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_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 14:21:30 -385.953126 1.130589 BFGS: 1 14:21:30 -386.341085 0.934099 BFGS: 2 14:21:30 -387.169789 0.460246 BFGS: 3 14:21:31 -387.497344 0.526635 BFGS: 4 14:21:31 -387.583775 0.414574 BFGS: 5 14:21:31 -387.812583 0.365811 BFGS: 6 14:21:32 -387.880612 0.367200 BFGS: 7 14:21:32 -387.974865 0.445651 BFGS: 8 14:21:32 -388.071211 0.444286 BFGS: 9 14:21:33 -388.174091 0.439248 BFGS: 10 14:21:33 -388.267970 0.338042 BFGS: 11 14:21:34 -388.352669 0.319966 BFGS: 12 14:21:34 -388.426593 0.362866 BFGS: 13 14:21:34 -388.489248 0.342115 BFGS: 14 14:21:35 -388.549085 0.357702 BFGS: 15 14:21:35 -388.593952 0.332145 BFGS: 16 14:21:36 -388.637760 0.305879 BFGS: 17 14:21:36 -388.679432 0.267300 BFGS: 18 14:21:37 -388.717654 0.248540 BFGS: 19 14:21:37 -388.753753 0.309739 BFGS: 20 14:21:38 -388.789716 0.345130 BFGS: 21 14:21:38 -388.826737 0.365307 BFGS: 22 14:21:38 -388.865010 0.396114 BFGS: 23 14:21:39 -388.904252 0.427622 BFGS: 24 14:21:39 -388.944066 0.445123 BFGS: 25 14:21:40 -388.984086 0.450937 BFGS: 26 14:21:40 -389.024031 0.446091 BFGS: 27 14:21:41 -389.063701 0.430392 BFGS: 28 14:21:41 -389.102975 0.402610 BFGS: 29 14:21:41 -389.141810 0.360505 BFGS: 30 14:21:42 -389.180287 0.300262 BFGS: 31 14:21:42 -389.218193 0.223655 BFGS: 32 14:21:43 -389.256459 0.230234 BFGS: 33 14:21:43 -389.288870 0.219715 BFGS: 34 14:21:43 -389.325053 0.255693 BFGS: 35 14:21:44 -389.362458 0.272907 BFGS: 36 14:21:44 -389.392488 0.206802 BFGS: 37 14:21:45 -389.416001 0.156713 BFGS: 38 14:21:45 -389.432893 0.153812 BFGS: 39 14:21:46 -389.447928 0.173988 BFGS: 40 14:21:46 -389.464072 0.193685 BFGS: 41 14:21:47 -389.482399 0.147228 BFGS: 42 14:21:47 -389.500856 0.156961 BFGS: 43 14:21:47 -389.517171 0.160038 BFGS: 44 14:21:48 -389.534393 0.167975 BFGS: 45 14:21:48 -389.554909 0.202125 BFGS: 46 14:21:49 -389.575880 0.155260 BFGS: 47 14:21:49 -389.592963 0.178101 BFGS: 48 14:21:49 -389.608290 0.176783 BFGS: 49 14:21:50 -389.624129 0.137475 BFGS: 50 14:21:50 -389.640815 0.136732 BFGS: 51 14:21:51 -389.655604 0.133403 BFGS: 52 14:21:51 -389.666948 0.148235 BFGS: 53 14:21:51 -389.676739 0.131523 BFGS: 54 14:21:52 -389.686172 0.130074 BFGS: 55 14:21:52 -389.693095 0.128555 BFGS: 56 14:21:53 -389.697323 0.126524 BFGS: 57 14:21:53 -389.700899 0.124716 BFGS: 58 14:21:54 -389.705428 0.121577 BFGS: 59 14:21:54 -389.710709 0.118436 BFGS: 60 14:21:55 -389.715528 0.115450 BFGS: 61 14:21:55 -389.719602 0.113978 BFGS: 62 14:21:55 -389.724175 0.112367 BFGS: 63 14:21:56 -389.730050 0.110124 BFGS: 64 14:21:56 -389.735349 0.107328 BFGS: 65 14:21:57 -389.740492 0.103996 BFGS: 66 14:21:57 -389.745481 0.103152 BFGS: 67 14:21:57 -389.750647 0.105252 BFGS: 68 14:21:58 -389.756094 0.106622 BFGS: 69 14:21:58 -389.761821 0.107405 BFGS: 70 14:21:59 -389.767764 0.107744 BFGS: 71 14:21:59 -389.773851 0.107745 BFGS: 72 14:21:59 -389.780016 0.107486 BFGS: 73 14:22:00 -389.786206 0.109302 BFGS: 74 14:22:00 -389.792380 0.112488 BFGS: 75 14:22:01 -389.798508 0.114298 BFGS: 76 14:22:01 -389.804569 0.114957 BFGS: 77 14:22:01 -389.810548 0.114650 BFGS: 78 14:22:02 -389.816434 0.113529 BFGS: 79 14:22:02 -389.822219 0.113140 BFGS: 80 14:22:03 -389.827892 0.112473 BFGS: 81 14:22:03 -389.833457 0.111237 BFGS: 82 14:22:04 -389.838915 0.109483 BFGS: 83 14:22:04 -389.844266 0.107257 BFGS: 84 14:22:04 -389.849509 0.104601 BFGS: 85 14:22:05 -389.854647 0.101561 BFGS: 86 14:22:05 -389.859676 0.098240 BFGS: 87 14:22:06 -389.864593 0.094606 BFGS: 88 14:22:06 -389.869410 0.091463 BFGS: 89 14:22:06 -389.874128 0.090212 BFGS: 90 14:22:07 -389.878752 0.088950 BFGS: 91 14:22:07 -389.883283 0.087680 BFGS: 92 14:22:08 -389.887724 0.086401 BFGS: 93 14:22:08 -389.892079 0.085113 BFGS: 94 14:22:09 -389.896351 0.083815 BFGS: 95 14:22:09 -389.900544 0.082510 BFGS: 96 14:22:09 -389.904661 0.081196 BFGS: 97 14:22:10 -389.908706 0.079874 BFGS: 98 14:22:10 -389.912683 0.078542 BFGS: 99 14:22:11 -389.916596 0.077200 BFGS: 100 14:22:11 -389.920449 0.075848 BFGS: 101 14:22:11 -389.924247 0.074485 BFGS: 102 14:22:12 -389.927995 0.073867 BFGS: 103 14:22:12 -389.931695 0.074763 BFGS: 104 14:22:12 -389.935354 0.075626 BFGS: 105 14:22:13 -389.938971 0.076448 BFGS: 106 14:22:13 -389.942555 0.077220 BFGS: 107 14:22:14 -389.946118 0.078064 BFGS: 108 14:22:14 -389.949645 0.078896 BFGS: 109 14:22:14 -389.953138 0.079713 BFGS: 110 14:22:15 -389.956617 0.080510 BFGS: 111 14:22:15 -389.960082 0.081292 BFGS: 112 14:22:16 -389.963540 0.082057 BFGS: 113 14:22:16 -389.966996 0.082809 BFGS: 114 14:22:16 -389.970452 0.083551 BFGS: 115 14:22:17 -389.973913 0.084284 BFGS: 116 14:22:17 -389.977384 0.085012 BFGS: 117 14:22:17 -389.980866 0.085738 BFGS: 118 14:22:18 -389.984365 0.086466 BFGS: 119 14:22:18 -389.987884 0.087199 BFGS: 120 14:22:18 -389.991426 0.091876 BFGS: 121 14:22:19 -389.994994 0.097324 BFGS: 122 14:22:19 -389.998591 0.103065 BFGS: 123 14:22:19 -390.002221 0.109086 BFGS: 124 14:22:20 -390.005885 0.115363 BFGS: 125 14:22:20 -390.009585 0.121869 BFGS: 126 14:22:20 -390.013324 0.128567 BFGS: 127 14:22:21 -390.017101 0.135415 BFGS: 128 14:22:21 -390.020919 0.142362 BFGS: 129 14:22:21 -390.024775 0.149358 BFGS: 130 14:22:22 -390.028672 0.156348 BFGS: 131 14:22:22 -390.032618 0.163240 BFGS: 132 14:22:23 -390.036585 0.169944 BFGS: 133 14:22:23 -390.040563 0.176447 BFGS: 134 14:22:23 -390.044560 0.182723 BFGS: 135 14:22:24 -390.048576 0.188732 BFGS: 136 14:22:24 -390.052614 0.194429 BFGS: 137 14:22:24 -390.056670 0.199784 BFGS: 138 14:22:25 -390.060749 0.204770 BFGS: 139 14:22:25 -390.064848 0.209359 BFGS: 140 14:22:25 -390.068970 0.213526 BFGS: 141 14:22:26 -390.073116 0.217250 BFGS: 142 14:22:26 -390.077287 0.220513 BFGS: 143 14:22:26 -390.081482 0.223299 BFGS: 144 14:22:27 -390.085704 0.225594 BFGS: 145 14:22:27 -390.089950 0.227389 BFGS: 146 14:22:28 -390.094224 0.228673 BFGS: 147 14:22:28 -390.098524 0.229440 BFGS: 148 14:22:28 -390.102853 0.229684 BFGS: 149 14:22:29 -390.107210 0.229402 BFGS: 150 14:22:29 -390.111599 0.228591 BFGS: 151 14:22:30 -390.116020 0.227252 BFGS: 152 14:22:30 -390.120478 0.225382 BFGS: 153 14:22:30 -390.124975 0.222986 BFGS: 154 14:22:31 -390.129518 0.220066 BFGS: 155 14:22:31 -390.134097 0.216662 BFGS: 156 14:22:32 -390.138710 0.212797 BFGS: 157 14:22:32 -390.143360 0.208485 BFGS: 158 14:22:32 -390.148053 0.203995 BFGS: 159 14:22:33 -390.152794 0.208138 BFGS: 160 14:22:33 -390.157594 0.216261 BFGS: 161 14:22:34 -390.162463 0.224233 BFGS: 162 14:22:34 -390.167418 0.232004 BFGS: 163 14:22:34 -390.172476 0.239516 BFGS: 164 14:22:35 -390.177660 0.246703 BFGS: 165 14:22:35 -390.182999 0.253484 BFGS: 166 14:22:35 -390.188532 0.259764 BFGS: 167 14:22:36 -390.194303 0.265410 BFGS: 168 14:22:36 -390.200385 0.270250 BFGS: 169 14:22:37 -390.206856 0.274021 BFGS: 170 14:22:37 -390.213878 0.276320 BFGS: 171 14:22:37 -390.221495 0.276475 BFGS: 172 14:22:38 -390.229833 0.273465 BFGS: 173 14:22:38 -390.239369 0.265546 BFGS: 174 14:22:39 -390.251279 0.247556 BFGS: 175 14:22:39 -390.267941 0.201415 BFGS: 176 14:22:39 -390.277659 0.185031 BFGS: 177 14:22:40 -390.293156 0.168183 BFGS: 178 14:22:40 -390.304917 0.156129 BFGS: 179 14:22:40 -390.322169 0.137238 BFGS: 180 14:22:41 -390.340088 0.139453 BFGS: 181 14:22:41 -390.358925 0.145801 BFGS: 182 14:22:42 -390.378081 0.143584 BFGS: 183 14:22:42 -390.396734 0.130449 BFGS: 184 14:22:42 -390.405004 0.130064 BFGS: 185 14:22:43 -390.412569 0.129166 BFGS: 186 14:22:43 -390.419110 0.129073 BFGS: 187 14:22:43 -390.425255 0.128142 BFGS: 188 14:22:44 -390.431395 0.128203 BFGS: 189 14:22:44 -390.438314 0.126298 BFGS: 190 14:22:44 -390.444116 0.127302 BFGS: 191 14:22:45 -390.451608 0.126971 BFGS: 192 14:22:45 -390.457541 0.127288 BFGS: 193 14:22:45 -390.462914 0.127468 BFGS: 194 14:22:46 -390.467998 0.127731 BFGS: 195 14:22:46 -390.472946 0.128015 BFGS: 196 14:22:46 -390.477880 0.128338 BFGS: 197 14:22:47 -390.482888 0.128700 BFGS: 198 14:22:47 -390.488030 0.129096 BFGS: 199 14:22:47 -390.493343 0.129528 BFGS: 200 14:22:48 -390.498847 0.129990 BFGS: 201 14:22:48 -390.504535 0.130476 BFGS: 202 14:22:49 -390.510453 0.131003 BFGS: 203 14:22:49 -390.516554 0.131539 BFGS: 204 14:22:50 -390.522886 0.132084 BFGS: 205 14:22:50 -390.529416 0.132618 BFGS: 206 14:22:50 -390.536108 0.133135 BFGS: 207 14:22:51 -390.542939 0.133618 BFGS: 208 14:22:51 -390.549896 0.134053 BFGS: 209 14:22:51 -390.556958 0.134422 BFGS: 210 14:22:52 -390.564124 0.134713 BFGS: 211 14:22:52 -390.571450 0.134917 BFGS: 212 14:22:53 -390.579120 0.134988 BFGS: 213 14:22:53 -390.587118 0.135126 BFGS: 214 14:22:53 -390.595664 0.136463 BFGS: 215 14:22:54 -390.603866 0.136274 BFGS: 216 14:22:54 -390.611909 0.134274 BFGS: 217 14:22:55 -390.620246 0.131750 BFGS: 218 14:22:55 -390.627674 0.130463 BFGS: 219 14:22:56 -390.633705 0.129394 BFGS: 220 14:22:56 -390.639210 0.128416 BFGS: 221 14:22:56 -390.644458 0.127472 BFGS: 222 14:22:57 -390.649558 0.126514 BFGS: 223 14:22:57 -390.654550 0.128079 BFGS: 224 14:22:57 -390.659452 0.130438 BFGS: 225 14:22:58 -390.664274 0.132128 BFGS: 226 14:22:58 -390.669028 0.133261 BFGS: 227 14:22:58 -390.673737 0.133935 BFGS: 228 14:22:59 -390.678442 0.134249 BFGS: 229 14:22:59 -390.683213 0.134305 BFGS: 230 14:23:00 -390.688165 0.134210 BFGS: 231 14:23:00 -390.693486 0.134072 BFGS: 232 14:23:01 -390.699473 0.133968 BFGS: 233 14:23:01 -390.706365 0.133842 BFGS: 234 14:23:01 -390.713584 0.133173 BFGS: 235 14:23:02 -390.721481 0.131270 BFGS: 236 14:23:02 -390.730097 0.127610 BFGS: 237 14:23:03 -390.739255 0.121983 BFGS: 238 14:23:03 -390.748675 0.119552 BFGS: 239 14:23:03 -390.758095 0.122337 BFGS: 240 14:23:04 -390.767336 0.121522 BFGS: 241 14:23:04 -390.776315 0.118047 BFGS: 242 14:23:04 -390.784981 0.119798 BFGS: 243 14:23:05 -390.793370 0.124900 BFGS: 244 14:23:05 -390.801516 0.128509 BFGS: 245 14:23:06 -390.809452 0.130825 BFGS: 246 14:23:06 -390.817201 0.132036 BFGS: 247 14:23:06 -390.824781 0.132312 BFGS: 248 14:23:07 -390.832206 0.131804 BFGS: 249 14:23:07 -390.839488 0.130646 BFGS: 250 14:23:07 -390.846636 0.128953 BFGS: 251 14:23:08 -390.853656 0.126831 BFGS: 252 14:23:08 -390.860557 0.124363 BFGS: 253 14:23:09 -390.867347 0.121628 BFGS: 254 14:23:09 -390.874032 0.118698 BFGS: 255 14:23:10 -390.880621 0.118299 BFGS: 256 14:23:10 -390.887122 0.121039 BFGS: 257 14:23:10 -390.893535 0.123675 BFGS: 258 14:23:11 -390.899875 0.126220 BFGS: 259 14:23:11 -390.906152 0.128618 BFGS: 260 14:23:11 -390.912375 0.130870 BFGS: 261 14:23:12 -390.918554 0.132943 BFGS: 262 14:23:12 -390.924696 0.134826 BFGS: 263 14:23:13 -390.930809 0.136488 BFGS: 264 14:23:13 -390.936892 0.137908 BFGS: 265 14:23:13 -390.943043 0.138899 BFGS: 266 14:23:14 -390.949182 0.139799 BFGS: 267 14:23:14 -390.955335 0.140035 BFGS: 268 14:23:15 -390.961459 0.140119 BFGS: 269 14:23:15 -390.967609 0.141284 BFGS: 270 14:23:15 -390.973719 0.145717 BFGS: 271 14:23:16 -390.979851 0.150069 BFGS: 272 14:23:16 -390.985960 0.154052 BFGS: 273 14:23:17 -390.992115 0.157890 BFGS: 274 14:23:17 -390.998267 0.161283 BFGS: 275 14:23:17 -391.004484 0.164474 BFGS: 276 14:23:18 -391.010715 0.167171 BFGS: 277 14:23:18 -391.017035 0.169625 BFGS: 278 14:23:18 -391.023378 0.171517 BFGS: 279 14:23:19 -391.029826 0.173129 BFGS: 280 14:23:19 -391.036291 0.174097 BFGS: 281 14:23:19 -391.042871 0.174747 BFGS: 282 14:23:20 -391.049454 0.174696 BFGS: 283 14:23:20 -391.056165 0.174310 BFGS: 284 14:23:21 -391.062864 0.173175 BFGS: 285 14:23:21 -391.069708 0.171707 BFGS: 286 14:23:21 -391.076519 0.169427 BFGS: 287 14:23:22 -391.083501 0.166821 BFGS: 288 14:23:22 -391.090419 0.163334 BFGS: 289 14:23:22 -391.097548 0.159531 BFGS: 290 14:23:23 -391.104550 0.154856 BFGS: 291 14:23:23 -391.111843 0.149999 BFGS: 292 14:23:23 -391.118621 0.144646 BFGS: 293 14:23:24 -391.125613 0.139293 BFGS: 294 14:23:24 -391.132090 0.133222 BFGS: 295 14:23:25 -391.139158 0.125725 BFGS: 296 14:23:25 -391.146084 0.116030 BFGS: 297 14:23:25 -391.155033 0.105977 BFGS: 298 14:23:26 -391.162542 0.102677 BFGS: 299 14:23:26 -391.170709 0.103274 BFGS: 300 14:23:26 -391.177954 0.101086 BFGS: 301 14:23:27 -391.187168 0.095358 BFGS: 302 14:23:27 -391.192990 0.089342 BFGS: 303 14:23:28 -391.199982 0.081482 BFGS: 304 14:23:28 -391.205143 0.072217 BFGS: 305 14:23:28 -391.208919 0.064557 BFGS: 306 14:23:29 -391.211809 0.049638 BFGS: 307 14:23:29 -391.213581 0.041539 BFGS: 308 14:23:29 -391.216006 0.037378 BFGS: 309 14:23:30 -391.217700 0.032944 BFGS: 310 14:23:30 -391.218919 0.030761 BFGS: 311 14:23:30 -391.219780 0.030431 BFGS: 312 14:23:31 -391.220207 0.029879 BFGS: 313 14:23:31 -391.220991 0.027065 BFGS: 314 14:23:31 -391.221411 0.025363 BFGS: 315 14:23:32 -391.221786 0.023310 BFGS: 316 14:23:32 -391.222118 0.021979 BFGS: 317 14:23:32 -391.222492 0.020402 BFGS: 318 14:23:32 -391.222824 0.019451 BFGS: 319 14:23:33 -391.223106 0.018062 BFGS: 320 14:23:33 -391.223389 0.018059 BFGS: 321 14:23:34 -391.223735 0.018462 BFGS: 322 14:23:34 -391.224113 0.026752 BFGS: 323 14:23:34 -391.224476 0.032506 BFGS: 324 14:23:34 -391.224813 0.026140 BFGS: 325 14:23:35 -391.225130 0.017056 BFGS: 326 14:23:35 -391.225394 0.012811 BFGS: 327 14:23:36 -391.225573 0.014320 BFGS: 328 14:23:36 -391.225686 0.012254 BFGS: 329 14:23:36 -391.225778 0.009520 BFGS: 330 14:23:37 -391.225866 0.009719 BFGS: 331 14:23:37 -391.225948 0.013042 BFGS: 332 14:23:37 -391.226020 0.013291 BFGS: 333 14:23:37 -391.226086 0.008354 BFGS: 334 14:23:38 -391.226150 0.008304 BFGS: 335 14:23:38 -391.226208 0.011542 BFGS: 336 14:23:38 -391.226261 0.014912 BFGS: 337 14:23:39 -391.226315 0.012940 BFGS: 338 14:23:39 -391.226371 0.009114 BFGS: 339 14:23:39 -391.226425 0.008147 BFGS: 340 14:23:40 -391.226477 0.009435 BFGS: 341 14:23:40 -391.226530 0.011922 BFGS: 342 14:23:40 -391.226588 0.010089 BFGS: 343 14:23:41 -391.226647 0.007360 BFGS: 344 14:23:41 -391.226702 0.008019 BFGS: 345 14:23:41 -391.226755 0.007935 BFGS: 346 14:23:42 -391.226812 0.007377 BFGS: 347 14:23:42 -391.226872 0.007724 BFGS: 348 14:23:42 -391.226928 0.009252 BFGS: 349 14:23:43 -391.226976 0.010918 BFGS: 350 14:23:43 -391.227022 0.007942 BFGS: 351 14:23:44 -391.227062 0.005858 BFGS: 352 14:23:44 -391.227091 0.005296 BFGS: 353 14:23:44 -391.227109 0.006514 BFGS: 354 14:23:44 -391.227122 0.005777 BFGS: 355 14:23:45 -391.227134 0.003435 BFGS: 356 14:23:45 -391.227143 0.002816 BFGS: 357 14:23:46 -391.227149 0.003383 BFGS: 358 14:23:46 -391.227154 0.003141 BFGS: 359 14:23:46 -391.227158 0.001891 BFGS: 360 14:23:46 -391.227161 0.001856 BFGS: 361 14:23:47 -391.227163 0.002121 BFGS: 362 14:23:47 -391.227164 0.001781 BFGS: 363 14:23:48 -391.227166 0.001115 BFGS: 364 14:23:48 -391.227167 0.001252 BFGS: 365 14:23:48 -391.227168 0.001141 BFGS: 366 14:23:49 -391.227168 0.000743 BFGS: 367 14:23:49 -391.227169 0.000613 BFGS: 368 14:23:49 -391.227169 0.000877 BFGS: 369 14:23:49 -391.227169 0.000957 BFGS: 370 14:23:50 -391.227169 0.000735 BFGS: 371 14:23:50 -391.227170 0.000492 BFGS: 372 14:23:50 -391.227170 0.000433 BFGS: 373 14:23:51 -391.227170 0.000587 BFGS: 374 14:23:51 -391.227170 0.000628 BFGS: 375 14:23:51 -391.227170 0.000423 BFGS: 376 14:23:52 -391.227170 0.000433 BFGS: 377 14:23:52 -391.227171 0.000484 BFGS: 378 14:23:52 -391.227171 0.000426 BFGS: 379 14:23:52 -391.227171 0.000370 BFGS: 380 14:23:53 -391.227171 0.000356 BFGS: 381 14:23:53 -391.227171 0.000268 BFGS: 382 14:23:53 -391.227171 0.000217 BFGS: 383 14:23:54 -391.227171 0.000167 BFGS: 384 14:23:54 -391.227171 0.000135 BFGS: 385 14:23:54 -391.227171 0.000116 BFGS: 386 14:23:55 -391.227171 0.000123 BFGS: 387 14:23:55 -391.227171 0.000110 BFGS: 388 14:23:55 -391.227171 0.000087 BFGS: 389 14:23:56 -391.227171 0.000067 BFGS: 390 14:23:56 -391.227171 0.000068 BFGS: 391 14:23:56 -391.227171 0.000057 BFGS: 392 14:23:57 -391.227171 0.000052 BFGS: 393 14:23:57 -391.227171 0.000061 BFGS: 394 14:23:57 -391.227171 0.000051 BFGS: 395 14:23:58 -391.227171 0.000038 BFGS: 396 14:23:58 -391.227171 0.000029 BFGS: 397 14:23:58 -391.227171 0.000026 BFGS: 398 14:23:58 -391.227171 0.000032 BFGS: 399 14:23:59 -391.227171 0.000033 BFGS: 400 14:23:59 -391.227171 0.000022 BFGS: 401 14:23:59 -391.227171 0.000017 BFGS: 402 14:23:59 -391.227171 0.000018 BFGS: 403 14:23:59 -391.227171 0.000014 BFGS: 404 14:24:00 -391.227171 0.000012 BFGS: 405 14:24:00 -391.227171 0.000008 BFGS: 406 14:24:00 -391.227171 0.000011 BFGS: 407 14:24:00 -391.227171 0.000011 BFGS: 408 14:24:01 -391.227171 0.000008 BFGS: 409 14:24:01 -391.227171 0.000004 BFGS: 410 14:24:01 -391.227171 0.000004 BFGS: 411 14:24:01 -391.227171 0.000003 BFGS: 412 14:24:01 -391.227171 0.000003 BFGS: 413 14:24:02 -391.227171 0.000003 BFGS: 414 14:24:02 -391.227171 0.000002 BFGS: 415 14:24:02 -391.227171 0.000002 BFGS: 416 14:24:02 -391.227171 0.000001 BFGS: 417 14:24:02 -391.227171 0.000001 BFGS: 418 14:24:03 -391.227171 0.000001 BFGS: 419 14:24:03 -391.227171 0.000001 BFGS: 420 14:24:03 -391.227171 0.000000 BFGS: 421 14:24:03 -391.227171 0.000000 BFGS: 422 14:24:03 -391.227171 0.000000 BFGS: 423 14:24:04 -391.227171 0.000000 BFGS: 424 14:24:04 -391.227171 0.000000 BFGS: 425 14:24:04 -391.227171 0.000000 BFGS: 426 14:24:04 -391.227171 0.000000 BFGS: 427 14:24:04 -391.227171 0.000000 BFGS: 428 14:24:05 -391.227171 0.000000 BFGS: 429 14:24:05 -391.227171 0.000000 BFGS: 430 14:24:05 -391.227171 0.000000 BFGS: 431 14:24:05 -391.227171 0.000000 BFGS: 432 14:24:06 -391.227171 0.000000 BFGS: 433 14:24:06 -391.227171 0.000000 BFGS: 434 14:24:06 -391.227171 0.000000 BFGS: 435 14:24:06 -391.227171 0.000000 BFGS: 436 14:24:06 -391.227171 0.000000 BFGS: 437 14:24:07 -391.227171 0.000000 BFGS: 438 14:24:07 -391.227171 0.000000 BFGS: 439 14:24:07 -391.227171 0.000000 BFGS: 440 14:24:07 -391.227171 0.000000 BFGS: 441 14:24:08 -391.227171 0.000000 BFGS: 442 14:24:08 -391.227171 0.000000 BFGS: 443 14:24:08 -391.227171 0.000000 BFGS: 444 14:24:08 -391.227171 0.000000 BFGS: 445 14:24:08 -391.227171 0.000000 BFGS: 446 14:24:09 -391.227171 0.000000 BFGS: 447 14:24:09 -391.227171 0.000000 BFGS: 448 14:24:09 -391.227171 0.000000 BFGS: 449 14:24:10 -391.227171 0.000000 BFGS: 450 14:24:10 -391.227171 0.000000 BFGS: 451 14:24:10 -391.227171 0.000000 BFGS: 452 14:24:10 -391.227171 0.000000 BFGS: 453 14:24:10 -391.227171 0.000000 BFGS: 454 14:24:11 -391.227171 0.000000 BFGS: 455 14:24:11 -391.227171 0.000000 BFGS: 456 14:24:11 -391.227171 0.000000 BFGS: 457 14:24:11 -391.227171 0.000000 BFGS: 458 14:24:12 -391.227171 0.000000 BFGS: 459 14:24:12 -391.227171 0.000000 BFGS: 460 14:24:12 -391.227171 0.000000 BFGS: 461 14:24:12 -391.227171 0.000000 BFGS: 462 14:24:12 -391.227171 0.000000 BFGS: 463 14:24:12 -391.227171 0.000000 BFGS: 464 14:24:13 -391.227171 0.000000 BFGS: 465 14:24:13 -391.227171 0.000000 BFGS: 466 14:24:13 -391.227171 0.000000 BFGS: 467 14:24:13 -391.227171 0.000000 BFGS: 468 14:24:14 -391.227171 0.000000 BFGS: 469 14:24:14 -391.227171 0.000000 BFGS: 470 14:24:14 -391.227171 0.000000 BFGS: 471 14:24:14 -391.227171 0.000000 BFGS: 472 14:24:14 -391.227171 0.000000 BFGS: 473 14:24:15 -391.227171 0.000000 BFGS: 474 14:24:15 -391.227171 0.000000 BFGS: 475 14:24:15 -391.227171 0.000000 BFGS: 476 14:24:15 -391.227171 0.000000 BFGS: 477 14:24:16 -391.227171 0.000000 BFGS: 478 14:24:16 -391.227171 0.000000 BFGS: 479 14:24:16 -391.227171 0.000000 BFGS: 480 14:24:16 -391.227171 0.000000 BFGS: 481 14:24:17 -391.227171 0.000000 BFGS: 482 14:24:17 -391.227171 0.000000 BFGS: 483 14:24:17 -391.227171 0.000000 BFGS: 484 14:24:17 -391.227171 0.000000 BFGS: 485 14:24:18 -391.227171 0.000000 BFGS: 486 14:24:18 -391.227171 0.000000 BFGS: 487 14:24:18 -391.227171 0.000000 BFGS: 488 14:24:18 -391.227171 0.000000 BFGS: 489 14:24:19 -391.227171 0.000000 BFGS: 490 14:24:19 -391.227171 0.000000 BFGS: 491 14:24:19 -391.227171 0.000000 BFGS: 492 14:24:19 -391.227171 0.000000 BFGS: 493 14:24:19 -391.227171 0.000000 BFGS: 494 14:24:20 -391.227171 0.000000 BFGS: 495 14:24:20 -391.227171 0.000000 BFGS: 496 14:24:20 -391.227171 0.000000 BFGS: 497 14:24:20 -391.227171 0.000000 BFGS: 498 14:24:21 -391.227171 0.000000 BFGS: 499 14:24:21 -391.227171 0.000000 BFGS: 500 14:24:21 -391.227171 0.000000 BFGS: 501 14:24:21 -391.227171 0.000000 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