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_KimJungLee_2015_NiAlCo__MO_876687166519_001 ==== 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 14:21:23 -385.949785 1.125022 BFGS: 1 14:21:23 -386.335431 0.930387 BFGS: 2 14:21:24 -387.162689 0.460593 BFGS: 3 14:21:24 -387.487479 0.523611 BFGS: 4 14:21:25 -387.573061 0.412046 BFGS: 5 14:21:25 -387.800419 0.359884 BFGS: 6 14:21:26 -387.867235 0.361207 BFGS: 7 14:21:26 -387.960470 0.440336 BFGS: 8 14:21:27 -388.055834 0.443537 BFGS: 9 14:21:27 -388.158736 0.437928 BFGS: 10 14:21:27 -388.252557 0.333909 BFGS: 11 14:21:28 -388.337611 0.330557 BFGS: 12 14:21:28 -388.409964 0.360581 BFGS: 13 14:21:29 -388.473691 0.345654 BFGS: 14 14:21:29 -388.531437 0.357268 BFGS: 15 14:21:29 -388.576203 0.330024 BFGS: 16 14:21:30 -388.620131 0.307711 BFGS: 17 14:21:30 -388.662039 0.264910 BFGS: 18 14:21:31 -388.700754 0.254190 BFGS: 19 14:21:31 -388.737588 0.315820 BFGS: 20 14:21:32 -388.774523 0.350887 BFGS: 21 14:21:32 -388.812724 0.371727 BFGS: 22 14:21:33 -388.852316 0.412752 BFGS: 23 14:21:33 -388.893001 0.444341 BFGS: 24 14:21:34 -388.934385 0.461535 BFGS: 25 14:21:35 -388.976113 0.466142 BFGS: 26 14:21:35 -389.017908 0.458661 BFGS: 27 14:21:36 -389.059571 0.438440 BFGS: 28 14:21:36 -389.100972 0.403771 BFGS: 29 14:21:37 -389.142056 0.351520 BFGS: 30 14:21:37 -389.182759 0.278351 BFGS: 31 14:21:38 -389.222660 0.216417 BFGS: 32 14:21:38 -389.258937 0.229930 BFGS: 33 14:21:39 -389.290058 0.222033 BFGS: 34 14:21:39 -389.331426 0.275039 BFGS: 35 14:21:40 -389.360797 0.239693 BFGS: 36 14:21:41 -389.388889 0.148412 BFGS: 37 14:21:41 -389.407207 0.161920 BFGS: 38 14:21:41 -389.423391 0.152231 BFGS: 39 14:21:42 -389.438449 0.190023 BFGS: 40 14:21:42 -389.456281 0.165877 BFGS: 41 14:21:43 -389.474561 0.156315 BFGS: 42 14:21:43 -389.490699 0.151562 BFGS: 43 14:21:44 -389.506617 0.153165 BFGS: 44 14:21:44 -389.525427 0.191628 BFGS: 45 14:21:45 -389.546549 0.170253 BFGS: 46 14:21:45 -389.564410 0.162613 BFGS: 47 14:21:46 -389.579739 0.183029 BFGS: 48 14:21:46 -389.595226 0.137872 BFGS: 49 14:21:47 -389.611832 0.136278 BFGS: 50 14:21:48 -389.627319 0.133044 BFGS: 51 14:21:48 -389.639440 0.137480 BFGS: 52 14:21:49 -389.649473 0.135664 BFGS: 53 14:21:49 -389.659408 0.129101 BFGS: 54 14:21:50 -389.667553 0.126978 BFGS: 55 14:21:50 -389.672510 0.125500 BFGS: 56 14:21:51 -389.676013 0.123362 BFGS: 57 14:21:51 -389.680031 0.121175 BFGS: 58 14:21:52 -389.685106 0.117724 BFGS: 59 14:21:52 -389.690002 0.114913 BFGS: 60 14:21:53 -389.694060 0.112904 BFGS: 61 14:21:53 -389.698241 0.111488 BFGS: 62 14:21:54 -389.703722 0.109454 BFGS: 63 14:21:54 -389.709198 0.106991 BFGS: 64 14:21:55 -389.714349 0.104034 BFGS: 65 14:21:55 -389.719346 0.101823 BFGS: 66 14:21:56 -389.724443 0.104093 BFGS: 67 14:21:56 -389.729833 0.105571 BFGS: 68 14:21:57 -389.735524 0.106420 BFGS: 69 14:21:58 -389.741457 0.106796 BFGS: 70 14:21:58 -389.747555 0.106817 BFGS: 71 14:21:59 -389.753751 0.106572 BFGS: 72 14:21:59 -389.759987 0.110696 BFGS: 73 14:22:00 -389.766223 0.114767 BFGS: 74 14:22:00 -389.772426 0.117414 BFGS: 75 14:22:01 -389.778574 0.118877 BFGS: 76 14:22:01 -389.784654 0.119351 BFGS: 77 14:22:02 -389.790653 0.118996 BFGS: 78 14:22:02 -389.796565 0.117939 BFGS: 79 14:22:03 -389.802378 0.116283 BFGS: 80 14:22:04 -389.808089 0.114891 BFGS: 81 14:22:04 -389.813702 0.113810 BFGS: 82 14:22:05 -389.819216 0.112271 BFGS: 83 14:22:05 -389.824631 0.110314 BFGS: 84 14:22:06 -389.829942 0.108055 BFGS: 85 14:22:06 -389.835143 0.105461 BFGS: 86 14:22:07 -389.840246 0.102554 BFGS: 87 14:22:07 -389.845251 0.099357 BFGS: 88 14:22:08 -389.850161 0.095894 BFGS: 89 14:22:08 -389.854975 0.092183 BFGS: 90 14:22:09 -389.859696 0.088243 BFGS: 91 14:22:10 -389.864325 0.085923 BFGS: 92 14:22:10 -389.868863 0.084668 BFGS: 93 14:22:11 -389.873312 0.083405 BFGS: 94 14:22:11 -389.877674 0.082134 BFGS: 95 14:22:12 -389.881950 0.080854 BFGS: 96 14:22:12 -389.886142 0.079566 BFGS: 97 14:22:13 -389.890254 0.078270 BFGS: 98 14:22:13 -389.894287 0.076965 BFGS: 99 14:22:14 -389.898244 0.075651 BFGS: 100 14:22:14 -389.902128 0.074326 BFGS: 101 14:22:15 -389.905943 0.072986 BFGS: 102 14:22:15 -389.909686 0.073986 BFGS: 103 14:22:16 -389.913356 0.074975 BFGS: 104 14:22:16 -389.916962 0.075950 BFGS: 105 14:22:17 -389.920514 0.076912 BFGS: 106 14:22:17 -389.924016 0.077859 BFGS: 107 14:22:18 -389.927470 0.078791 BFGS: 108 14:22:18 -389.930886 0.079708 BFGS: 109 14:22:19 -389.934268 0.080616 BFGS: 110 14:22:19 -389.937621 0.081513 BFGS: 111 14:22:20 -389.940949 0.082402 BFGS: 112 14:22:20 -389.944260 0.083286 BFGS: 113 14:22:21 -389.947557 0.084165 BFGS: 114 14:22:21 -389.950846 0.085043 BFGS: 115 14:22:22 -389.954133 0.085921 BFGS: 116 14:22:22 -389.957423 0.086802 BFGS: 117 14:22:23 -389.960721 0.087689 BFGS: 118 14:22:23 -389.964032 0.090019 BFGS: 119 14:22:24 -389.967361 0.095098 BFGS: 120 14:22:24 -389.970714 0.100437 BFGS: 121 14:22:25 -389.974092 0.106018 BFGS: 122 14:22:25 -389.977501 0.111818 BFGS: 123 14:22:26 -389.980943 0.117806 BFGS: 124 14:22:26 -389.984421 0.123949 BFGS: 125 14:22:27 -389.987935 0.130209 BFGS: 126 14:22:27 -389.991488 0.136544 BFGS: 127 14:22:28 -389.995079 0.142910 BFGS: 128 14:22:28 -389.998709 0.149262 BFGS: 129 14:22:29 -390.002378 0.155553 BFGS: 130 14:22:29 -390.006090 0.161702 BFGS: 131 14:22:30 -390.009825 0.167626 BFGS: 132 14:22:30 -390.013582 0.173322 BFGS: 133 14:22:31 -390.017369 0.178776 BFGS: 134 14:22:31 -390.021185 0.183945 BFGS: 135 14:22:32 -390.025028 0.188805 BFGS: 136 14:22:32 -390.028900 0.193330 BFGS: 137 14:22:33 -390.032800 0.197498 BFGS: 138 14:22:33 -390.036729 0.201286 BFGS: 139 14:22:34 -390.040688 0.204673 BFGS: 140 14:22:34 -390.044677 0.207645 BFGS: 141 14:22:35 -390.048698 0.210187 BFGS: 142 14:22:35 -390.052752 0.212288 BFGS: 143 14:22:36 -390.056839 0.213939 BFGS: 144 14:22:36 -390.060960 0.215133 BFGS: 145 14:22:36 -390.065117 0.215863 BFGS: 146 14:22:37 -390.069311 0.216127 BFGS: 147 14:22:37 -390.073542 0.215922 BFGS: 148 14:22:38 -390.077814 0.215250 BFGS: 149 14:22:38 -390.082127 0.214108 BFGS: 150 14:22:39 -390.086484 0.212499 BFGS: 151 14:22:39 -390.090887 0.210422 BFGS: 152 14:22:40 -390.095341 0.207885 BFGS: 153 14:22:40 -390.099849 0.204892 BFGS: 154 14:22:41 -390.104416 0.201451 BFGS: 155 14:22:41 -390.109048 0.200230 BFGS: 156 14:22:42 -390.113737 0.204323 BFGS: 157 14:22:42 -390.118481 0.208388 BFGS: 158 14:22:43 -390.123288 0.212410 BFGS: 159 14:22:43 -390.128157 0.216348 BFGS: 160 14:22:44 -390.133099 0.220162 BFGS: 161 14:22:44 -390.138117 0.223784 BFGS: 162 14:22:45 -390.143225 0.227149 BFGS: 163 14:22:45 -390.148427 0.230155 BFGS: 164 14:22:46 -390.153747 0.232711 BFGS: 165 14:22:46 -390.159189 0.234678 BFGS: 166 14:22:47 -390.164789 0.235931 BFGS: 167 14:22:47 -390.170551 0.236282 BFGS: 168 14:22:48 -390.176534 0.235567 BFGS: 169 14:22:48 -390.182736 0.233522 BFGS: 170 14:22:49 -390.189268 0.229905 BFGS: 171 14:22:49 -390.196104 0.224319 BFGS: 172 14:22:50 -390.203491 0.221042 BFGS: 173 14:22:50 -390.211299 0.222465 BFGS: 174 14:22:51 -390.220188 0.222292 BFGS: 175 14:22:52 -390.229627 0.219778 BFGS: 176 14:22:52 -390.240219 0.213276 BFGS: 177 14:22:52 -390.252374 0.200009 BFGS: 178 14:22:53 -390.266032 0.170866 BFGS: 179 14:22:53 -390.279320 0.146688 BFGS: 180 14:22:54 -390.287569 0.146740 BFGS: 181 14:22:54 -390.297519 0.146920 BFGS: 182 14:22:55 -390.308523 0.146535 BFGS: 183 14:22:55 -390.320069 0.146420 BFGS: 184 14:22:56 -390.332134 0.145630 BFGS: 185 14:22:56 -390.344258 0.145254 BFGS: 186 14:22:57 -390.356622 0.143960 BFGS: 187 14:22:57 -390.368658 0.143140 BFGS: 188 14:22:58 -390.380413 0.141046 BFGS: 189 14:22:58 -390.390916 0.139455 BFGS: 190 14:22:59 -390.400282 0.135374 BFGS: 191 14:22:59 -390.406461 0.134817 BFGS: 192 14:23:00 -390.413984 0.133174 BFGS: 193 14:23:00 -390.419770 0.132707 BFGS: 194 14:23:01 -390.425010 0.131979 BFGS: 195 14:23:02 -390.430413 0.131274 BFGS: 196 14:23:02 -390.435463 0.130375 BFGS: 197 14:23:02 -390.443696 0.129148 BFGS: 198 14:23:03 -390.449414 0.128449 BFGS: 199 14:23:03 -390.454783 0.127936 BFGS: 200 14:23:04 -390.460070 0.127501 BFGS: 201 14:23:04 -390.465365 0.127113 BFGS: 202 14:23:05 -390.470723 0.126758 BFGS: 203 14:23:05 -390.476185 0.126432 BFGS: 204 14:23:06 -390.481778 0.126132 BFGS: 205 14:23:06 -390.487525 0.125861 BFGS: 206 14:23:07 -390.493461 0.125630 BFGS: 207 14:23:07 -390.499565 0.125412 BFGS: 208 14:23:08 -390.505890 0.125209 BFGS: 209 14:23:08 -390.512421 0.125025 BFGS: 210 14:23:09 -390.519145 0.124849 BFGS: 211 14:23:09 -390.526054 0.124677 BFGS: 212 14:23:10 -390.533140 0.124503 BFGS: 213 14:23:10 -390.540397 0.124317 BFGS: 214 14:23:11 -390.547817 0.124112 BFGS: 215 14:23:11 -390.555415 0.123889 BFGS: 216 14:23:12 -390.563264 0.123645 BFGS: 217 14:23:12 -390.571454 0.125508 BFGS: 218 14:23:13 -390.579786 0.132123 BFGS: 219 14:23:13 -390.587787 0.137685 BFGS: 220 14:23:14 -390.595563 0.141924 BFGS: 221 14:23:14 -390.603325 0.144396 BFGS: 222 14:23:15 -390.611279 0.144385 BFGS: 223 14:23:15 -390.619393 0.141184 BFGS: 224 14:23:16 -390.625746 0.136009 BFGS: 225 14:23:16 -390.631366 0.129388 BFGS: 226 14:23:17 -390.636630 0.121589 BFGS: 227 14:23:17 -390.641684 0.118696 BFGS: 228 14:23:18 -390.646590 0.118222 BFGS: 229 14:23:18 -390.651375 0.117705 BFGS: 230 14:23:18 -390.656050 0.117136 BFGS: 231 14:23:19 -390.660621 0.118766 BFGS: 232 14:23:19 -390.665095 0.120805 BFGS: 233 14:23:20 -390.669481 0.122422 BFGS: 234 14:23:20 -390.673797 0.123653 BFGS: 235 14:23:21 -390.678066 0.124528 BFGS: 236 14:23:21 -390.682323 0.125069 BFGS: 237 14:23:22 -390.686611 0.125295 BFGS: 238 14:23:23 -390.690986 0.125207 BFGS: 239 14:23:23 -390.695508 0.124791 BFGS: 240 14:23:24 -390.700254 0.124034 BFGS: 241 14:23:24 -390.705292 0.122910 BFGS: 242 14:23:24 -390.710697 0.121327 BFGS: 243 14:23:25 -390.716539 0.119207 BFGS: 244 14:23:25 -390.722876 0.116444 BFGS: 245 14:23:26 -390.729728 0.114008 BFGS: 246 14:23:26 -390.736659 0.115009 BFGS: 247 14:23:27 -390.743711 0.118759 BFGS: 248 14:23:27 -390.750895 0.120498 BFGS: 249 14:23:28 -390.758202 0.120433 BFGS: 250 14:23:28 -390.765612 0.118799 BFGS: 251 14:23:29 -390.773070 0.115868 BFGS: 252 14:23:29 -390.780565 0.113069 BFGS: 253 14:23:30 -390.788068 0.116717 BFGS: 254 14:23:30 -390.795556 0.119380 BFGS: 255 14:23:30 -390.803007 0.121171 BFGS: 256 14:23:31 -390.810407 0.122218 BFGS: 257 14:23:31 -390.817743 0.122639 BFGS: 258 14:23:32 -390.825012 0.122562 BFGS: 259 14:23:32 -390.832210 0.122097 BFGS: 260 14:23:33 -390.839339 0.121350 BFGS: 261 14:23:33 -390.846402 0.120406 BFGS: 262 14:23:34 -390.853404 0.119343 BFGS: 263 14:23:34 -390.860417 0.118194 BFGS: 264 14:23:35 -390.867417 0.120438 BFGS: 265 14:23:35 -390.874385 0.123537 BFGS: 266 14:23:36 -390.881309 0.126760 BFGS: 267 14:23:36 -390.888206 0.130068 BFGS: 268 14:23:37 -390.895077 0.133410 BFGS: 269 14:23:37 -390.901946 0.136746 BFGS: 270 14:23:38 -390.908817 0.140005 BFGS: 271 14:23:38 -390.915712 0.143166 BFGS: 272 14:23:39 -390.922644 0.146166 BFGS: 273 14:23:39 -390.929629 0.148961 BFGS: 274 14:23:40 -390.936675 0.151495 BFGS: 275 14:23:40 -390.943784 0.153721 BFGS: 276 14:23:41 -390.950954 0.155587 BFGS: 277 14:23:41 -390.958185 0.157040 BFGS: 278 14:23:41 -390.965482 0.158015 BFGS: 279 14:23:42 -390.972850 0.158453 BFGS: 280 14:23:42 -390.980291 0.158292 BFGS: 281 14:23:43 -390.987808 0.157469 BFGS: 282 14:23:43 -390.995401 0.155923 BFGS: 283 14:23:43 -391.003071 0.153592 BFGS: 284 14:23:44 -391.010817 0.159158 BFGS: 285 14:23:44 -391.018638 0.164720 BFGS: 286 14:23:45 -391.026530 0.169844 BFGS: 287 14:23:45 -391.034493 0.174361 BFGS: 288 14:23:46 -391.042521 0.178051 BFGS: 289 14:23:46 -391.050616 0.180695 BFGS: 290 14:23:47 -391.058776 0.182041 BFGS: 291 14:23:47 -391.066984 0.181856 BFGS: 292 14:23:47 -391.075042 0.179931 BFGS: 293 14:23:48 -391.082889 0.176880 BFGS: 294 14:23:48 -391.090358 0.173425 BFGS: 295 14:23:49 -391.097412 0.169532 BFGS: 296 14:23:49 -391.104303 0.162672 BFGS: 297 14:23:50 -391.112617 0.145648 BFGS: 298 14:23:50 -391.121182 0.128083 BFGS: 299 14:23:50 -391.128523 0.120111 BFGS: 300 14:23:50 -391.135653 0.112963 BFGS: 301 14:23:51 -391.142125 0.106454 BFGS: 302 14:23:51 -391.148599 0.095077 BFGS: 303 14:23:51 -391.154424 0.084954 BFGS: 304 14:23:52 -391.160332 0.069074 BFGS: 305 14:23:52 -391.165431 0.076926 BFGS: 306 14:23:52 -391.170689 0.082143 BFGS: 307 14:23:53 -391.175043 0.084131 BFGS: 308 14:23:53 -391.178881 0.073411 BFGS: 309 14:23:53 -391.183098 0.056381 BFGS: 310 14:23:54 -391.187218 0.051838 BFGS: 311 14:23:54 -391.189891 0.042661 BFGS: 312 14:23:54 -391.192031 0.035609 BFGS: 313 14:23:55 -391.193711 0.029008 BFGS: 314 14:23:55 -391.194764 0.026047 BFGS: 315 14:23:55 -391.195522 0.026848 BFGS: 316 14:23:55 -391.196266 0.023530 BFGS: 317 14:23:56 -391.196948 0.020920 BFGS: 318 14:23:56 -391.197373 0.020846 BFGS: 319 14:23:56 -391.197624 0.020923 BFGS: 320 14:23:57 -391.197852 0.020323 BFGS: 321 14:23:57 -391.198118 0.021783 BFGS: 322 14:23:57 -391.198382 0.020491 BFGS: 323 14:23:58 -391.198621 0.019163 BFGS: 324 14:23:58 -391.198869 0.020089 BFGS: 325 14:23:58 -391.199156 0.019320 BFGS: 326 14:23:59 -391.199453 0.018743 BFGS: 327 14:23:59 -391.199725 0.020960 BFGS: 328 14:23:59 -391.199987 0.020056 BFGS: 329 14:24:00 -391.200283 0.020002 BFGS: 330 14:24:00 -391.200621 0.019452 BFGS: 331 14:24:00 -391.200956 0.019249 BFGS: 332 14:24:00 -391.201248 0.018597 BFGS: 333 14:24:01 -391.201487 0.014694 BFGS: 334 14:24:01 -391.201673 0.012345 BFGS: 335 14:24:01 -391.201807 0.010991 BFGS: 336 14:24:02 -391.201910 0.013003 BFGS: 337 14:24:02 -391.202004 0.010191 BFGS: 338 14:24:02 -391.202100 0.010486 BFGS: 339 14:24:03 -391.202197 0.010735 BFGS: 340 14:24:03 -391.202295 0.011856 BFGS: 341 14:24:03 -391.202396 0.013193 BFGS: 342 14:24:04 -391.202491 0.010790 BFGS: 343 14:24:04 -391.202566 0.009970 BFGS: 344 14:24:04 -391.202625 0.008205 BFGS: 345 14:24:04 -391.202680 0.008195 BFGS: 346 14:24:05 -391.202738 0.007819 BFGS: 347 14:24:05 -391.202790 0.008868 BFGS: 348 14:24:06 -391.202833 0.009172 BFGS: 349 14:24:06 -391.202876 0.006820 BFGS: 350 14:24:06 -391.202928 0.006998 BFGS: 351 14:24:07 -391.202988 0.007448 BFGS: 352 14:24:07 -391.203040 0.008624 BFGS: 353 14:24:07 -391.203081 0.007986 BFGS: 354 14:24:08 -391.203118 0.004712 BFGS: 355 14:24:08 -391.203153 0.005637 BFGS: 356 14:24:08 -391.203183 0.005629 BFGS: 357 14:24:09 -391.203204 0.005691 BFGS: 358 14:24:09 -391.203218 0.004112 BFGS: 359 14:24:09 -391.203230 0.002246 BFGS: 360 14:24:10 -391.203238 0.002337 BFGS: 361 14:24:10 -391.203243 0.002624 BFGS: 362 14:24:10 -391.203246 0.002179 BFGS: 363 14:24:11 -391.203250 0.001489 BFGS: 364 14:24:11 -391.203252 0.001315 BFGS: 365 14:24:11 -391.203254 0.001059 BFGS: 366 14:24:12 -391.203254 0.000938 BFGS: 367 14:24:12 -391.203255 0.000935 BFGS: 368 14:24:12 -391.203256 0.000888 BFGS: 369 14:24:13 -391.203256 0.000703 BFGS: 370 14:24:13 -391.203257 0.000540 BFGS: 371 14:24:14 -391.203257 0.000403 BFGS: 372 14:24:14 -391.203257 0.000563 BFGS: 373 14:24:14 -391.203257 0.000586 BFGS: 374 14:24:15 -391.203257 0.000460 BFGS: 375 14:24:15 -391.203257 0.000451 BFGS: 376 14:24:15 -391.203257 0.000318 BFGS: 377 14:24:16 -391.203257 0.000282 BFGS: 378 14:24:16 -391.203258 0.000275 BFGS: 379 14:24:16 -391.203258 0.000267 BFGS: 380 14:24:17 -391.203258 0.000283 BFGS: 381 14:24:17 -391.203258 0.000251 BFGS: 382 14:24:17 -391.203258 0.000308 BFGS: 383 14:24:18 -391.203258 0.000294 BFGS: 384 14:24:18 -391.203258 0.000218 BFGS: 385 14:24:18 -391.203258 0.000172 BFGS: 386 14:24:19 -391.203258 0.000131 BFGS: 387 14:24:19 -391.203258 0.000140 BFGS: 388 14:24:19 -391.203258 0.000133 BFGS: 389 14:24:20 -391.203258 0.000108 BFGS: 390 14:24:20 -391.203258 0.000093 BFGS: 391 14:24:20 -391.203258 0.000067 BFGS: 392 14:24:21 -391.203258 0.000057 BFGS: 393 14:24:21 -391.203258 0.000078 BFGS: 394 14:24:21 -391.203258 0.000070 BFGS: 395 14:24:22 -391.203258 0.000044 BFGS: 396 14:24:22 -391.203258 0.000038 BFGS: 397 14:24:22 -391.203258 0.000035 BFGS: 398 14:24:23 -391.203258 0.000039 BFGS: 399 14:24:23 -391.203258 0.000044 BFGS: 400 14:24:23 -391.203258 0.000033 BFGS: 401 14:24:24 -391.203258 0.000021 BFGS: 402 14:24:24 -391.203258 0.000021 BFGS: 403 14:24:24 -391.203258 0.000021 BFGS: 404 14:24:24 -391.203258 0.000015 BFGS: 405 14:24:25 -391.203258 0.000019 BFGS: 406 14:24:25 -391.203258 0.000021 BFGS: 407 14:24:25 -391.203258 0.000019 BFGS: 408 14:24:26 -391.203258 0.000014 BFGS: 409 14:24:26 -391.203258 0.000009 BFGS: 410 14:24:26 -391.203258 0.000008 BFGS: 411 14:24:27 -391.203258 0.000005 BFGS: 412 14:24:27 -391.203258 0.000005 BFGS: 413 14:24:27 -391.203258 0.000003 BFGS: 414 14:24:28 -391.203258 0.000003 BFGS: 415 14:24:28 -391.203258 0.000003 BFGS: 416 14:24:28 -391.203258 0.000002 BFGS: 417 14:24:29 -391.203258 0.000002 BFGS: 418 14:24:29 -391.203258 0.000002 BFGS: 419 14:24:29 -391.203258 0.000001 BFGS: 420 14:24:30 -391.203258 0.000001 BFGS: 421 14:24:30 -391.203258 0.000001 BFGS: 422 14:24:31 -391.203258 0.000001 BFGS: 423 14:24:31 -391.203258 0.000001 BFGS: 424 14:24:31 -391.203258 0.000001 BFGS: 425 14:24:32 -391.203258 0.000000 BFGS: 426 14:24:32 -391.203258 0.000000 BFGS: 427 14:24:32 -391.203258 0.000000 BFGS: 428 14:24:33 -391.203258 0.000000 BFGS: 429 14:24:33 -391.203258 0.000000 BFGS: 430 14:24:33 -391.203258 0.000000 BFGS: 431 14:24:34 -391.203258 0.000000 BFGS: 432 14:24:34 -391.203258 0.000000 BFGS: 433 14:24:34 -391.203258 0.000000 BFGS: 434 14:24:35 -391.203258 0.000000 BFGS: 435 14:24:35 -391.203258 0.000000 BFGS: 436 14:24:35 -391.203258 0.000000 BFGS: 437 14:24:36 -391.203258 0.000000 BFGS: 438 14:24:36 -391.203258 0.000000 BFGS: 439 14:24:36 -391.203258 0.000000 BFGS: 440 14:24:37 -391.203258 0.000000 BFGS: 441 14:24:37 -391.203258 0.000000 BFGS: 442 14:24:37 -391.203258 0.000000 BFGS: 443 14:24:38 -391.203258 0.000000 BFGS: 444 14:24:38 -391.203258 0.000000 BFGS: 445 14:24:38 -391.203258 0.000000 BFGS: 446 14:24:39 -391.203258 0.000000 BFGS: 447 14:24:39 -391.203258 0.000000 BFGS: 448 14:24:40 -391.203258 0.000000 BFGS: 449 14:24:40 -391.203258 0.000000 BFGS: 450 14:24:40 -391.203258 0.000000 BFGS: 451 14:24:41 -391.203258 0.000000 BFGS: 452 14:24:41 -391.203258 0.000000 BFGS: 453 14:24:41 -391.203258 0.000000 BFGS: 454 14:24:42 -391.203258 0.000000 BFGS: 455 14:24:42 -391.203258 0.000000 BFGS: 456 14:24:42 -391.203258 0.000000 BFGS: 457 14:24:43 -391.203258 0.000000 BFGS: 458 14:24:43 -391.203258 0.000000 BFGS: 459 14:24:43 -391.203258 0.000000 BFGS: 460 14:24:44 -391.203258 0.000000 BFGS: 461 14:24:44 -391.203258 0.000000 BFGS: 462 14:24:44 -391.203258 0.000000 BFGS: 463 14:24:44 -391.203258 0.000000 BFGS: 464 14:24:45 -391.203258 0.000000 BFGS: 465 14:24:45 -391.203258 0.000000 BFGS: 466 14:24:45 -391.203258 0.000000 BFGS: 467 14:24:46 -391.203258 0.000000 BFGS: 468 14:24:46 -391.203258 0.000000 BFGS: 469 14:24:46 -391.203258 0.000000 BFGS: 470 14:24:46 -391.203258 0.000000 BFGS: 471 14:24:47 -391.203258 0.000000 BFGS: 472 14:24:47 -391.203258 0.000000 BFGS: 473 14:24:47 -391.203258 0.000000 BFGS: 474 14:24:48 -391.203258 0.000000 BFGS: 475 14:24:48 -391.203258 0.000000 BFGS: 476 14:24:48 -391.203258 0.000000 BFGS: 477 14:24:48 -391.203258 0.000000 BFGS: 478 14:24:49 -391.203258 0.000000 BFGS: 479 14:24:49 -391.203258 0.000000 BFGS: 480 14:24:49 -391.203258 0.000000 BFGS: 481 14:24:50 -391.203258 0.000000 BFGS: 482 14:24:50 -391.203258 0.000000 BFGS: 483 14:24:50 -391.203258 0.000000 BFGS: 484 14:24:50 -391.203258 0.000000 BFGS: 485 14:24:51 -391.203258 0.000000 BFGS: 486 14:24:51 -391.203258 0.000000 BFGS: 487 14:24:51 -391.203258 0.000000 BFGS: 488 14:24:51 -391.203258 0.000000 BFGS: 489 14:24:52 -391.203258 0.000000 BFGS: 490 14:24:52 -391.203258 0.000000 BFGS: 491 14:24:52 -391.203258 0.000000 BFGS: 492 14:24:53 -391.203258 0.000000 BFGS: 493 14:24:53 -391.203258 0.000000 BFGS: 494 14:24:53 -391.203258 0.000000 BFGS: 495 14:24:54 -391.203258 0.000000 BFGS: 496 14:24:54 -391.203258 0.000000 BFGS: 497 14:24:54 -391.203258 0.000000 BFGS: 498 14:24:54 -391.203258 0.000000 BFGS: 499 14:24:55 -391.203258 0.000000 BFGS: 500 14:24:55 -391.203258 0.000000 BFGS: 501 14:24:55 -391.203258 0.000000 BFGS: 502 14:24:56 -391.203258 0.000000 BFGS: 503 14:24:56 -391.203258 0.000000 BFGS: 504 14:24:56 -391.203258 0.000000 BFGS: 505 14:24:57 -391.203258 0.000000 BFGS: 506 14:24:57 -391.203258 0.000000 BFGS: 507 14:24:57 -391.203258 0.000000 BFGS: 508 14:24:57 -391.203258 0.000000 BFGS: 509 14:24:58 -391.203258 0.000000 BFGS: 510 14:24:58 -391.203258 0.000000 BFGS: 511 14:24:58 -391.203258 0.000000 BFGS: 512 14:24:59 -391.203258 0.000000 BFGS: 513 14:24:59 -391.203258 0.000000 BFGS: 514 14:24:59 -391.203258 0.000000 BFGS: 515 14:25:00 -391.203258 0.000000 BFGS: 516 14:25:00 -391.203258 0.000000 BFGS: 517 14:25:00 -391.203258 0.000000 BFGS: 518 14:25:01 -391.203258 0.000000 BFGS: 519 14:25:01 -391.203258 0.000000 BFGS: 520 14:25:01 -391.203258 0.000000 BFGS: 521 14:25:01 -391.203258 0.000000 BFGS: 522 14:25:02 -391.203258 0.000000 BFGS: 523 14:25:02 -391.203258 0.000000 Minimization converged after 523 steps. Maximum force component: 8.857328525938252e-09 eV/Angstrom Maximum stress component: 8.888906719375677e-11 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. 0.09377172 0.96179663] [0.5 0.90622828 0.46179663] [0. 0.01370783 0.79434122] [0.5 0.98629217 0.29434122] [0. 0.36471468 0.60846851] [0.5 0.63528532 0.10846851] [0. 0.13527597 0.218293 ] [0.5 0.86472403 0.718293 ] [0. 0.68130144 0.97830134] [0.5 0.31869856 0.47830134] [0. 0.58480148 0.2324602 ] [0.5 0.41519852 0.7324602 ] [0. 0.48352006 0.03332696] [0.5 0.51647994 0.53332696] [0. 0.59887778 0.40219472] [0.5 0.40112222 0.90219472] [0. 0.70558021 0.68448543] [0.5 0.29441979 0.18448543] [0. 0.40371931 0.86595919] [0.5 0.59628069 0.36595919] [0. 0.26912541 0.42627282] [0.5 0.73087459 0.92627282] [0. 0.81757048 0.85010862] [0.5 0.18242952 0.35010862] [0. 0.7974634 0.14486084] [0.5 0.2025366 0.64486084] [0. 0.1367156 0.66102668] [0.5 0.8632844 0.16102668] [0. 0.90352578 0.42570816] [0.5 0.09647422 0.92570816] [0. 0.91831621 0.59564777] [0.5 0.08168379 0.09564777] [0. 0.36316431 0.16892197] [0.5 0.63683569 0.66892197] [0.24487789 0.06197866 0.41201568] [0.25512211 0.93802134 0.91201568] [0.74487789 0.93802134 0.91201568] [0.75512211 0.06197866 0.41201568] [0.22251853 0.28405253 0.29275109] [0.27748147 0.71594747 0.79275109] [0.72251853 0.71594747 0.79275109] [0.77748147 0.28405253 0.29275109] [0.18393653 0.50758465 0.73203648] [0.31606347 0.49241535 0.23203648] [0.68393653 0.49241535 0.23203648] [0.81606347 0.50758465 0.73203648] [0.25001079 0.44435208 0.41307955] [0.24998921 0.55564792 0.91307955] [0.75001079 0.55564792 0.91307955] [0.74998921 0.44435208 0.41307955] [0.22259013 0.28171898 0.74421243] [0.27740987 0.71828102 0.24421243] [0.72259013 0.71828102 0.24421243] [0.77740987 0.28171898 0.74421243] [0.1726572 0.56012163 0.56366928] [0.3273428 0.43987837 0.06366928] [0.6726572 0.43987837 0.06366928] [0.8273428 0.56012163 0.56366928] [0.22996753 0.21211848 0.54017812] [0.27003247 0.78788152 0.04017812] [0.72996753 0.78788152 0.04017812] [0.77003247 0.21211848 0.54017812] [0.18343934 0.99505929 0.09486863] [0.31656066 0.00494071 0.59486863] [0.68343934 0.00494071 0.59486863] [0.81656066 0.99505929 0.09486863] [0.2549085 0.24870255 0.91404628] [0.2450915 0.75129745 0.41404628] [0.7549085 0.75129745 0.41404628] [0.7450915 0.24870255 0.91404628] [0.1738597 0.94053211 0.26387641] [0.3261403 0.05946789 0.76387641] [0.6738597 0.05946789 0.76387641] [0.8261403 0.94053211 0.26387641] [0.22235012 0.21907105 0.0848912 ] [0.27764988 0.78092895 0.5848912 ] [0.72235012 0.78092895 0.5848912 ] [0.77764988 0.21907105 0.0848912 ] [0. 0.72705098 0.52155446] [0.5 0.27294902 0.02155446] [0. 0.88320486 0.99931857] [0.5 0.11679514 0.49931857] [0. 0.08250137 0.51047643] [0.5 0.91749863 0.01047643] [0. 0.20244499 0.82911139] [0.5 0.79755501 0.32911139] [0. 0.77495739 0.30674241] [0.5 0.22504261 0.80674241] [0. 0.61808964 0.82803459] [0.5 0.38191036 0.32803459] [0. 0.42012804 0.31930256] [0.5 0.57987196 0.81930256] [0. 0.29533408 0.99865183] [0.5 0.70466592 0.49865183] [0.17787408 0.87689813 0.71721349] [0.32212592 0.12310187 0.21721349] [0.67787408 0.12310187 0.21721349] [0.82212592 0.87689813 0.71721349] [0.17748906 0.62127773 0.11062824] [0.32251094 0.37872227 0.61062824] [0.67748906 0.37872227 0.61062824] [0.82251094 0.62127773 0.11062824]] cellpar = Cell([7.707892023066242, 12.185613881039142, 15.824849591123897]) forces = [[ 0.00000000e+00 2.39997876e-10 2.14649551e-09] [ 0.00000000e+00 -2.39997876e-10 2.14649551e-09] [ 0.00000000e+00 -4.97153627e-09 -2.21415458e-09] [ 7.60056835e-31 4.97153627e-09 -2.21415458e-09] [ 0.00000000e+00 -4.89165066e-09 1.89225839e-09] [ 0.00000000e+00 4.89165066e-09 1.89225839e-09] [-1.52011367e-30 -5.22839416e-09 1.84323541e-09] [ 0.00000000e+00 5.22839416e-09 1.84323541e-09] [ 3.80028417e-31 -4.67689265e-09 2.92010746e-09] [ 0.00000000e+00 4.67689265e-09 2.92010746e-09] [ 0.00000000e+00 -8.85732853e-09 -9.60085258e-10] [ 0.00000000e+00 8.85732853e-09 -9.60085258e-10] [ 0.00000000e+00 -8.28653869e-10 3.32947465e-09] [ 0.00000000e+00 8.28653869e-10 3.32947465e-09] [-1.90014209e-31 -8.28776239e-10 -3.08154016e-09] [ 0.00000000e+00 8.28776239e-10 -3.08154016e-09] [ 0.00000000e+00 -2.24932845e-09 -4.00770365e-10] [-7.60056835e-31 2.24932845e-09 -4.00770365e-10] [ 0.00000000e+00 3.51670154e-10 1.07550285e-09] [ 0.00000000e+00 -3.51670154e-10 1.07550285e-09] [ 0.00000000e+00 -3.72242409e-09 3.16364102e-09] [ 7.60056835e-31 3.72242409e-09 3.16364102e-09] [ 0.00000000e+00 -3.09014862e-09 8.91053897e-10] [-3.80028417e-31 3.09014862e-09 8.91053897e-10] [ 0.00000000e+00 -3.38027978e-09 2.71473430e-09] [ 0.00000000e+00 3.38027978e-09 2.71473430e-09] [ 0.00000000e+00 -4.53812379e-09 6.18978258e-10] [ 1.90014209e-31 4.53812379e-09 6.18978258e-10] [ 0.00000000e+00 -8.16938384e-10 -4.36512352e-09] [ 0.00000000e+00 8.16938384e-10 -4.36512352e-09] [ 0.00000000e+00 -7.45063064e-09 -5.79578780e-09] [ 0.00000000e+00 7.45063064e-09 -5.79578780e-09] [ 0.00000000e+00 -1.26258386e-09 5.11192406e-09] [ 0.00000000e+00 1.26258386e-09 5.11192406e-09] [-1.47932951e-09 5.13346904e-09 -1.38303787e-09] [ 1.47932951e-09 -5.13346904e-09 -1.38303787e-09] [-1.47932951e-09 -5.13346904e-09 -1.38303787e-09] [ 1.47932951e-09 5.13346904e-09 -1.38303787e-09] [ 7.03275559e-10 -2.19669844e-09 2.62994018e-09] [-7.03275559e-10 2.19669844e-09 2.62994018e-09] [ 7.03275559e-10 2.19669844e-09 2.62994018e-09] [-7.03275559e-10 -2.19669844e-09 2.62994018e-09] [-6.07471296e-09 -1.81223167e-09 -9.49114685e-10] [ 6.07471296e-09 1.81223167e-09 -9.49114685e-10] [-6.07471296e-09 1.81223167e-09 -9.49114685e-10] [ 6.07471296e-09 -1.81223167e-09 -9.49114685e-10] [ 2.01995597e-09 -2.25996417e-09 1.77542989e-10] [-2.01995597e-09 2.25996417e-09 1.77542989e-10] [ 2.01995597e-09 2.25996417e-09 1.77542989e-10] [-2.01995597e-09 -2.25996417e-09 1.77542989e-10] [-1.16520797e-09 4.42103117e-10 -7.08151327e-10] [ 1.16520797e-09 -4.42103117e-10 -7.08151327e-10] [-1.16520797e-09 -4.42103117e-10 -7.08151327e-10] [ 1.16520797e-09 4.42103117e-10 -7.08151327e-10] [ 8.06529872e-10 -7.68298471e-10 -6.78266613e-10] [-8.06529872e-10 7.68298471e-10 -6.78266613e-10] [ 8.06529872e-10 7.68298471e-10 -6.78266613e-10] [-8.06529872e-10 -7.68298471e-10 -6.78266613e-10] [-4.65586517e-11 1.84876342e-09 1.03764734e-09] [ 4.65586517e-11 -1.84876342e-09 1.03764734e-09] [-4.65586517e-11 -1.84876342e-09 1.03764734e-09] [ 4.65586517e-11 1.84876342e-09 1.03764734e-09] [ 3.69651478e-09 -3.21405114e-09 2.68643201e-10] [-3.69651478e-09 3.21405114e-09 2.68643201e-10] [ 3.69651478e-09 3.21405114e-09 2.68643201e-10] [-3.69651478e-09 -3.21405114e-09 2.68643201e-10] [ 1.30775111e-09 -1.54492633e-10 8.64148589e-10] [-1.30775111e-09 1.54492633e-10 8.64148589e-10] [ 1.30775111e-09 1.54492633e-10 8.64148589e-10] [-1.30775111e-09 -1.54492633e-10 8.64148589e-10] [ 1.91600720e-09 -3.61708882e-09 -1.20586254e-09] [-1.91600720e-09 3.61708882e-09 -1.20586254e-09] [ 1.91600720e-09 3.61708882e-09 -1.20586254e-09] [-1.91600720e-09 -3.61708882e-09 -1.20586254e-09] [-4.23757125e-09 4.74667916e-09 3.43161580e-10] [ 4.23757125e-09 -4.74667916e-09 3.43161580e-10] [-4.23757125e-09 -4.74667916e-09 3.43161580e-10] [ 4.23757125e-09 4.74667916e-09 3.43161580e-10] [ 0.00000000e+00 -5.81802243e-09 1.10642017e-09] [ 0.00000000e+00 5.81802243e-09 1.10642017e-09] [ 0.00000000e+00 -6.02193462e-09 -1.10665403e-09] [ 0.00000000e+00 6.02193462e-09 -1.10665403e-09] [ 0.00000000e+00 2.32475224e-09 -2.07491018e-09] [ 0.00000000e+00 -2.32475224e-09 -2.07491018e-09] [ 0.00000000e+00 -4.74036537e-09 -1.22336022e-09] [ 0.00000000e+00 4.74036537e-09 -1.22336022e-09] [ 0.00000000e+00 -1.59931787e-09 -1.62185171e-09] [ 0.00000000e+00 1.59931787e-09 -1.62185171e-09] [ 0.00000000e+00 -1.91599965e-09 -1.15635461e-09] [ 0.00000000e+00 1.91599965e-09 -1.15635461e-09] [ 0.00000000e+00 -3.08423909e-09 4.67744846e-09] [ 0.00000000e+00 3.08423909e-09 4.67744846e-09] [ 0.00000000e+00 -1.12755680e-10 -3.59516516e-09] [ 7.60056835e-31 1.12755680e-10 -3.59516516e-09] [-1.67467988e-09 -3.62174742e-09 -3.99035636e-09] [ 1.67467988e-09 3.62174742e-09 -3.99035636e-09] [-1.67467988e-09 3.62174742e-09 -3.99035636e-09] [ 1.67467988e-09 -3.62174742e-09 -3.99035636e-09] [ 1.09501937e-09 -1.78318842e-09 1.64594707e-09] [-1.09501937e-09 1.78318842e-09 1.64594707e-09] [ 1.09501937e-09 1.78318842e-09 1.64594707e-09] [-1.09501937e-09 -1.78318842e-09 1.64594707e-09]] stress = [-5.59377586e-11 -8.88890672e-11 5.77295171e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.835326059598665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0