element(s): ['Al', 'Co'] AFLOW prototype label: A13B4_oP102_31_17a11b_8a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12', 'y13', 'z13', 'y14', 'z14', 'y15', 'z15', 'y16', 'z16', 'y17', 'z17', 'y18', 'z18', 'y19', 'z19', 'y20', 'z20', 'y21', 'z21', 'y22', 'z22', 'y23', 'z23', 'y24', 'z24', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1022', '1.5224877', '1.769038', '0.1011673', '0.97861122', '0.005907809', '0.81730305', '0.40402253', '0.58855075', '0.098056443', '0.2427526', '0.69667502', '0.99042811', '0.59340031', '0.20386975', '0.49547394', '0.010532839', '0.59091981', '0.38902013', '0.6759425', '0.67409496', '0.39844752', '0.85020098', '0.2491158', '0.4135078', '0.80466139', '0.83536862', '0.82027818', '0.15344215', '0.13619229', '0.67044287', '0.90909543', '0.44046457', '0.90610224', '0.62584975', '0.36488099', '0.1579156', '0.73105905', '0.51651475', '0.89499554', '0.99803248', '0.087421246', '0.51531602', '0.20016574', '0.82354083', '0.76869925', '0.31231485', '0.60520464', '0.83050491', '0.41286031', '0.31323888', '0.30011811', '0.005120395', '0.23095451', '0.079065091', '0.40639367', '0.22059641', '0.27857581', '0.27943365', '0.21909677', '0.51495961', '0.73616532', '0.22912558', '0.41984136', '0.42300738', '0.22081182', '0.29520281', '0.73110265', '0.20993895', '0.59121694', '0.54524507', '0.21956195', '0.22205322', '0.54866436', '0.21842993', '0.98436671', '0.093447887', '0.25050747', '0.24941434', '0.91443499', '0.20754423', '0.90901429', '0.28287428', '0.22055533', '0.20456323', '0.097947686', '0.2227616', '0.90680105', '0.73763771', '0.22207764', '0.59360336', '0.091325933'] model name: MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0. 0.1011673 0.97861122] [0. 0.00590781 0.81730305] [0. 0.40402253 0.58855075] [0. 0.09805644 0.2427526 ] [0. 0.69667502 0.99042811] [0. 0.59340031 0.20386975] [0. 0.49547394 0.01053284] [0. 0.59091981 0.38902013] [0. 0.6759425 0.67409496] [0. 0.39844752 0.85020098] [0. 0.2491158 0.4135078 ] [0. 0.80466139 0.83536862] [0. 0.82027818 0.15344215] [0. 0.13619229 0.67044287] [0. 0.90909543 0.44046457] [0. 0.90610224 0.62584975] [0. 0.36488099 0.1579156 ] [0.23095451 0.07906509 0.40639367] [0.22059641 0.27857581 0.27943365] [0.21909677 0.51495961 0.73616532] [0.22912558 0.41984136 0.42300738] [0.22081182 0.29520281 0.73110265] [0.20993895 0.59121694 0.54524507] [0.21956195 0.22205322 0.54866436] [0.21842993 0.98436671 0.09344789] [0.25050747 0.24941434 0.91443499] [0.20754423 0.90901429 0.28287428] [0.22055533 0.20456323 0.09794769] [0. 0.73105905 0.51651475] [0. 0.89499554 0.99803248] [0. 0.08742125 0.51531602] [0. 0.20016574 0.82354083] [0. 0.76869925 0.31231485] [0. 0.60520464 0.83050491] [0. 0.41286031 0.31323888] [0. 0.30011811 0.00512039] [0.2227616 0.90680105 0.73763771] [0.22207764 0.59360336 0.09132593]] spacegroup = 31 cell = [[8.1022, 0, 0], [0, 12.3355, 0], [0, 0, 14.3331]] ========================================= Step Time Energy fmax BFGS: 0 12:45:00 -385.953126 1.1306 BFGS: 1 12:45:01 -386.341085 0.9341 BFGS: 2 12:45:01 -387.169789 0.4602 BFGS: 3 12:45:01 -387.497344 0.5266 BFGS: 4 12:45:01 -387.583775 0.4146 BFGS: 5 12:45:01 -387.812583 0.3658 BFGS: 6 12:45:01 -387.880612 0.3672 BFGS: 7 12:45:01 -387.974865 0.4457 BFGS: 8 12:45:01 -388.071211 0.4443 BFGS: 9 12:45:01 -388.174091 0.4392 BFGS: 10 12:45:01 -388.267970 0.3380 BFGS: 11 12:45:01 -388.352669 0.3200 BFGS: 12 12:45:01 -388.426593 0.3629 BFGS: 13 12:45:01 -388.489248 0.3421 BFGS: 14 12:45:01 -388.549085 0.3577 BFGS: 15 12:45:02 -388.593952 0.3321 BFGS: 16 12:45:02 -388.637760 0.3059 BFGS: 17 12:45:02 -388.679432 0.2673 BFGS: 18 12:45:02 -388.717654 0.2485 BFGS: 19 12:45:02 -388.753753 0.3097 BFGS: 20 12:45:02 -388.789716 0.3451 BFGS: 21 12:45:02 -388.826737 0.3653 BFGS: 22 12:45:02 -388.865010 0.3961 BFGS: 23 12:45:02 -388.904252 0.4276 BFGS: 24 12:45:02 -388.944066 0.4451 BFGS: 25 12:45:02 -388.984086 0.4509 BFGS: 26 12:45:02 -389.024031 0.4461 BFGS: 27 12:45:02 -389.063701 0.4304 BFGS: 28 12:45:02 -389.102975 0.4026 BFGS: 29 12:45:02 -389.141810 0.3605 BFGS: 30 12:45:02 -389.180287 0.3003 BFGS: 31 12:45:02 -389.218193 0.2237 BFGS: 32 12:45:02 -389.256459 0.2302 BFGS: 33 12:45:02 -389.288870 0.2197 BFGS: 34 12:45:03 -389.325053 0.2557 BFGS: 35 12:45:03 -389.362458 0.2729 BFGS: 36 12:45:03 -389.392488 0.2068 BFGS: 37 12:45:03 -389.416001 0.1567 BFGS: 38 12:45:03 -389.432893 0.1538 BFGS: 39 12:45:03 -389.447928 0.1740 BFGS: 40 12:45:03 -389.464072 0.1937 BFGS: 41 12:45:03 -389.482399 0.1472 BFGS: 42 12:45:03 -389.500856 0.1570 BFGS: 43 12:45:03 -389.517171 0.1600 BFGS: 44 12:45:03 -389.534393 0.1680 BFGS: 45 12:45:03 -389.554909 0.2021 BFGS: 46 12:45:03 -389.575880 0.1553 BFGS: 47 12:45:03 -389.592963 0.1781 BFGS: 48 12:45:03 -389.608290 0.1768 BFGS: 49 12:45:03 -389.624129 0.1375 BFGS: 50 12:45:03 -389.640815 0.1367 BFGS: 51 12:45:03 -389.655604 0.1334 BFGS: 52 12:45:03 -389.666948 0.1482 BFGS: 53 12:45:03 -389.676739 0.1315 BFGS: 54 12:45:03 -389.686172 0.1301 BFGS: 55 12:45:03 -389.693095 0.1286 BFGS: 56 12:45:03 -389.697323 0.1265 BFGS: 57 12:45:03 -389.700899 0.1247 BFGS: 58 12:45:03 -389.705428 0.1216 BFGS: 59 12:45:03 -389.710709 0.1184 BFGS: 60 12:45:03 -389.715528 0.1154 BFGS: 61 12:45:03 -389.719602 0.1140 BFGS: 62 12:45:03 -389.724175 0.1124 BFGS: 63 12:45:03 -389.730050 0.1101 BFGS: 64 12:45:04 -389.735349 0.1073 BFGS: 65 12:45:04 -389.740492 0.1040 BFGS: 66 12:45:04 -389.745481 0.1032 BFGS: 67 12:45:04 -389.750647 0.1053 BFGS: 68 12:45:04 -389.756094 0.1066 BFGS: 69 12:45:04 -389.761821 0.1074 BFGS: 70 12:45:04 -389.767764 0.1077 BFGS: 71 12:45:04 -389.773851 0.1077 BFGS: 72 12:45:04 -389.780016 0.1075 BFGS: 73 12:45:04 -389.786206 0.1093 BFGS: 74 12:45:04 -389.792380 0.1125 BFGS: 75 12:45:04 -389.798508 0.1143 BFGS: 76 12:45:04 -389.804569 0.1150 BFGS: 77 12:45:04 -389.810548 0.1147 BFGS: 78 12:45:04 -389.816434 0.1135 BFGS: 79 12:45:04 -389.822219 0.1131 BFGS: 80 12:45:04 -389.827892 0.1125 BFGS: 81 12:45:04 -389.833457 0.1112 BFGS: 82 12:45:04 -389.838915 0.1095 BFGS: 83 12:45:04 -389.844266 0.1073 BFGS: 84 12:45:04 -389.849509 0.1046 BFGS: 85 12:45:04 -389.854647 0.1016 BFGS: 86 12:45:04 -389.859676 0.0982 BFGS: 87 12:45:04 -389.864593 0.0946 BFGS: 88 12:45:05 -389.869410 0.0915 BFGS: 89 12:45:05 -389.874128 0.0902 BFGS: 90 12:45:05 -389.878752 0.0890 BFGS: 91 12:45:05 -389.883283 0.0877 BFGS: 92 12:45:05 -389.887724 0.0864 BFGS: 93 12:45:05 -389.892079 0.0851 BFGS: 94 12:45:05 -389.896351 0.0838 BFGS: 95 12:45:05 -389.900544 0.0825 BFGS: 96 12:45:05 -389.904661 0.0812 BFGS: 97 12:45:05 -389.908706 0.0799 BFGS: 98 12:45:05 -389.912683 0.0785 BFGS: 99 12:45:05 -389.916596 0.0772 BFGS: 100 12:45:05 -389.920449 0.0758 BFGS: 101 12:45:05 -389.924247 0.0745 BFGS: 102 12:45:05 -389.927995 0.0739 BFGS: 103 12:45:05 -389.931695 0.0748 BFGS: 104 12:45:05 -389.935354 0.0756 BFGS: 105 12:45:05 -389.938971 0.0764 BFGS: 106 12:45:05 -389.942555 0.0772 BFGS: 107 12:45:05 -389.946118 0.0781 BFGS: 108 12:45:06 -389.949645 0.0789 BFGS: 109 12:45:06 -389.953138 0.0797 BFGS: 110 12:45:06 -389.956617 0.0805 BFGS: 111 12:45:06 -389.960082 0.0813 BFGS: 112 12:45:06 -389.963540 0.0821 BFGS: 113 12:45:06 -389.966996 0.0828 BFGS: 114 12:45:06 -389.970452 0.0836 BFGS: 115 12:45:06 -389.973913 0.0843 BFGS: 116 12:45:06 -389.977384 0.0850 BFGS: 117 12:45:06 -389.980866 0.0857 BFGS: 118 12:45:06 -389.984365 0.0865 BFGS: 119 12:45:06 -389.987884 0.0872 BFGS: 120 12:45:06 -389.991426 0.0919 BFGS: 121 12:45:06 -389.994994 0.0973 BFGS: 122 12:45:06 -389.998591 0.1031 BFGS: 123 12:45:06 -390.002221 0.1091 BFGS: 124 12:45:06 -390.005885 0.1154 BFGS: 125 12:45:06 -390.009585 0.1219 BFGS: 126 12:45:06 -390.013324 0.1286 BFGS: 127 12:45:06 -390.017101 0.1354 BFGS: 128 12:45:07 -390.020919 0.1424 BFGS: 129 12:45:07 -390.024775 0.1494 BFGS: 130 12:45:07 -390.028672 0.1563 BFGS: 131 12:45:07 -390.032618 0.1632 BFGS: 132 12:45:07 -390.036585 0.1699 BFGS: 133 12:45:07 -390.040563 0.1764 BFGS: 134 12:45:07 -390.044560 0.1827 BFGS: 135 12:45:07 -390.048576 0.1887 BFGS: 136 12:45:07 -390.052614 0.1944 BFGS: 137 12:45:07 -390.056670 0.1998 BFGS: 138 12:45:08 -390.060749 0.2048 BFGS: 139 12:45:08 -390.064848 0.2094 BFGS: 140 12:45:08 -390.068970 0.2135 BFGS: 141 12:45:08 -390.073116 0.2172 BFGS: 142 12:45:08 -390.077287 0.2205 BFGS: 143 12:45:08 -390.081482 0.2233 BFGS: 144 12:45:08 -390.085704 0.2256 BFGS: 145 12:45:08 -390.089950 0.2274 BFGS: 146 12:45:08 -390.094224 0.2287 BFGS: 147 12:45:08 -390.098524 0.2294 BFGS: 148 12:45:08 -390.102853 0.2297 BFGS: 149 12:45:08 -390.107210 0.2294 BFGS: 150 12:45:08 -390.111599 0.2286 BFGS: 151 12:45:09 -390.116020 0.2273 BFGS: 152 12:45:09 -390.120478 0.2254 BFGS: 153 12:45:09 -390.124975 0.2230 BFGS: 154 12:45:09 -390.129518 0.2201 BFGS: 155 12:45:09 -390.134097 0.2167 BFGS: 156 12:45:09 -390.138710 0.2128 BFGS: 157 12:45:09 -390.143360 0.2085 BFGS: 158 12:45:09 -390.148053 0.2040 BFGS: 159 12:45:09 -390.152794 0.2081 BFGS: 160 12:45:09 -390.157594 0.2163 BFGS: 161 12:45:09 -390.162463 0.2242 BFGS: 162 12:45:09 -390.167418 0.2320 BFGS: 163 12:45:09 -390.172476 0.2395 BFGS: 164 12:45:09 -390.177660 0.2467 BFGS: 165 12:45:09 -390.182999 0.2535 BFGS: 166 12:45:10 -390.188532 0.2598 BFGS: 167 12:45:10 -390.194303 0.2654 BFGS: 168 12:45:10 -390.200385 0.2702 BFGS: 169 12:45:10 -390.206856 0.2740 BFGS: 170 12:45:10 -390.213878 0.2763 BFGS: 171 12:45:10 -390.221495 0.2765 BFGS: 172 12:45:10 -390.229833 0.2735 BFGS: 173 12:45:10 -390.239369 0.2655 BFGS: 174 12:45:10 -390.251279 0.2476 BFGS: 175 12:45:10 -390.267941 0.2014 BFGS: 176 12:45:10 -390.277659 0.1850 BFGS: 177 12:45:10 -390.293156 0.1682 BFGS: 178 12:45:10 -390.304917 0.1561 BFGS: 179 12:45:10 -390.322169 0.1372 BFGS: 180 12:45:11 -390.340088 0.1395 BFGS: 181 12:45:11 -390.358925 0.1458 BFGS: 182 12:45:11 -390.378081 0.1436 BFGS: 183 12:45:11 -390.396734 0.1304 BFGS: 184 12:45:11 -390.405004 0.1301 BFGS: 185 12:45:11 -390.412569 0.1292 BFGS: 186 12:45:11 -390.419110 0.1291 BFGS: 187 12:45:11 -390.425255 0.1281 BFGS: 188 12:45:11 -390.431395 0.1282 BFGS: 189 12:45:11 -390.438314 0.1263 BFGS: 190 12:45:11 -390.444116 0.1273 BFGS: 191 12:45:11 -390.451608 0.1270 BFGS: 192 12:45:11 -390.457541 0.1273 BFGS: 193 12:45:11 -390.462914 0.1275 BFGS: 194 12:45:12 -390.467998 0.1277 BFGS: 195 12:45:12 -390.472946 0.1280 BFGS: 196 12:45:12 -390.477880 0.1283 BFGS: 197 12:45:12 -390.482888 0.1287 BFGS: 198 12:45:12 -390.488030 0.1291 BFGS: 199 12:45:12 -390.493343 0.1295 BFGS: 200 12:45:12 -390.498847 0.1300 BFGS: 201 12:45:12 -390.504535 0.1305 BFGS: 202 12:45:12 -390.510453 0.1310 BFGS: 203 12:45:12 -390.516554 0.1315 BFGS: 204 12:45:12 -390.522886 0.1321 BFGS: 205 12:45:12 -390.529416 0.1326 BFGS: 206 12:45:12 -390.536108 0.1331 BFGS: 207 12:45:12 -390.542939 0.1336 BFGS: 208 12:45:12 -390.549896 0.1341 BFGS: 209 12:45:12 -390.556958 0.1344 BFGS: 210 12:45:13 -390.564124 0.1347 BFGS: 211 12:45:13 -390.571450 0.1349 BFGS: 212 12:45:13 -390.579120 0.1350 BFGS: 213 12:45:13 -390.587118 0.1351 BFGS: 214 12:45:13 -390.595664 0.1365 BFGS: 215 12:45:13 -390.603866 0.1363 BFGS: 216 12:45:13 -390.611909 0.1343 BFGS: 217 12:45:13 -390.620246 0.1318 BFGS: 218 12:45:13 -390.627674 0.1305 BFGS: 219 12:45:13 -390.633705 0.1294 BFGS: 220 12:45:13 -390.639210 0.1284 BFGS: 221 12:45:13 -390.644458 0.1275 BFGS: 222 12:45:13 -390.649558 0.1265 BFGS: 223 12:45:13 -390.654550 0.1281 BFGS: 224 12:45:13 -390.659452 0.1304 BFGS: 225 12:45:13 -390.664274 0.1321 BFGS: 226 12:45:13 -390.669028 0.1333 BFGS: 227 12:45:13 -390.673737 0.1339 BFGS: 228 12:45:13 -390.678442 0.1342 BFGS: 229 12:45:14 -390.683213 0.1343 BFGS: 230 12:45:14 -390.688165 0.1342 BFGS: 231 12:45:14 -390.693486 0.1341 BFGS: 232 12:45:14 -390.699473 0.1340 BFGS: 233 12:45:14 -390.706365 0.1338 BFGS: 234 12:45:14 -390.713584 0.1332 BFGS: 235 12:45:14 -390.721481 0.1313 BFGS: 236 12:45:14 -390.730097 0.1276 BFGS: 237 12:45:14 -390.739255 0.1220 BFGS: 238 12:45:14 -390.748675 0.1196 BFGS: 239 12:45:14 -390.758095 0.1223 BFGS: 240 12:45:14 -390.767336 0.1215 BFGS: 241 12:45:14 -390.776315 0.1180 BFGS: 242 12:45:14 -390.784981 0.1198 BFGS: 243 12:45:14 -390.793370 0.1249 BFGS: 244 12:45:14 -390.801516 0.1285 BFGS: 245 12:45:14 -390.809452 0.1308 BFGS: 246 12:45:14 -390.817201 0.1320 BFGS: 247 12:45:14 -390.824781 0.1323 BFGS: 248 12:45:15 -390.832206 0.1318 BFGS: 249 12:45:15 -390.839488 0.1306 BFGS: 250 12:45:15 -390.846636 0.1290 BFGS: 251 12:45:15 -390.853656 0.1268 BFGS: 252 12:45:15 -390.860557 0.1244 BFGS: 253 12:45:15 -390.867347 0.1216 BFGS: 254 12:45:15 -390.874032 0.1187 BFGS: 255 12:45:15 -390.880621 0.1183 BFGS: 256 12:45:15 -390.887122 0.1210 BFGS: 257 12:45:15 -390.893535 0.1237 BFGS: 258 12:45:15 -390.899875 0.1262 BFGS: 259 12:45:15 -390.906152 0.1286 BFGS: 260 12:45:15 -390.912375 0.1309 BFGS: 261 12:45:15 -390.918554 0.1329 BFGS: 262 12:45:15 -390.924696 0.1348 BFGS: 263 12:45:15 -390.930809 0.1365 BFGS: 264 12:45:15 -390.936892 0.1379 BFGS: 265 12:45:15 -390.943043 0.1389 BFGS: 266 12:45:15 -390.949182 0.1398 BFGS: 267 12:45:16 -390.955335 0.1400 BFGS: 268 12:45:16 -390.961459 0.1401 BFGS: 269 12:45:16 -390.967609 0.1413 BFGS: 270 12:45:16 -390.973719 0.1457 BFGS: 271 12:45:16 -390.979851 0.1501 BFGS: 272 12:45:16 -390.985960 0.1541 BFGS: 273 12:45:16 -390.992115 0.1579 BFGS: 274 12:45:16 -390.998267 0.1613 BFGS: 275 12:45:16 -391.004484 0.1645 BFGS: 276 12:45:16 -391.010715 0.1672 BFGS: 277 12:45:16 -391.017035 0.1696 BFGS: 278 12:45:16 -391.023378 0.1715 BFGS: 279 12:45:16 -391.029826 0.1731 BFGS: 280 12:45:16 -391.036291 0.1741 BFGS: 281 12:45:17 -391.042871 0.1747 BFGS: 282 12:45:17 -391.049454 0.1747 BFGS: 283 12:45:17 -391.056165 0.1743 BFGS: 284 12:45:17 -391.062864 0.1732 BFGS: 285 12:45:17 -391.069708 0.1717 BFGS: 286 12:45:17 -391.076519 0.1694 BFGS: 287 12:45:17 -391.083501 0.1668 BFGS: 288 12:45:17 -391.090419 0.1633 BFGS: 289 12:45:17 -391.097548 0.1595 BFGS: 290 12:45:17 -391.104550 0.1549 BFGS: 291 12:45:17 -391.111843 0.1500 BFGS: 292 12:45:17 -391.118621 0.1446 BFGS: 293 12:45:18 -391.125613 0.1393 BFGS: 294 12:45:18 -391.132090 0.1332 BFGS: 295 12:45:18 -391.139158 0.1257 BFGS: 296 12:45:18 -391.146084 0.1160 BFGS: 297 12:45:18 -391.155033 0.1060 BFGS: 298 12:45:18 -391.162542 0.1027 BFGS: 299 12:45:18 -391.170709 0.1033 BFGS: 300 12:45:18 -391.177954 0.1011 BFGS: 301 12:45:18 -391.187168 0.0954 BFGS: 302 12:45:18 -391.192990 0.0893 BFGS: 303 12:45:18 -391.199982 0.0815 BFGS: 304 12:45:18 -391.205143 0.0722 BFGS: 305 12:45:18 -391.208919 0.0646 BFGS: 306 12:45:18 -391.211809 0.0496 BFGS: 307 12:45:18 -391.213581 0.0415 BFGS: 308 12:45:18 -391.216006 0.0374 BFGS: 309 12:45:18 -391.217700 0.0329 BFGS: 310 12:45:18 -391.218919 0.0308 BFGS: 311 12:45:18 -391.219780 0.0304 BFGS: 312 12:45:18 -391.220207 0.0299 BFGS: 313 12:45:18 -391.220991 0.0271 BFGS: 314 12:45:18 -391.221411 0.0254 BFGS: 315 12:45:18 -391.221786 0.0233 BFGS: 316 12:45:18 -391.222118 0.0220 BFGS: 317 12:45:18 -391.222492 0.0204 BFGS: 318 12:45:18 -391.222824 0.0195 BFGS: 319 12:45:18 -391.223106 0.0181 BFGS: 320 12:45:18 -391.223389 0.0181 BFGS: 321 12:45:18 -391.223735 0.0185 BFGS: 322 12:45:18 -391.224113 0.0268 BFGS: 323 12:45:19 -391.224476 0.0325 BFGS: 324 12:45:19 -391.224813 0.0261 BFGS: 325 12:45:19 -391.225130 0.0171 BFGS: 326 12:45:19 -391.225394 0.0128 BFGS: 327 12:45:19 -391.225573 0.0143 BFGS: 328 12:45:19 -391.225686 0.0123 BFGS: 329 12:45:19 -391.225778 0.0095 BFGS: 330 12:45:19 -391.225866 0.0097 BFGS: 331 12:45:19 -391.225948 0.0130 BFGS: 332 12:45:19 -391.226020 0.0133 BFGS: 333 12:45:19 -391.226086 0.0084 BFGS: 334 12:45:19 -391.226150 0.0083 BFGS: 335 12:45:19 -391.226208 0.0115 BFGS: 336 12:45:20 -391.226261 0.0149 BFGS: 337 12:45:20 -391.226315 0.0129 BFGS: 338 12:45:20 -391.226371 0.0091 BFGS: 339 12:45:20 -391.226425 0.0081 BFGS: 340 12:45:20 -391.226477 0.0094 BFGS: 341 12:45:20 -391.226530 0.0119 BFGS: 342 12:45:20 -391.226588 0.0101 BFGS: 343 12:45:20 -391.226647 0.0074 BFGS: 344 12:45:20 -391.226702 0.0080 BFGS: 345 12:45:20 -391.226755 0.0079 BFGS: 346 12:45:21 -391.226812 0.0074 BFGS: 347 12:45:21 -391.226872 0.0077 BFGS: 348 12:45:21 -391.226928 0.0093 BFGS: 349 12:45:21 -391.226976 0.0109 BFGS: 350 12:45:21 -391.227022 0.0079 BFGS: 351 12:45:21 -391.227062 0.0059 BFGS: 352 12:45:21 -391.227091 0.0053 BFGS: 353 12:45:21 -391.227109 0.0065 BFGS: 354 12:45:21 -391.227122 0.0058 BFGS: 355 12:45:21 -391.227134 0.0034 BFGS: 356 12:45:21 -391.227143 0.0028 BFGS: 357 12:45:21 -391.227149 0.0034 BFGS: 358 12:45:22 -391.227154 0.0031 BFGS: 359 12:45:22 -391.227158 0.0019 BFGS: 360 12:45:22 -391.227161 0.0019 BFGS: 361 12:45:22 -391.227163 0.0021 BFGS: 362 12:45:22 -391.227164 0.0018 BFGS: 363 12:45:22 -391.227166 0.0011 BFGS: 364 12:45:22 -391.227167 0.0013 BFGS: 365 12:45:22 -391.227168 0.0011 BFGS: 366 12:45:22 -391.227168 0.0007 BFGS: 367 12:45:22 -391.227169 0.0006 BFGS: 368 12:45:22 -391.227169 0.0009 BFGS: 369 12:45:22 -391.227169 0.0010 BFGS: 370 12:45:22 -391.227169 0.0007 BFGS: 371 12:45:23 -391.227170 0.0005 BFGS: 372 12:45:23 -391.227170 0.0004 BFGS: 373 12:45:23 -391.227170 0.0006 BFGS: 374 12:45:23 -391.227170 0.0006 BFGS: 375 12:45:23 -391.227170 0.0004 BFGS: 376 12:45:23 -391.227170 0.0004 BFGS: 377 12:45:23 -391.227171 0.0005 BFGS: 378 12:45:23 -391.227171 0.0004 BFGS: 379 12:45:23 -391.227171 0.0004 BFGS: 380 12:45:23 -391.227171 0.0004 BFGS: 381 12:45:23 -391.227171 0.0003 BFGS: 382 12:45:24 -391.227171 0.0002 BFGS: 383 12:45:24 -391.227171 0.0002 BFGS: 384 12:45:24 -391.227171 0.0001 BFGS: 385 12:45:24 -391.227171 0.0001 BFGS: 386 12:45:24 -391.227171 0.0001 BFGS: 387 12:45:24 -391.227171 0.0001 BFGS: 388 12:45:24 -391.227171 0.0001 BFGS: 389 12:45:24 -391.227171 0.0001 BFGS: 390 12:45:24 -391.227171 0.0001 BFGS: 391 12:45:24 -391.227171 0.0001 BFGS: 392 12:45:24 -391.227171 0.0001 BFGS: 393 12:45:24 -391.227171 0.0001 BFGS: 394 12:45:24 -391.227171 0.0001 BFGS: 395 12:45:24 -391.227171 0.0000 BFGS: 396 12:45:24 -391.227171 0.0000 BFGS: 397 12:45:25 -391.227171 0.0000 BFGS: 398 12:45:25 -391.227171 0.0000 BFGS: 399 12:45:25 -391.227171 0.0000 BFGS: 400 12:45:25 -391.227171 0.0000 BFGS: 401 12:45:25 -391.227171 0.0000 BFGS: 402 12:45:25 -391.227171 0.0000 BFGS: 403 12:45:25 -391.227171 0.0000 BFGS: 404 12:45:25 -391.227171 0.0000 BFGS: 405 12:45:25 -391.227171 0.0000 BFGS: 406 12:45:25 -391.227171 0.0000 BFGS: 407 12:45:25 -391.227171 0.0000 BFGS: 408 12:45:25 -391.227171 0.0000 BFGS: 409 12:45:25 -391.227171 0.0000 BFGS: 410 12:45:25 -391.227171 0.0000 BFGS: 411 12:45:26 -391.227171 0.0000 BFGS: 412 12:45:26 -391.227171 0.0000 BFGS: 413 12:45:26 -391.227171 0.0000 BFGS: 414 12:45:26 -391.227171 0.0000 BFGS: 415 12:45:26 -391.227171 0.0000 BFGS: 416 12:45:26 -391.227171 0.0000 BFGS: 417 12:45:26 -391.227171 0.0000 BFGS: 418 12:45:26 -391.227171 0.0000 BFGS: 419 12:45:26 -391.227171 0.0000 BFGS: 420 12:45:26 -391.227171 0.0000 BFGS: 421 12:45:26 -391.227171 0.0000 BFGS: 422 12:45:26 -391.227171 0.0000 BFGS: 423 12:45:26 -391.227171 0.0000 BFGS: 424 12:45:27 -391.227171 0.0000 BFGS: 425 12:45:27 -391.227171 0.0000 BFGS: 426 12:45:27 -391.227171 0.0000 BFGS: 427 12:45:27 -391.227171 0.0000 BFGS: 428 12:45:27 -391.227171 0.0000 BFGS: 429 12:45:27 -391.227171 0.0000 BFGS: 430 12:45:27 -391.227171 0.0000 BFGS: 431 12:45:27 -391.227171 0.0000 BFGS: 432 12:45:27 -391.227171 0.0000 BFGS: 433 12:45:27 -391.227171 0.0000 BFGS: 434 12:45:27 -391.227171 0.0000 BFGS: 435 12:45:27 -391.227171 0.0000 BFGS: 436 12:45:27 -391.227171 0.0000 BFGS: 437 12:45:27 -391.227171 0.0000 BFGS: 438 12:45:28 -391.227171 0.0000 BFGS: 439 12:45:28 -391.227171 0.0000 BFGS: 440 12:45:28 -391.227171 0.0000 BFGS: 441 12:45:28 -391.227171 0.0000 BFGS: 442 12:45:28 -391.227171 0.0000 BFGS: 443 12:45:28 -391.227171 0.0000 BFGS: 444 12:45:28 -391.227171 0.0000 BFGS: 445 12:45:28 -391.227171 0.0000 BFGS: 446 12:45:28 -391.227171 0.0000 BFGS: 447 12:45:28 -391.227171 0.0000 BFGS: 448 12:45:28 -391.227171 0.0000 BFGS: 449 12:45:28 -391.227171 0.0000 BFGS: 450 12:45:28 -391.227171 0.0000 BFGS: 451 12:45:28 -391.227171 0.0000 BFGS: 452 12:45:29 -391.227171 0.0000 BFGS: 453 12:45:29 -391.227171 0.0000 BFGS: 454 12:45:29 -391.227171 0.0000 BFGS: 455 12:45:29 -391.227171 0.0000 BFGS: 456 12:45:29 -391.227171 0.0000 BFGS: 457 12:45:29 -391.227171 0.0000 BFGS: 458 12:45:29 -391.227171 0.0000 BFGS: 459 12:45:29 -391.227171 0.0000 BFGS: 460 12:45:29 -391.227171 0.0000 BFGS: 461 12:45:29 -391.227171 0.0000 BFGS: 462 12:45:29 -391.227171 0.0000 BFGS: 463 12:45:29 -391.227171 0.0000 BFGS: 464 12:45:29 -391.227171 0.0000 BFGS: 465 12:45:29 -391.227171 0.0000 BFGS: 466 12:45:29 -391.227171 0.0000 BFGS: 467 12:45:30 -391.227171 0.0000 BFGS: 468 12:45:30 -391.227171 0.0000 BFGS: 469 12:45:30 -391.227171 0.0000 BFGS: 470 12:45:30 -391.227171 0.0000 BFGS: 471 12:45:30 -391.227171 0.0000 BFGS: 472 12:45:30 -391.227171 0.0000 BFGS: 473 12:45:30 -391.227171 0.0000 BFGS: 474 12:45:30 -391.227171 0.0000 BFGS: 475 12:45:30 -391.227171 0.0000 BFGS: 476 12:45:30 -391.227171 0.0000 BFGS: 477 12:45:30 -391.227171 0.0000 BFGS: 478 12:45:30 -391.227171 0.0000 BFGS: 479 12:45:30 -391.227171 0.0000 BFGS: 480 12:45:30 -391.227171 0.0000 BFGS: 481 12:45:31 -391.227171 0.0000 BFGS: 482 12:45:31 -391.227171 0.0000 BFGS: 483 12:45:31 -391.227171 0.0000 BFGS: 484 12:45:31 -391.227171 0.0000 BFGS: 485 12:45:31 -391.227171 0.0000 BFGS: 486 12:45:31 -391.227171 0.0000 BFGS: 487 12:45:31 -391.227171 0.0000 BFGS: 488 12:45:31 -391.227171 0.0000 BFGS: 489 12:45:31 -391.227171 0.0000 BFGS: 490 12:45:31 -391.227171 0.0000 BFGS: 491 12:45:32 -391.227171 0.0000 BFGS: 492 12:45:32 -391.227171 0.0000 BFGS: 493 12:45:32 -391.227171 0.0000 BFGS: 494 12:45:32 -391.227171 0.0000 BFGS: 495 12:45:32 -391.227171 0.0000 BFGS: 496 12:45:32 -391.227171 0.0000 BFGS: 497 12:45:32 -391.227171 0.0000 BFGS: 498 12:45:32 -391.227171 0.0000 BFGS: 499 12:45:33 -391.227171 0.0000 BFGS: 500 12:45:33 -391.227171 0.0000 BFGS: 501 12:45:33 -391.227171 0.0000 Minimization converged after 501 steps. Maximum force component: 8.170152186737223e-09 eV/Angstrom Maximum stress component: 1.096140745276526e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 9.37423156e-02 9.61846219e-01] [5.00000000e-01 9.06257684e-01 4.61846219e-01] [0.00000000e+00 1.37155129e-02 7.94430361e-01] [5.00000000e-01 9.86284487e-01 2.94430361e-01] [6.16297582e-33 3.64729104e-01 6.08427966e-01] [5.00000000e-01 6.35270896e-01 1.08427966e-01] [0.00000000e+00 1.35259060e-01 2.18367399e-01] [5.00000000e-01 8.64740940e-01 7.18367399e-01] [3.08148791e-33 6.81333443e-01 9.78289995e-01] [5.00000000e-01 3.18666557e-01 4.78289995e-01] [0.00000000e+00 5.84825516e-01 2.32445707e-01] [5.00000000e-01 4.15174484e-01 7.32445707e-01] [0.00000000e+00 4.83527665e-01 3.32466408e-02] [5.00000000e-01 5.16472335e-01 5.33246641e-01] [0.00000000e+00 5.98858901e-01 4.02213619e-01] [5.00000000e-01 4.01141099e-01 9.02213619e-01] [0.00000000e+00 7.05537931e-01 6.84482826e-01] [5.00000000e-01 2.94462069e-01 1.84482826e-01] [0.00000000e+00 4.03762116e-01 8.65920983e-01] [5.00000000e-01 5.96237884e-01 3.65920983e-01] [0.00000000e+00 2.69047865e-01 4.26229965e-01] [5.00000000e-01 7.30952135e-01 9.26229965e-01] [0.00000000e+00 8.17534883e-01 8.50112856e-01] [5.00000000e-01 1.82465117e-01 3.50112856e-01] [0.00000000e+00 7.97483649e-01 1.44858849e-01] [5.00000000e-01 2.02516351e-01 6.44858849e-01] [0.00000000e+00 1.36706124e-01 6.61076054e-01] [5.00000000e-01 8.63293876e-01 1.61076054e-01] [0.00000000e+00 9.03542185e-01 4.25691810e-01] [5.00000000e-01 9.64578146e-02 9.25691810e-01] [0.00000000e+00 9.18283665e-01 5.95660775e-01] [5.00000000e-01 8.17163347e-02 9.56607751e-02] [0.00000000e+00 3.63165954e-01 1.68856471e-01] [5.00000000e-01 6.36834046e-01 6.68856471e-01] [2.44846123e-01 6.19878642e-02 4.11937828e-01] [2.55153877e-01 9.38012136e-01 9.11937828e-01] [7.44846123e-01 9.38012136e-01 9.11937828e-01] [7.55153877e-01 6.19878642e-02 4.11937828e-01] [2.22556746e-01 2.84122935e-01 2.92727481e-01] [2.77443254e-01 7.15877065e-01 7.92727481e-01] [7.22556746e-01 7.15877065e-01 7.92727481e-01] [7.77443254e-01 2.84122935e-01 2.92727481e-01] [1.84007091e-01 5.07580383e-01 7.32036161e-01] [3.15992909e-01 4.92419617e-01 2.32036161e-01] [6.84007091e-01 4.92419617e-01 2.32036161e-01] [8.15992909e-01 5.07580383e-01 7.32036161e-01] [2.49962476e-01 4.44333774e-01 4.13167446e-01] [2.50037524e-01 5.55666226e-01 9.13167446e-01] [7.49962476e-01 5.55666226e-01 9.13167446e-01] [7.50037524e-01 4.44333774e-01 4.13167446e-01] [2.22577506e-01 2.81772842e-01 7.44187344e-01] [2.77422494e-01 7.18227158e-01 2.44187344e-01] [7.22577506e-01 7.18227158e-01 2.44187344e-01] [7.77422494e-01 2.81772842e-01 7.44187344e-01] [1.72684857e-01 5.60187410e-01 5.63699747e-01] [3.27315143e-01 4.39812590e-01 6.36997473e-02] [6.72684857e-01 4.39812590e-01 6.36997473e-02] [8.27315143e-01 5.60187410e-01 5.63699747e-01] [2.29962023e-01 2.12082798e-01 5.40175309e-01] [2.70037977e-01 7.87917202e-01 4.01753085e-02] [7.29962023e-01 7.87917202e-01 4.01753085e-02] [7.70037977e-01 2.12082798e-01 5.40175309e-01] [1.83506593e-01 9.95041392e-01 9.48871146e-02] [3.16493407e-01 4.95860848e-03 5.94887115e-01] [6.83506593e-01 4.95860848e-03 5.94887115e-01] [8.16493407e-01 9.95041392e-01 9.48871146e-02] [2.54945390e-01 2.48706831e-01 9.14046579e-01] [2.45054610e-01 7.51293169e-01 4.14046579e-01] [7.54945390e-01 7.51293169e-01 4.14046579e-01] [7.45054610e-01 2.48706831e-01 9.14046579e-01] [1.73886851e-01 9.40460478e-01 2.63856081e-01] [3.26113149e-01 5.95395224e-02 7.63856081e-01] [6.73886851e-01 5.95395224e-02 7.63856081e-01] [8.26113149e-01 9.40460478e-01 2.63856081e-01] [2.22345459e-01 2.19006454e-01 8.49111799e-02] [2.77654541e-01 7.80993546e-01 5.84911180e-01] [7.22345459e-01 7.80993546e-01 5.84911180e-01] [7.77654541e-01 2.19006454e-01 8.49111799e-02] [0.00000000e+00 7.27097336e-01 5.21554384e-01] [5.00000000e-01 2.72902664e-01 2.15543840e-02] [0.00000000e+00 8.83247322e-01 9.99290940e-01] [5.00000000e-01 1.16752678e-01 4.99290940e-01] [0.00000000e+00 8.24543228e-02 5.10463883e-01] [5.00000000e-01 9.17545677e-01 1.04638830e-02] [0.00000000e+00 2.02454927e-01 8.29114597e-01] [5.00000000e-01 7.97545073e-01 3.29114597e-01] [0.00000000e+00 7.74903791e-01 3.06744867e-01] [5.00000000e-01 2.25096209e-01 8.06744867e-01] [0.00000000e+00 6.18035935e-01 8.28064170e-01] [5.00000000e-01 3.81964065e-01 3.28064170e-01] [0.00000000e+00 4.20178800e-01 3.19291577e-01] [5.00000000e-01 5.79821200e-01 8.19291577e-01] [0.00000000e+00 2.95329805e-01 9.98657606e-01] [5.00000000e-01 7.04670195e-01 4.98657606e-01] [1.77872580e-01 8.76937382e-01 7.17281119e-01] [3.22127420e-01 1.23062618e-01 2.17281119e-01] [6.77872580e-01 1.23062618e-01 2.17281119e-01] [8.22127420e-01 8.76937382e-01 7.17281119e-01] [1.77484696e-01 6.21259095e-01 1.10566369e-01] [3.22515304e-01 3.78740905e-01 6.10566369e-01] [6.77484696e-01 3.78740905e-01 6.10566369e-01] [8.22515304e-01 6.21259095e-01 1.10566369e-01]] cellpar = Cell([7.7087272585654425, 12.189515789241568, 15.82646139222041]) forces = [[ 0.00000000e+00 1.97542614e-09 2.84308968e-09] [ 0.00000000e+00 -1.97542614e-09 2.84308968e-09] [ 0.00000000e+00 -5.57843063e-10 -7.59728815e-10] [ 0.00000000e+00 5.57843063e-10 -7.59728815e-10] [ 0.00000000e+00 7.00726840e-09 -6.48487130e-09] [ 0.00000000e+00 -7.00726840e-09 -6.48487130e-09] [ 3.04055678e-30 -9.67188229e-10 -8.17015219e-09] [-3.04055678e-30 9.67188229e-10 -8.17015219e-09] [ 7.60139195e-31 -1.68373062e-09 -2.45082641e-09] [-1.52027839e-30 1.68373062e-09 -2.45082641e-09] [ 0.00000000e+00 3.63387914e-09 3.30141164e-09] [ 0.00000000e+00 -3.63387914e-09 3.30141164e-09] [-8.31402245e-32 1.24042728e-09 3.79916736e-09] [ 0.00000000e+00 -1.24042728e-09 3.79916736e-09] [ 0.00000000e+00 2.34931789e-09 3.39116184e-09] [ 0.00000000e+00 -2.34931789e-09 3.39116184e-09] [ 3.80069598e-31 -2.62036785e-09 4.82988714e-10] [-7.60139195e-31 2.62036785e-09 4.82988714e-10] [ 0.00000000e+00 -1.29954427e-09 8.49949862e-10] [ 9.50173994e-32 1.29954427e-09 8.49949862e-10] [-7.60139195e-31 -1.43323611e-09 -1.97064626e-09] [ 7.60139195e-31 1.43323611e-09 -1.97064626e-09] [ 0.00000000e+00 -2.20747526e-09 3.57790596e-09] [-1.90034799e-31 2.20747526e-09 3.57790596e-09] [ 1.52027839e-30 -4.31855930e-09 -1.05380386e-09] [-1.52027839e-30 4.31855930e-09 -1.05380386e-09] [ 0.00000000e+00 1.33959713e-09 -1.65073180e-09] [ 0.00000000e+00 -1.33959713e-09 -1.65073180e-09] [ 0.00000000e+00 -6.50412396e-10 -4.20729070e-09] [ 0.00000000e+00 6.50412396e-10 -4.20729070e-09] [ 0.00000000e+00 -3.29630114e-09 -2.25696811e-09] [ 9.50173994e-32 3.29630114e-09 -2.25696811e-09] [ 7.60139195e-31 3.16105979e-09 5.92700403e-09] [-7.60139195e-31 -3.16105979e-09 5.92700403e-09] [ 2.31661551e-09 -8.26761908e-10 8.14036974e-10] [-2.31661551e-09 8.26761908e-10 8.14036974e-10] [ 2.31661551e-09 8.26761908e-10 8.14036974e-10] [-2.31661551e-09 -8.26761908e-10 8.14036974e-10] [-1.11372309e-10 -2.17956916e-09 3.14776113e-09] [ 1.11372309e-10 2.17956916e-09 3.14776113e-09] [-1.11372309e-10 2.17956916e-09 3.14776113e-09] [ 1.11372309e-10 -2.17956916e-09 3.14776113e-09] [ 5.70156996e-09 8.55343910e-10 -3.68701001e-13] [-5.70156996e-09 -8.55343910e-10 -3.68701001e-13] [ 5.70156996e-09 -8.55343910e-10 -3.68701001e-13] [-5.70156996e-09 8.55343910e-10 -3.68701001e-13] [ 9.22443481e-11 1.61293983e-09 -3.57735967e-10] [-9.22443481e-11 -1.61293983e-09 -3.57735967e-10] [ 9.22443481e-11 -1.61293983e-09 -3.57735967e-10] [-9.22443481e-11 1.61293983e-09 -3.57735967e-10] [-2.75294594e-09 -4.95276299e-10 -1.14496254e-09] [ 2.75294594e-09 4.95276299e-10 -1.14496254e-09] [-2.75294594e-09 4.95276299e-10 -1.14496254e-09] [ 2.75294594e-09 -4.95276299e-10 -1.14496254e-09] [ 1.65095479e-09 2.77013881e-09 -1.21029072e-09] [-1.65095479e-09 -2.77013881e-09 -1.21029072e-09] [ 1.65095479e-09 -2.77013881e-09 -1.21029072e-09] [-1.65095479e-09 2.77013881e-09 -1.21029072e-09] [-7.87767498e-10 -5.09340427e-10 -9.99648521e-10] [ 7.87767498e-10 5.09340427e-10 -9.99648521e-10] [-7.87767498e-10 5.09340427e-10 -9.99648521e-10] [ 7.87767498e-10 -5.09340427e-10 -9.99648521e-10] [-5.59741597e-10 3.81760856e-12 7.48809534e-10] [ 5.59741597e-10 -3.81760856e-12 7.48809534e-10] [-5.59741597e-10 -3.81760856e-12 7.48809534e-10] [ 5.59741597e-10 3.81760856e-12 7.48809534e-10] [-1.78184349e-09 -2.29271349e-09 -1.18805944e-09] [ 1.78184349e-09 2.29271349e-09 -1.18805944e-09] [-1.78184349e-09 2.29271349e-09 -1.18805944e-09] [ 1.78184349e-09 -2.29271349e-09 -1.18805944e-09] [ 1.56347204e-09 -1.54697591e-09 -1.00574069e-09] [-1.56347204e-09 1.54697591e-09 -1.00574069e-09] [ 1.56347204e-09 1.54697591e-09 -1.00574069e-09] [-1.56347204e-09 -1.54697591e-09 -1.00574069e-09] [ 5.54496227e-10 5.15173150e-09 1.83205460e-09] [-5.54496227e-10 -5.15173150e-09 1.83205460e-09] [ 5.54496227e-10 -5.15173150e-09 1.83205460e-09] [-5.54496227e-10 5.15173150e-09 1.83205460e-09] [-1.52027839e-30 4.12387332e-09 3.42049241e-10] [ 0.00000000e+00 -4.12387332e-09 3.42049241e-10] [ 0.00000000e+00 -8.25748765e-10 4.53337982e-09] [ 0.00000000e+00 8.25748765e-10 4.53337982e-09] [ 7.60139195e-31 -1.54786675e-09 -6.94847398e-11] [-3.80069598e-31 1.54786675e-09 -6.94847398e-11] [-1.52027839e-30 -2.55578764e-09 8.32133202e-10] [ 1.52027839e-30 2.55578764e-09 8.32133202e-10] [ 3.04055678e-30 -4.09098720e-09 -2.66175163e-09] [-3.04055678e-30 4.09098720e-09 -2.66175163e-09] [-7.60139195e-31 -3.21345870e-09 -3.43358947e-09] [ 1.52027839e-30 3.21345870e-09 -3.43358947e-09] [ 1.52027839e-30 1.25534375e-09 3.14810235e-09] [-1.52027839e-30 -1.25534375e-09 3.14810235e-09] [ 1.52027839e-30 2.35268853e-09 5.95580053e-10] [-7.60139195e-31 -2.35268853e-09 5.95580053e-10] [-4.27987912e-10 -2.52168491e-09 -1.45304492e-09] [ 4.27987912e-10 2.52168491e-09 -1.45304492e-09] [-4.27987912e-10 2.52168491e-09 -1.45304492e-09] [ 4.27987912e-10 -2.52168491e-09 -1.45304492e-09] [-3.39552900e-10 1.77675614e-09 1.59015000e-09] [ 3.39552900e-10 -1.77675614e-09 1.59015000e-09] [-3.39552900e-10 -1.77675614e-09 1.59015000e-09] [ 3.39552900e-10 1.77675614e-09 1.59015000e-09]] stress = [-3.25040106e-11 -1.09614075e-10 3.78657238e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8355605003597746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0