234e-10 1.23883110e-26 8.32603842e-10] [ 7.16492234e-10 -1.23883110e-26 -8.32603842e-10] [ 1.68701672e-09 2.39346939e-26 2.26797281e-09] [-1.68701672e-09 -2.39346939e-26 -2.26797281e-09] [ 1.68701672e-09 2.39346939e-26 2.26797281e-09] [-1.68701672e-09 -2.39346939e-26 -2.26797281e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.29902637e-09 -2.42292007e-26 -2.42280956e-09] [ 2.29902637e-09 2.42292007e-26 2.42280956e-09] [-2.29902637e-09 -2.42292007e-26 -2.42280956e-09] [ 2.29902637e-09 2.42292007e-26 2.42280956e-09] [ 5.39632515e-09 -2.96817193e-26 -1.20492427e-09] [-5.39632515e-09 2.96817193e-26 1.20492427e-09] [ 5.39632515e-09 -2.96817193e-26 -1.20492427e-09] [-5.39632515e-09 2.96817193e-26 1.20492427e-09] [-1.22575329e-09 -1.54667322e-26 -1.49468597e-09] [ 1.22575329e-09 1.54667322e-26 1.49468597e-09] [-1.22575329e-09 -1.54667322e-26 -1.49468597e-09] [ 1.22575329e-09 1.54667322e-26 1.49468597e-09] [-3.13418004e-09 2.31417768e-26 1.16981922e-09] [ 3.13418004e-09 -2.31417768e-26 -1.16981922e-09] [-3.13418004e-09 2.31417768e-26 1.16981922e-09] [ 3.13418004e-09 -2.31417768e-26 -1.16981922e-09]] stress = [ 8.65156543e-11 3.04416608e-11 9.83103364e-12 -6.79067956e-27 -6.65140144e-12 2.60339748e-28] energy per atom = -12.062559957272953 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0