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 18:13:48 -193.424718 11.2423 BFGS: 1 18:13:49 -195.182680 11.2987 BFGS: 2 18:13:50 -196.948067 11.3513 BFGS: 3 18:13:50 -198.718973 11.3996 BFGS: 4 18:13:50 -200.493581 11.4432 BFGS: 5 18:13:50 -202.269925 11.4820 BFGS: 6 18:13:50 -204.045822 11.5164 BFGS: 7 18:13:50 -205.819470 11.5455 BFGS: 8 18:13:50 -207.589530 11.5705 BFGS: 9 18:13:50 -209.355084 11.5921 BFGS: 10 18:13:50 -211.116361 11.6137 BFGS: 11 18:13:50 -212.865919 11.6327 BFGS: 12 18:13:50 -214.586090 11.6498 BFGS: 13 18:13:50 -216.278736 11.6702 BFGS: 14 18:13:51 -217.949698 11.6889 BFGS: 15 18:13:51 -219.602465 11.7181 BFGS: 16 18:13:51 -221.241060 11.7517 BFGS: 17 18:13:51 -222.867946 11.7831 BFGS: 18 18:13:51 -224.485080 11.8132 BFGS: 19 18:13:51 -226.094565 11.8438 BFGS: 20 18:13:51 -227.697572 11.8686 BFGS: 21 18:13:51 -229.296202 11.9180 BFGS: 22 18:13:51 -230.890251 11.9620 BFGS: 23 18:13:52 -232.481283 12.0013 BFGS: 24 18:13:52 -234.067767 12.0381 BFGS: 25 18:13:52 -235.647928 12.0704 BFGS: 26 18:13:53 -237.222731 12.1012 BFGS: 27 18:13:53 -238.790464 12.1262 BFGS: 28 18:13:53 -240.350528 12.1557 BFGS: 29 18:13:54 -241.899831 12.1725 BFGS: 30 18:13:54 -243.443415 12.1895 BFGS: 31 18:13:54 -244.981727 12.2011 BFGS: 32 18:13:55 -246.519648 12.2046 BFGS: 33 18:13:55 -248.056220 12.2073 BFGS: 34 18:13:55 -249.588797 12.1979 BFGS: 35 18:13:56 -251.118839 12.1823 BFGS: 36 18:13:56 -252.645951 12.1634 BFGS: 37 18:13:56 -254.169784 12.1322 BFGS: 38 18:13:56 -255.686717 12.0964 BFGS: 39 18:13:56 -257.197008 12.0549 BFGS: 40 18:13:56 -258.701596 12.0067 BFGS: 41 18:13:56 -260.199078 11.9520 BFGS: 42 18:13:56 -261.687268 11.8870 BFGS: 43 18:13:57 -263.165427 11.8202 BFGS: 44 18:13:57 -264.630564 11.7395 BFGS: 45 18:13:57 -266.085745 11.6490 BFGS: 46 18:13:57 -267.528367 11.5549 BFGS: 47 18:13:57 -268.957451 11.4470 BFGS: 48 18:13:58 -270.373626 11.3288 BFGS: 49 18:13:58 -271.773728 11.2016 BFGS: 50 18:13:58 -273.158234 11.0685 BFGS: 51 18:13:58 -274.524331 10.9232 BFGS: 52 18:13:59 -275.875174 10.7667 BFGS: 53 18:13:59 -277.205791 10.6062 BFGS: 54 18:13:59 -278.514466 10.4284 BFGS: 55 18:13:59 -279.804809 10.2489 BFGS: 56 18:13:59 -281.067660 10.0493 BFGS: 57 18:14:00 -282.311174 9.8390 BFGS: 58 18:14:00 -283.525723 9.6170 BFGS: 59 18:14:00 -284.719747 9.3803 BFGS: 60 18:14:00 -285.881922 9.1310 BFGS: 61 18:14:01 -287.021022 8.8627 BFGS: 62 18:14:01 -288.122196 8.5893 BFGS: 63 18:14:01 -289.201330 8.2915 BFGS: 64 18:14:01 -290.228862 7.9798 BFGS: 65 18:14:02 -291.246873 7.6421 BFGS: 66 18:14:02 -292.184713 7.3011 BFGS: 67 18:14:02 -293.140608 6.9191 BFGS: 68 18:14:03 -293.988023 6.5449 BFGS: 69 18:14:03 -294.843093 6.1267 BFGS: 70 18:14:03 -295.612456 5.7056 BFGS: 71 18:14:03 -296.352566 5.2509 BFGS: 72 18:14:03 -297.023633 4.8324 BFGS: 73 18:14:03 -297.646519 4.4020 BFGS: 74 18:14:04 -298.200043 3.9472 BFGS: 75 18:14:04 -298.693899 3.4575 BFGS: 76 18:14:04 -299.113307 2.9437 BFGS: 77 18:14:04 -299.462739 2.4024 BFGS: 78 18:14:04 -299.728818 1.8211 BFGS: 79 18:14:04 -299.905757 1.2129 BFGS: 80 18:14:05 -299.994894 0.5960 BFGS: 81 18:14:05 -300.007508 0.2204 BFGS: 82 18:14:05 -300.011252 0.2322 BFGS: 83 18:14:05 -300.013161 0.1784 BFGS: 84 18:14:05 -300.016346 0.1781 BFGS: 85 18:14:06 -300.020545 0.2169 BFGS: 86 18:14:06 -300.024354 0.3048 BFGS: 87 18:14:07 -300.029508 0.3543 BFGS: 88 18:14:07 -300.039577 0.4289 BFGS: 89 18:14:07 -300.050573 0.5304 BFGS: 90 18:14:07 -300.062504 0.6646 BFGS: 91 18:14:08 -300.076711 0.7875 BFGS: 92 18:14:08 -300.094573 0.9158 BFGS: 93 18:14:08 -300.116585 1.0219 BFGS: 94 18:14:08 -300.144015 1.1329 BFGS: 95 18:14:08 -300.176788 1.2271 BFGS: 96 18:14:08 -300.215660 1.3192 BFGS: 97 18:14:09 -300.260625 1.4041 BFGS: 98 18:14:09 -300.312158 1.4879 BFGS: 99 18:14:09 -300.369818 1.5666 BFGS: 100 18:14:10 -300.434051 1.6439 BFGS: 101 18:14:10 -300.504487 1.7136 BFGS: 102 18:14:11 -300.579837 1.7865 BFGS: 103 18:14:11 -300.656915 1.8568 BFGS: 104 18:14:11 -300.748470 1.9161 BFGS: 105 18:14:11 -300.837314 1.9889 BFGS: 106 18:14:12 -300.923825 2.0626 BFGS: 107 18:14:12 -301.043322 2.0823 BFGS: 108 18:14:12 -301.154444 2.1372 BFGS: 109 18:14:13 -301.254795 2.2103 BFGS: 110 18:14:13 -301.404417 2.2423 BFGS: 111 18:14:13 -301.544947 2.2776 BFGS: 112 18:14:14 -301.687709 2.3117 BFGS: 113 18:14:14 -301.767749 2.3105 BFGS: 114 18:14:14 -301.953185 2.3431 BFGS: 115 18:14:15 -302.118573 2.3760 BFGS: 116 18:14:15 -302.279029 2.4042 BFGS: 117 18:14:16 -302.438648 2.4329 BFGS: 118 18:14:16 -302.597912 2.4602 BFGS: 119 18:14:16 -302.757012 2.4867 BFGS: 120 18:14:16 -302.915870 2.5120 BFGS: 121 18:14:17 -303.074498 2.5397 BFGS: 122 18:14:17 -303.232856 2.5611 BFGS: 123 18:14:17 -303.391234 2.5840 BFGS: 124 18:14:17 -303.549228 2.6058 BFGS: 125 18:14:17 -303.706487 2.6261 BFGS: 126 18:14:18 -303.862757 2.6440 BFGS: 127 18:14:18 -304.018597 2.6647 BFGS: 128 18:14:18 -304.173113 2.6784 BFGS: 129 18:14:18 -304.326837 2.6906 BFGS: 130 18:14:19 -304.479464 2.7011 BFGS: 131 18:14:19 -304.630931 2.8792 BFGS: 132 18:14:19 -304.781117 3.1048 BFGS: 133 18:14:19 -304.929958 3.3291 BFGS: 134 18:14:20 -305.077363 3.5538 BFGS: 135 18:14:20 -305.223260 3.7769 BFGS: 136 18:14:20 -305.367566 3.9997 BFGS: 137 18:14:21 -305.510244 4.2209 BFGS: 138 18:14:21 -305.651409 4.4415 BFGS: 139 18:14:21 -305.790555 4.6600 BFGS: 140 18:14:22 -305.928022 4.8778 BFGS: 141 18:14:22 -306.063343 5.0937 BFGS: 142 18:14:23 -306.196803 5.3058 BFGS: 143 18:14:23 -306.327975 5.5180 BFGS: 144 18:14:23 -306.457237 5.7271 BFGS: 145 18:14:23 -306.584728 5.9348 BFGS: 146 18:14:24 -306.710074 6.1414 BFGS: 147 18:14:24 -306.833226 6.3443 BFGS: 148 18:14:24 -306.953895 6.5456 BFGS: 149 18:14:24 -307.072471 6.7422 BFGS: 150 18:14:25 -307.188769 6.9421 BFGS: 151 18:14:25 -307.302423 7.1302 BFGS: 152 18:14:25 -307.413670 7.3236 BFGS: 153 18:14:25 -307.522296 7.5059 BFGS: 154 18:14:25 -307.628363 7.6927 BFGS: 155 18:14:26 -307.731939 7.8689 BFGS: 156 18:14:26 -307.833278 8.0497 BFGS: 157 18:14:26 -307.931973 8.2198 BFGS: 158 18:14:26 -308.028792 8.3987 BFGS: 159 18:14:27 -308.122261 8.5575 BFGS: 160 18:14:27 -308.213247 8.7274 BFGS: 161 18:14:27 -308.301604 8.8777 BFGS: 162 18:14:27 -308.386907 9.0369 BFGS: 163 18:14:27 -308.470126 9.1727 BFGS: 164 18:14:28 -308.550823 9.3284 BFGS: 165 18:14:28 -308.628977 9.4535 BFGS: 166 18:14:28 -308.704434 9.5957 BFGS: 167 18:14:28 -308.777759 9.7118 BFGS: 168 18:14:28 -308.848530 9.8412 BFGS: 169 18:14:28 -308.917273 9.9468 BFGS: 170 18:14:28 -308.983757 10.0622 BFGS: 171 18:14:29 -309.048207 10.1549 BFGS: 172 18:14:29 -309.110820 10.2571 BFGS: 173 18:14:29 -309.171640 10.3353 BFGS: 174 18:14:29 -309.230930 10.4219 BFGS: 175 18:14:29 -309.288756 10.4847 BFGS: 176 18:14:29 -309.345643 10.5526 BFGS: 177 18:14:30 -309.401472 10.5969 BFGS: 178 18:14:30 -309.456838 10.6464 BFGS: 179 18:14:30 -309.512058 10.6701 BFGS: 180 18:14:30 -309.567294 10.6971 BFGS: 181 18:14:31 -309.623063 10.6973 BFGS: 182 18:14:31 -309.679891 10.6982 BFGS: 183 18:14:31 -309.738281 10.6712 BFGS: 184 18:14:31 -309.798546 10.6419 BFGS: 185 18:14:31 -309.861311 10.5803 BFGS: 186 18:14:31 -309.927327 10.5123 BFGS: 187 18:14:31 -309.997320 10.4101 BFGS: 188 18:14:32 -310.072148 10.2958 BFGS: 189 18:14:32 -310.152398 10.1441 BFGS: 190 18:14:32 -310.238942 9.9673 BFGS: 191 18:14:32 -310.333001 9.7440 BFGS: 192 18:14:32 -310.436039 9.4861 BFGS: 193 18:14:32 -310.549785 9.1636 BFGS: 194 18:14:32 -310.675439 8.7784 BFGS: 195 18:14:33 -310.816217 8.2919 BFGS: 196 18:14:33 -310.969268 7.6938 BFGS: 197 18:14:33 -311.125880 6.9810 BFGS: 198 18:14:33 -311.288248 6.0995 BFGS: 199 18:14:33 -311.459265 4.8943 BFGS: 200 18:14:33 -311.616077 3.5032 BFGS: 201 18:14:34 -311.705396 3.5675 BFGS: 202 18:14:34 -311.790792 3.5840 BFGS: 203 18:14:34 -311.879028 3.5737 BFGS: 204 18:14:34 -311.970927 3.5414 BFGS: 205 18:14:34 -312.067515 3.4865 BFGS: 206 18:14:34 -312.169435 3.4096 BFGS: 207 18:14:34 -312.277257 3.3109 BFGS: 208 18:14:34 -312.391093 3.1820 BFGS: 209 18:14:34 -312.512406 3.0192 BFGS: 210 18:14:35 -312.640085 2.8175 BFGS: 211 18:14:35 -312.766511 2.5829 BFGS: 212 18:14:35 -312.892006 2.3085 BFGS: 213 18:14:35 -313.012230 2.0075 BFGS: 214 18:14:35 -313.115162 1.7093 BFGS: 215 18:14:35 -313.206129 1.4230 BFGS: 216 18:14:35 -313.288111 1.1524 BFGS: 217 18:14:35 -313.363405 0.9026 BFGS: 218 18:14:35 -313.432812 0.6865 BFGS: 219 18:14:35 -313.493287 0.6069 BFGS: 220 18:14:36 -313.537187 0.5320 BFGS: 221 18:14:36 -313.570220 0.4482 BFGS: 222 18:14:36 -313.594681 0.3546 BFGS: 223 18:14:36 -313.611753 0.2538 BFGS: 224 18:14:36 -313.622064 0.1452 BFGS: 225 18:14:36 -313.625983 0.0623 BFGS: 226 18:14:36 -313.626291 0.0412 BFGS: 227 18:14:36 -313.626528 0.0138 BFGS: 228 18:14:36 -313.626545 0.0112 BFGS: 229 18:14:36 -313.626549 0.0100 BFGS: 230 18:14:36 -313.626556 0.0056 BFGS: 231 18:14:36 -313.626558 0.0033 BFGS: 232 18:14:37 -313.626559 0.0014 BFGS: 233 18:14:37 -313.626559 0.0006 BFGS: 234 18:14:37 -313.626559 0.0005 BFGS: 235 18:14:37 -313.626559 0.0003 BFGS: 236 18:14:37 -313.626559 0.0001 BFGS: 237 18:14:37 -313.626559 0.0000 BFGS: 238 18:14:37 -313.626559 0.0000 BFGS: 239 18:14:38 -313.626559 0.0000 BFGS: 240 18:14:38 -313.626559 0.0000 BFGS: 241 18:14:38 -313.626559 0.0000 BFGS: 242 18:14:38 -313.626559 0.0000 BFGS: 243 18:14:39 -313.626559 0.0000 BFGS: 244 18:14:39 -313.626559 0.0000 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