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: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== 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 14:18:31 -346.955438 2.858984 BFGS: 1 14:18:32 -348.611431 2.224157 BFGS: 2 14:18:32 -350.234647 2.181199 BFGS: 3 14:18:32 -351.339916 2.151011 BFGS: 4 14:18:32 -352.180593 2.134488 BFGS: 5 14:18:32 -352.868077 2.119579 BFGS: 6 14:18:33 -353.457745 2.104177 BFGS: 7 14:18:33 -353.979624 2.087932 BFGS: 8 14:18:33 -354.451843 2.072365 BFGS: 9 14:18:34 -354.886161 2.061154 BFGS: 10 14:18:34 -355.290604 2.049793 BFGS: 11 14:18:34 -355.670980 2.037899 BFGS: 12 14:18:35 -356.031611 2.025407 BFGS: 13 14:18:35 -356.375868 2.012405 BFGS: 14 14:18:35 -356.706304 1.998960 BFGS: 15 14:18:36 -357.024939 1.985096 BFGS: 16 14:18:36 -357.333436 1.970849 BFGS: 17 14:18:36 -357.633191 1.956193 BFGS: 18 14:18:37 -357.925331 1.941131 BFGS: 19 14:18:37 -358.210739 1.925713 BFGS: 20 14:18:37 -358.490145 1.909956 BFGS: 21 14:18:37 -358.764149 1.893873 BFGS: 22 14:18:38 -359.033244 1.877455 BFGS: 23 14:18:38 -359.297788 1.860650 BFGS: 24 14:18:38 -359.558034 1.843449 BFGS: 25 14:18:38 -359.814163 1.825894 BFGS: 26 14:18:39 -360.066328 1.808025 BFGS: 27 14:18:39 -360.314640 1.789842 BFGS: 28 14:18:39 -360.559186 1.771353 BFGS: 29 14:18:39 -360.800025 1.752580 BFGS: 30 14:18:39 -361.037191 1.733536 BFGS: 31 14:18:40 -361.270697 1.714271 BFGS: 32 14:18:40 -361.500558 1.694835 BFGS: 33 14:18:40 -361.726779 1.675256 BFGS: 34 14:18:40 -361.949369 1.655549 BFGS: 35 14:18:41 -362.168337 1.635726 BFGS: 36 14:18:41 -362.383700 1.615795 BFGS: 37 14:18:41 -362.595475 1.595766 BFGS: 38 14:18:41 -362.803676 1.575664 BFGS: 39 14:18:41 -363.008324 1.555534 BFGS: 40 14:18:42 -363.209443 1.535392 BFGS: 41 14:18:42 -363.407066 1.515241 BFGS: 42 14:18:42 -363.601232 1.495079 BFGS: 43 14:18:43 -363.791986 1.474908 BFGS: 44 14:18:43 -363.979380 1.454731 BFGS: 45 14:18:43 -364.163451 1.434552 BFGS: 46 14:18:43 -364.344236 1.414374 BFGS: 47 14:18:44 -364.521778 1.394204 BFGS: 48 14:18:44 -364.696125 1.374052 BFGS: 49 14:18:44 -364.867329 1.353935 BFGS: 50 14:18:44 -365.035447 1.333863 BFGS: 51 14:18:45 -365.200537 1.313841 BFGS: 52 14:18:45 -365.362658 1.293875 BFGS: 53 14:18:45 -365.521868 1.273973 BFGS: 54 14:18:45 -365.678224 1.254147 BFGS: 55 14:18:46 -365.831783 1.234401 BFGS: 56 14:18:46 -365.982599 1.214736 BFGS: 57 14:18:46 -366.130726 1.195155 BFGS: 58 14:18:47 -366.276218 1.175662 BFGS: 59 14:18:47 -366.419126 1.156255 BFGS: 60 14:18:47 -366.559500 1.136923 BFGS: 61 14:18:47 -366.697391 1.117663 BFGS: 62 14:18:48 -366.832844 1.098459 BFGS: 63 14:18:48 -366.965902 1.079305 BFGS: 64 14:18:48 -367.096607 1.060200 BFGS: 65 14:18:49 -367.224996 1.041143 BFGS: 66 14:18:49 -367.351107 1.022137 BFGS: 67 14:18:49 -367.474974 1.003183 BFGS: 68 14:18:49 -367.596632 0.984285 BFGS: 69 14:18:50 -367.716113 0.965443 BFGS: 70 14:18:50 -367.833445 0.946664 BFGS: 71 14:18:50 -367.948657 0.927949 BFGS: 72 14:18:51 -368.061774 0.909300 BFGS: 73 14:18:51 -368.172820 0.890720 BFGS: 74 14:18:51 -368.281812 0.872210 BFGS: 75 14:18:51 -368.388767 0.853779 BFGS: 76 14:18:52 -368.493698 0.835432 BFGS: 77 14:18:52 -368.596614 0.817178 BFGS: 78 14:18:52 -368.697518 0.799022 BFGS: 79 14:18:52 -368.796411 0.780968 BFGS: 80 14:18:53 -368.893295 0.763015 BFGS: 81 14:18:53 -368.988167 0.745161 BFGS: 82 14:18:53 -369.081023 0.727404 BFGS: 83 14:18:54 -369.171859 0.709738 BFGS: 84 14:18:54 -369.260669 0.692163 BFGS: 85 14:18:54 -369.347445 0.674682 BFGS: 86 14:18:55 -369.432181 0.657298 BFGS: 87 14:18:55 -369.514872 0.640013 BFGS: 88 14:18:55 -369.595512 0.622830 BFGS: 89 14:18:55 -369.674097 0.605754 BFGS: 90 14:18:56 -369.750622 0.588789 BFGS: 91 14:18:56 -369.825083 0.571938 BFGS: 92 14:18:56 -369.897478 0.555203 BFGS: 93 14:18:56 -369.967804 0.538583 BFGS: 94 14:18:57 -370.036057 0.522071 BFGS: 95 14:18:57 -370.102228 0.505657 BFGS: 96 14:18:57 -370.166303 0.489336 BFGS: 97 14:18:58 -370.228266 0.473101 BFGS: 98 14:18:58 -370.288105 0.456947 BFGS: 99 14:18:58 -370.345806 0.440855 BFGS: 100 14:18:58 -370.401357 0.424821 BFGS: 101 14:18:59 -370.454740 0.408841 BFGS: 102 14:18:59 -370.505938 0.392913 BFGS: 103 14:18:59 -370.554932 0.377039 BFGS: 104 14:18:59 -370.601701 0.361217 BFGS: 105 14:19:00 -370.646225 0.345448 BFGS: 106 14:19:00 -370.688486 0.329736 BFGS: 107 14:19:00 -370.728468 0.314082 BFGS: 108 14:19:01 -370.766153 0.298490 BFGS: 109 14:19:01 -370.801524 0.282965 BFGS: 110 14:19:01 -370.834565 0.267511 BFGS: 111 14:19:01 -370.865261 0.252133 BFGS: 112 14:19:02 -370.893599 0.236835 BFGS: 113 14:19:02 -370.919564 0.221618 BFGS: 114 14:19:02 -370.943137 0.206497 BFGS: 115 14:19:03 -370.964310 0.191489 BFGS: 116 14:19:03 -370.983078 0.176617 BFGS: 117 14:19:03 -370.999454 0.186677 BFGS: 118 14:19:03 -371.013470 0.199771 BFGS: 119 14:19:04 -371.025194 0.212427 BFGS: 120 14:19:04 -371.034763 0.224495 BFGS: 121 14:19:04 -371.042463 0.235687 BFGS: 122 14:19:04 -371.048964 0.245349 BFGS: 123 14:19:05 -371.055471 0.250275 BFGS: 124 14:19:05 -371.064715 0.246406 BFGS: 125 14:19:05 -371.075794 0.232701 BFGS: 126 14:19:06 -371.084577 0.216848 BFGS: 127 14:19:06 -371.091774 0.200112 BFGS: 128 14:19:06 -371.097477 0.183216 BFGS: 129 14:19:06 -371.102052 0.166802 BFGS: 130 14:19:07 -371.106386 0.157847 BFGS: 131 14:19:07 -371.111622 0.167425 BFGS: 132 14:19:07 -371.118462 0.173761 BFGS: 133 14:19:07 -371.127068 0.176684 BFGS: 134 14:19:08 -371.137269 0.176170 BFGS: 135 14:19:08 -371.148487 0.172337 BFGS: 136 14:19:08 -371.157988 0.166899 BFGS: 137 14:19:09 -371.166532 0.160568 BFGS: 138 14:19:09 -371.174492 0.153744 BFGS: 139 14:19:09 -371.182087 0.146676 BFGS: 140 14:19:09 -371.189461 0.139526 BFGS: 141 14:19:10 -371.196718 0.132405 BFGS: 142 14:19:10 -371.203931 0.127505 BFGS: 143 14:19:10 -371.211156 0.130442 BFGS: 144 14:19:10 -371.218432 0.132101 BFGS: 145 14:19:11 -371.225786 0.132606 BFGS: 146 14:19:11 -371.233236 0.132280 BFGS: 147 14:19:11 -371.240792 0.131267 BFGS: 148 14:19:12 -371.248455 0.129432 BFGS: 149 14:19:12 -371.256225 0.129352 BFGS: 150 14:19:12 -371.264094 0.129088 BFGS: 151 14:19:13 -371.272055 0.128498 BFGS: 152 14:19:13 -371.280094 0.127586 BFGS: 153 14:19:13 -371.288199 0.126355 BFGS: 154 14:19:13 -371.296354 0.124811 BFGS: 155 14:19:14 -371.304542 0.122957 BFGS: 156 14:19:14 -371.312747 0.120802 BFGS: 157 14:19:14 -371.320952 0.118901 BFGS: 158 14:19:15 -371.329139 0.120943 BFGS: 159 14:19:15 -371.337290 0.122782 BFGS: 160 14:19:15 -371.345388 0.124400 BFGS: 161 14:19:15 -371.353320 0.125762 BFGS: 162 14:19:16 -371.361007 0.126838 BFGS: 163 14:19:16 -371.368453 0.127620 BFGS: 164 14:19:16 -371.375665 0.128095 BFGS: 165 14:19:16 -371.382644 0.128250 BFGS: 166 14:19:17 -371.389394 0.128051 BFGS: 167 14:19:17 -371.395915 0.127481 BFGS: 168 14:19:17 -371.402208 0.126515 BFGS: 169 14:19:18 -371.408271 0.125141 BFGS: 170 14:19:18 -371.414103 0.123352 BFGS: 171 14:19:18 -371.419703 0.121119 BFGS: 172 14:19:18 -371.425067 0.118417 BFGS: 173 14:19:19 -371.430194 0.115210 BFGS: 174 14:19:19 -371.435084 0.111458 BFGS: 175 14:19:19 -371.439736 0.107045 BFGS: 176 14:19:20 -371.444151 0.101608 BFGS: 177 14:19:20 -371.448326 0.094995 BFGS: 178 14:19:20 -371.452265 0.087057 BFGS: 179 14:19:20 -371.455984 0.077570 BFGS: 180 14:19:21 -371.459513 0.066191 BFGS: 181 14:19:21 -371.462925 0.057636 BFGS: 182 14:19:21 -371.466389 0.056343 BFGS: 183 14:19:22 -371.470129 0.049432 BFGS: 184 14:19:22 -371.473291 0.046986 BFGS: 185 14:19:22 -371.477173 0.041806 BFGS: 186 14:19:23 -371.479319 0.044445 BFGS: 187 14:19:23 -371.480925 0.045622 BFGS: 188 14:19:23 -371.482157 0.042584 BFGS: 189 14:19:24 -371.483812 0.034914 BFGS: 190 14:19:24 -371.485544 0.026371 BFGS: 191 14:19:24 -371.486849 0.026299 BFGS: 192 14:19:24 -371.487779 0.024011 BFGS: 193 14:19:25 -371.488334 0.019861 BFGS: 194 14:19:25 -371.488580 0.018274 BFGS: 195 14:19:25 -371.488947 0.015904 BFGS: 196 14:19:25 -371.489289 0.014333 BFGS: 197 14:19:26 -371.489498 0.014538 BFGS: 198 14:19:26 -371.489605 0.015664 BFGS: 199 14:19:26 -371.489701 0.016970 BFGS: 200 14:19:27 -371.489835 0.018333 BFGS: 201 14:19:27 -371.489976 0.018865 BFGS: 202 14:19:27 -371.490077 0.018124 BFGS: 203 14:19:28 -371.490141 0.016870 BFGS: 204 14:19:28 -371.490204 0.015536 BFGS: 205 14:19:28 -371.490287 0.014253 BFGS: 206 14:19:28 -371.490379 0.013619 BFGS: 207 14:19:29 -371.490458 0.013883 BFGS: 208 14:19:29 -371.490527 0.014552 BFGS: 209 14:19:29 -371.490602 0.015102 BFGS: 210 14:19:29 -371.490694 0.015061 BFGS: 211 14:19:30 -371.490794 0.014086 BFGS: 212 14:19:30 -371.490892 0.012885 BFGS: 213 14:19:30 -371.490987 0.010734 BFGS: 214 14:19:30 -371.491086 0.009518 BFGS: 215 14:19:31 -371.491183 0.009235 BFGS: 216 14:19:31 -371.491269 0.011111 BFGS: 217 14:19:31 -371.491351 0.012916 BFGS: 218 14:19:31 -371.491439 0.011055 BFGS: 219 14:19:32 -371.491540 0.010569 BFGS: 220 14:19:32 -371.491645 0.008924 BFGS: 221 14:19:32 -371.491745 0.010676 BFGS: 222 14:19:32 -371.491846 0.012843 BFGS: 223 14:19:33 -371.491960 0.011871 BFGS: 224 14:19:33 -371.492077 0.009083 BFGS: 225 14:19:33 -371.492171 0.008526 BFGS: 226 14:19:33 -371.492230 0.007465 BFGS: 227 14:19:34 -371.492270 0.005697 BFGS: 228 14:19:34 -371.492304 0.003754 BFGS: 229 14:19:34 -371.492331 0.004238 BFGS: 230 14:19:34 -371.492348 0.003859 BFGS: 231 14:19:35 -371.492357 0.002852 BFGS: 232 14:19:35 -371.492364 0.002814 BFGS: 233 14:19:35 -371.492371 0.002866 BFGS: 234 14:19:35 -371.492378 0.002989 BFGS: 235 14:19:36 -371.492384 0.003124 BFGS: 236 14:19:36 -371.492388 0.003211 BFGS: 237 14:19:36 -371.492393 0.003246 BFGS: 238 14:19:37 -371.492398 0.003227 BFGS: 239 14:19:37 -371.492404 0.003165 BFGS: 240 14:19:37 -371.492409 0.003097 BFGS: 241 14:19:37 -371.492414 0.003062 BFGS: 242 14:19:38 -371.492421 0.003110 BFGS: 243 14:19:38 -371.492431 0.003355 BFGS: 244 14:19:38 -371.492446 0.003920 BFGS: 245 14:19:39 -371.492468 0.005551 BFGS: 246 14:19:39 -371.492505 0.007194 BFGS: 247 14:19:39 -371.492587 0.011790 BFGS: 248 14:19:39 -371.492855 0.024670 BFGS: 249 14:19:40 -371.492102 0.042820 BFGS: 250 14:19:40 -371.493098 0.024884 BFGS: 251 14:19:40 -371.493285 0.024153 BFGS: 252 14:19:40 -371.494122 0.032244 BFGS: 253 14:19:40 -371.494659 0.015221 BFGS: 254 14:19:41 -371.494866 0.014335 BFGS: 255 14:19:41 -371.495270 0.015238 BFGS: 256 14:19:41 -371.495455 0.015337 BFGS: 257 14:19:41 -371.495703 0.015208 BFGS: 258 14:19:42 -371.495802 0.013150 BFGS: 259 14:19:42 -371.495964 0.008449 BFGS: 260 14:19:42 -371.496042 0.006977 BFGS: 261 14:19:42 -371.496092 0.007763 BFGS: 262 14:19:43 -371.496128 0.006154 BFGS: 263 14:19:43 -371.496163 0.004654 BFGS: 264 14:19:43 -371.496186 0.004447 BFGS: 265 14:19:43 -371.496200 0.004442 BFGS: 266 14:19:43 -371.496211 0.004067 BFGS: 267 14:19:44 -371.496222 0.002632 BFGS: 268 14:19:44 -371.496231 0.002411 BFGS: 269 14:19:44 -371.496236 0.002246 BFGS: 270 14:19:44 -371.496239 0.001788 BFGS: 271 14:19:45 -371.496241 0.001147 BFGS: 272 14:19:45 -371.496243 0.001110 BFGS: 273 14:19:45 -371.496245 0.001212 BFGS: 274 14:19:46 -371.496245 0.000828 BFGS: 275 14:19:46 -371.496246 0.000696 BFGS: 276 14:19:46 -371.496247 0.000704 BFGS: 277 14:19:46 -371.496247 0.000646 BFGS: 278 14:19:47 -371.496248 0.000454 BFGS: 279 14:19:47 -371.496248 0.000403 BFGS: 280 14:19:47 -371.496248 0.000591 BFGS: 281 14:19:48 -371.496248 0.000655 BFGS: 282 14:19:48 -371.496248 0.000442 BFGS: 283 14:19:48 -371.496249 0.000408 BFGS: 284 14:19:48 -371.496249 0.000445 BFGS: 285 14:19:49 -371.496249 0.000558 BFGS: 286 14:19:49 -371.496249 0.000466 BFGS: 287 14:19:49 -371.496249 0.000239 BFGS: 288 14:19:50 -371.496249 0.000120 BFGS: 289 14:19:50 -371.496249 0.000145 BFGS: 290 14:19:50 -371.496249 0.000122 BFGS: 291 14:19:51 -371.496249 0.000083 BFGS: 292 14:19:51 -371.496249 0.000089 BFGS: 293 14:19:51 -371.496249 0.000109 BFGS: 294 14:19:51 -371.496249 0.000098 BFGS: 295 14:19:52 -371.496249 0.000065 BFGS: 296 14:19:52 -371.496249 0.000055 BFGS: 297 14:19:52 -371.496249 0.000053 BFGS: 298 14:19:53 -371.496249 0.000051 BFGS: 299 14:19:53 -371.496249 0.000032 BFGS: 300 14:19:53 -371.496249 0.000026 BFGS: 301 14:19:53 -371.496249 0.000024 BFGS: 302 14:19:54 -371.496249 0.000016 BFGS: 303 14:19:54 -371.496249 0.000012 BFGS: 304 14:19:54 -371.496249 0.000008 BFGS: 305 14:19:55 -371.496249 0.000011 BFGS: 306 14:19:55 -371.496249 0.000008 BFGS: 307 14:19:55 -371.496249 0.000004 BFGS: 308 14:19:55 -371.496249 0.000003 BFGS: 309 14:19:56 -371.496249 0.000005 BFGS: 310 14:19:56 -371.496249 0.000004 BFGS: 311 14:19:56 -371.496249 0.000002 BFGS: 312 14:19:56 -371.496249 0.000001 BFGS: 313 14:19:57 -371.496249 0.000001 BFGS: 314 14:19:57 -371.496249 0.000001 BFGS: 315 14:19:57 -371.496249 0.000001 BFGS: 316 14:19:58 -371.496249 0.000001 BFGS: 317 14:19:58 -371.496249 0.000001 BFGS: 318 14:19:58 -371.496249 0.000001 BFGS: 319 14:19:58 -371.496249 0.000000 BFGS: 320 14:19:59 -371.496249 0.000000 BFGS: 321 14:19:59 -371.496249 0.000000 BFGS: 322 14:19:59 -371.496249 0.000000 BFGS: 323 14:20:00 -371.496249 0.000000 BFGS: 324 14:20:00 -371.496249 0.000000 BFGS: 325 14:20:00 -371.496249 0.000000 BFGS: 326 14:20:00 -371.496249 0.000000 BFGS: 327 14:20:01 -371.496249 0.000000 BFGS: 328 14:20:01 -371.496249 0.000000 BFGS: 329 14:20:01 -371.496249 0.000000 BFGS: 330 14:20:02 -371.496249 0.000000 BFGS: 331 14:20:02 -371.496249 0.000000 BFGS: 332 14:20:02 -371.496249 0.000000 BFGS: 333 14:20:02 -371.496249 0.000000 BFGS: 334 14:20:03 -371.496249 0.000000 BFGS: 335 14:20:03 -371.496249 0.000000 BFGS: 336 14:20:03 -371.496249 0.000000 BFGS: 337 14:20:03 -371.496249 0.000000 BFGS: 338 14:20:03 -371.496249 0.000000 BFGS: 339 14:20:04 -371.496249 0.000000 BFGS: 340 14:20:04 -371.496249 0.000000 BFGS: 341 14:20:04 -371.496249 0.000000 BFGS: 342 14:20:04 -371.496249 0.000000 BFGS: 343 14:20:05 -371.496249 0.000000 BFGS: 344 14:20:05 -371.496249 0.000000 BFGS: 345 14:20:05 -371.496249 0.000000 BFGS: 346 14:20:05 -371.496249 0.000000 BFGS: 347 14:20:06 -371.496249 0.000000 BFGS: 348 14:20:06 -371.496249 0.000000 BFGS: 349 14:20:06 -371.496249 0.000000 BFGS: 350 14:20:06 -371.496249 0.000000 BFGS: 351 14:20:07 -371.496249 0.000000 BFGS: 352 14:20:07 -371.496249 0.000000 BFGS: 353 14:20:07 -371.496249 0.000000 BFGS: 354 14:20:07 -371.496249 0.000000 BFGS: 355 14:20:08 -371.496249 0.000000 BFGS: 356 14:20:08 -371.496249 0.000000 BFGS: 357 14:20:08 -371.496249 0.000000 BFGS: 358 14:20:08 -371.496249 0.000000 BFGS: 359 14:20:08 -371.496249 0.000000 BFGS: 360 14:20:09 -371.496249 0.000000 BFGS: 361 14:20:09 -371.496249 0.000000 BFGS: 362 14:20:09 -371.496249 0.000000 BFGS: 363 14:20:09 -371.496249 0.000000 BFGS: 364 14:20:10 -371.496249 0.000000 BFGS: 365 14:20:10 -371.496249 0.000000 BFGS: 366 14:20:10 -371.496249 0.000000 BFGS: 367 14:20:10 -371.496249 0.000000 BFGS: 368 14:20:11 -371.496249 0.000000 BFGS: 369 14:20:11 -371.496249 0.000000 BFGS: 370 14:20:11 -371.496249 0.000000 BFGS: 371 14:20:11 -371.496249 0.000000 BFGS: 372 14:20:12 -371.496249 0.000000 BFGS: 373 14:20:12 -371.496249 0.000000 BFGS: 374 14:20:12 -371.496249 0.000000 BFGS: 375 14:20:12 -371.496249 0.000000 BFGS: 376 14:20:13 -371.496249 0.000000 BFGS: 377 14:20:13 -371.496249 0.000000 BFGS: 378 14:20:13 -371.496249 0.000000 BFGS: 379 14:20:13 -371.496249 0.000000 BFGS: 380 14:20:14 -371.496249 0.000000 BFGS: 381 14:20:14 -371.496249 0.000000 BFGS: 382 14:20:14 -371.496249 0.000000 BFGS: 383 14:20:14 -371.496249 0.000000 Minimization converged after 383 steps. Maximum force component: 8.265823634563834e-09 eV/Angstrom Maximum stress component: 4.377721209912171e-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. 0.10764662 0.98175054] [0.5 0.89235338 0.48175054] [0. 0.00336804 0.83351162] [0.5 0.99663196 0.33351162] [0. 0.40525183 0.59355989] [0.5 0.59474817 0.09355989] [0. 0.09924791 0.24178864] [0.5 0.90075209 0.74178864] [0. 0.69802235 0.98940136] [0.5 0.30197765 0.48940136] [0. 0.59351876 0.22595679] [0.5 0.40648124 0.72595679] [0. 0.49705779 0.99306157] [0.5 0.50294221 0.49306157] [0. 0.59148933 0.40347047] [0.5 0.40851067 0.90347047] [0. 0.70993737 0.68226117] [0.5 0.29006263 0.18226117] [0. 0.39105839 0.84553226] [0.5 0.60894161 0.34553226] [0. 0.23939585 0.4079812 ] [0.5 0.76060415 0.9079812 ] [0. 0.80215499 0.83940325] [0.5 0.19784501 0.33940325] [0. 0.79058869 0.14581139] [0.5 0.20941131 0.64581139] [0. 0.09918358 0.67868888] [0.5 0.90081642 0.17868888] [0. 0.90633893 0.42560968] [0.5 0.09366107 0.92560968] [0. 0.90648928 0.60304604] [0.5 0.09351072 0.10304604] [0. 0.40173754 0.14910922] [0.5 0.59826246 0.64910922] [0.22432743 0.08143507 0.39887979] [0.27567257 0.91856493 0.89887979] [0.72432743 0.91856493 0.89887979] [0.77567257 0.08143507 0.39887979] [0.20229233 0.28114229 0.27717861] [0.29770767 0.71885771 0.77717861] [0.70229233 0.71885771 0.77717861] [0.79770767 0.28114229 0.27717861] [0.19754448 0.51800306 0.73318591] [0.30245552 0.48199694 0.23318591] [0.69754448 0.48199694 0.23318591] [0.80245552 0.51800306 0.73318591] [0.21605282 0.41329742 0.43269123] [0.28394718 0.58670258 0.93269123] [0.71605282 0.58670258 0.93269123] [0.78394718 0.41329742 0.43269123] [0.19913262 0.29158328 0.72657872] [0.30086738 0.70841672 0.22657872] [0.69913262 0.70841672 0.22657872] [0.80086738 0.29158328 0.72657872] [0.19292333 0.59057078 0.55124889] [0.30707667 0.40942922 0.05124889] [0.69292333 0.40942922 0.05124889] [0.80707667 0.59057078 0.55124889] [0.1951515 0.22147118 0.54968453] [0.3048485 0.77852882 0.04968453] [0.6951515 0.77852882 0.04968453] [0.8048485 0.22147118 0.54968453] [0.19658109 0.98173932 0.09580322] [0.30341891 0.01826068 0.59580322] [0.69658109 0.01826068 0.59580322] [0.80341891 0.98173932 0.09580322] [0.25073835 0.25023432 0.9144249 ] [0.24926165 0.74976568 0.4144249 ] [0.75073835 0.74976568 0.4144249 ] [0.74926165 0.25023432 0.9144249 ] [0.19049756 0.91047806 0.27752698] [0.30950244 0.08952194 0.77752698] [0.69049756 0.08952194 0.77752698] [0.80950244 0.91047806 0.27752698] [0.19605305 0.20761207 0.10300033] [0.30394695 0.79238793 0.60300033] [0.69605305 0.79238793 0.60300033] [0.80394695 0.20761207 0.10300033] [0. 0.74031696 0.51530199] [0.5 0.25968304 0.01530199] [0. 0.89977336 0.98620111] [0.5 0.10022664 0.48620111] [0. 0.07365978 0.51451435] [0.5 0.92634022 0.01451435] [0. 0.19585248 0.82850716] [0.5 0.80414752 0.32850716] [0. 0.75878919 0.31345013] [0.5 0.24121081 0.81345013] [0. 0.59926649 0.84356351] [0.5 0.40073351 0.34356351] [0. 0.42476042 0.31323457] [0.5 0.57523958 0.81323457] [0. 0.3039958 0.99981605] [0.5 0.6960042 0.49981605] [0.19063212 0.90515415 0.73220764] [0.30936788 0.09484585 0.23220764] [0.69063212 0.09484585 0.23220764] [0.80936788 0.90515415 0.73220764] [0.18984696 0.59498616 0.09647283] [0.31015304 0.40501384 0.59647283] [0.68984696 0.40501384 0.59647283] [0.81015304 0.59498616 0.09647283]] cellpar = Cell([8.264698505328207, 13.04802747026002, 15.517594510216638]) forces = [[ 4.07481097e-31 -2.97027909e-09 -4.49317688e-09] [-4.07481097e-31 2.97027909e-09 -4.49317688e-09] [ 0.00000000e+00 -1.33273576e-09 -1.21714897e-09] [ 0.00000000e+00 1.33273576e-09 -1.21714897e-09] [-1.52805411e-30 -8.26582363e-09 4.26754583e-09] [ 0.00000000e+00 8.26582363e-09 4.26754583e-09] [-1.01870274e-31 -3.63240057e-09 3.58299839e-09] [ 0.00000000e+00 3.63240057e-09 3.58299839e-09] [ 0.00000000e+00 -9.49273802e-11 1.12266829e-09] [ 0.00000000e+00 9.49273802e-11 1.12266829e-09] [ 0.00000000e+00 -2.94652666e-09 1.34056985e-09] [ 0.00000000e+00 2.94652666e-09 1.34056985e-09] [ 0.00000000e+00 8.67972188e-10 2.32533811e-09] [-4.07481097e-31 -8.67972188e-10 2.32533811e-09] [-2.03740548e-31 4.89248552e-10 -3.94787032e-09] [ 0.00000000e+00 -4.89248552e-10 -3.94787032e-09] [-7.64027056e-31 2.15227860e-10 -2.27302067e-09] [ 0.00000000e+00 -2.15227860e-10 -2.27302067e-09] [-7.64027056e-32 -7.56817428e-10 3.64595538e-09] [ 0.00000000e+00 7.56817428e-10 3.64595538e-09] [ 0.00000000e+00 1.90535490e-10 4.10382642e-09] [ 0.00000000e+00 -1.90535490e-10 4.10382642e-09] [ 2.03740548e-31 -1.67767683e-09 -1.61671334e-10] [ 0.00000000e+00 1.67767683e-09 -1.61671334e-10] [ 0.00000000e+00 1.91146053e-09 -5.75058199e-10] [ 0.00000000e+00 -1.91146053e-09 -5.75058199e-10] [ 0.00000000e+00 -9.90189342e-10 -2.13249927e-09] [ 5.09351371e-32 9.90189342e-10 -2.13249927e-09] [ 0.00000000e+00 3.34239112e-09 -3.84596755e-09] [ 0.00000000e+00 -3.34239112e-09 -3.84596755e-09] [ 0.00000000e+00 -1.95151277e-09 -1.24217165e-09] [ 0.00000000e+00 1.95151277e-09 -1.24217165e-09] [ 0.00000000e+00 -1.97521110e-09 -1.63307755e-09] [ 0.00000000e+00 1.97521110e-09 -1.63307755e-09] [ 4.03516227e-09 -2.07696504e-09 2.04549801e-09] [-4.03516227e-09 2.07696504e-09 2.04549801e-09] [ 4.03516227e-09 2.07696504e-09 2.04549801e-09] [-4.03516227e-09 -2.07696504e-09 2.04549801e-09] [-2.86556110e-09 -2.66471266e-09 -4.53695163e-11] [ 2.86556110e-09 2.66471266e-09 -4.53695163e-11] [-2.86556110e-09 2.66471266e-09 -4.53695163e-11] [ 2.86556110e-09 -2.66471266e-09 -4.53695163e-11] [-3.22492111e-09 1.25614738e-09 -5.17999046e-10] [ 3.22492111e-09 -1.25614738e-09 -5.17999046e-10] [-3.22492111e-09 -1.25614738e-09 -5.17999046e-10] [ 3.22492111e-09 1.25614738e-09 -5.17999046e-10] [-2.61168880e-10 -2.98416997e-09 1.12020586e-09] [ 2.61168880e-10 2.98416997e-09 1.12020586e-09] [-2.61168880e-10 2.98416997e-09 1.12020586e-09] [ 2.61168880e-10 -2.98416997e-09 1.12020586e-09] [ 4.78166451e-09 -6.68506631e-10 3.30646926e-09] [-4.78166451e-09 6.68506631e-10 3.30646926e-09] [ 4.78166451e-09 6.68506631e-10 3.30646926e-09] [-4.78166451e-09 -6.68506631e-10 3.30646926e-09] [-4.40376272e-09 -2.96202742e-09 -2.98334369e-09] [ 4.40376272e-09 2.96202742e-09 -2.98334369e-09] [-4.40376272e-09 2.96202742e-09 -2.98334369e-09] [ 4.40376272e-09 -2.96202742e-09 -2.98334369e-09] [-1.51497456e-10 -2.93680716e-09 1.83728090e-09] [ 1.51497456e-10 2.93680716e-09 1.83728090e-09] [-1.51497456e-10 2.93680716e-09 1.83728090e-09] [ 1.51497456e-10 -2.93680716e-09 1.83728090e-09] [ 1.85164565e-09 2.51286037e-09 -8.30597376e-10] [-1.85164565e-09 -2.51286037e-09 -8.30597376e-10] [ 1.85164565e-09 -2.51286037e-09 -8.30597376e-10] [-1.85164565e-09 2.51286037e-09 -8.30597376e-10] [-7.16981059e-10 -2.50962769e-09 -2.49708936e-10] [ 7.16981059e-10 2.50962769e-09 -2.49708936e-10] [-7.16981059e-10 2.50962769e-09 -2.49708936e-10] [ 7.16981059e-10 -2.50962769e-09 -2.49708936e-10] [ 1.69291446e-09 -5.49036422e-10 -2.94218810e-09] [-1.69291446e-09 5.49036422e-10 -2.94218810e-09] [ 1.69291446e-09 5.49036422e-10 -2.94218810e-09] [-1.69291446e-09 -5.49036422e-10 -2.94218810e-09] [-2.17779014e-09 1.71898233e-09 -6.75452194e-10] [ 2.17779014e-09 -1.71898233e-09 -6.75452194e-10] [-2.17779014e-09 -1.71898233e-09 -6.75452194e-10] [ 2.17779014e-09 1.71898233e-09 -6.75452194e-10] [ 0.00000000e+00 1.88479150e-09 -5.09595785e-09] [ 0.00000000e+00 -1.88479150e-09 -5.09595785e-09] [-7.13091919e-31 -4.36400567e-09 6.37620248e-09] [ 0.00000000e+00 4.36400567e-09 6.37620248e-09] [ 0.00000000e+00 8.86093889e-11 -7.08845316e-10] [ 0.00000000e+00 -8.86093889e-11 -7.08845316e-10] [ 0.00000000e+00 -6.55233336e-10 -1.73265100e-09] [ 0.00000000e+00 6.55233336e-10 -1.73265100e-09] [ 0.00000000e+00 3.75571786e-10 -1.58017885e-10] [ 0.00000000e+00 -3.75571786e-10 -1.58017885e-10] [ 0.00000000e+00 1.13306907e-11 1.29246667e-09] [ 0.00000000e+00 -1.13306907e-11 1.29246667e-09] [ 2.03740548e-31 -3.50239852e-09 1.86213087e-09] [-4.07481097e-31 3.50239852e-09 1.86213087e-09] [ 0.00000000e+00 -3.86163714e-10 -1.99554563e-09] [ 0.00000000e+00 3.86163714e-10 -1.99554563e-09] [ 2.94830823e-10 -3.49216384e-10 -1.18299201e-09] [-2.94830823e-10 3.49216384e-10 -1.18299201e-09] [ 2.94830823e-10 3.49216384e-10 -1.18299201e-09] [-2.94830823e-10 -3.49216384e-10 -1.18299201e-09] [-3.34252903e-10 -1.01104335e-09 1.76468571e-09] [ 3.34252903e-10 1.01104335e-09 1.76468571e-09] [-3.34252903e-10 1.01104335e-09 1.76468571e-09] [ 3.34252903e-10 -1.01104335e-09 1.76468571e-09]] stress = [-6.70332012e-12 -4.37772121e-11 -3.33168992e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.64212008800569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0