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_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== 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 13:43:11 -423.787239 0.5827 BFGS: 1 13:43:11 -423.897925 0.4940 BFGS: 2 13:43:11 -424.290130 0.3648 BFGS: 3 13:43:12 -424.348069 0.3519 BFGS: 4 13:43:13 -424.415707 0.3446 BFGS: 5 13:43:14 -424.509880 0.3456 BFGS: 6 13:43:14 -424.577159 0.3483 BFGS: 7 13:43:15 -424.623396 0.3489 BFGS: 8 13:43:15 -424.662573 0.3450 BFGS: 9 13:43:16 -424.709669 0.3343 BFGS: 10 13:43:17 -424.751994 0.3195 BFGS: 11 13:43:18 -424.784940 0.3040 BFGS: 12 13:43:19 -424.808375 0.2916 BFGS: 13 13:43:20 -424.831801 0.2803 BFGS: 14 13:43:20 -424.856960 0.2687 BFGS: 15 13:43:21 -424.878660 0.2579 BFGS: 16 13:43:21 -424.896231 0.2469 BFGS: 17 13:43:22 -424.909966 0.2361 BFGS: 18 13:43:22 -424.925330 0.2224 BFGS: 19 13:43:22 -424.941191 0.2079 BFGS: 20 13:43:23 -424.957019 0.1929 BFGS: 21 13:43:23 -424.972038 0.1779 BFGS: 22 13:43:23 -424.985737 0.1630 BFGS: 23 13:43:24 -424.998027 0.1484 BFGS: 24 13:43:24 -425.009126 0.1341 BFGS: 25 13:43:24 -425.019352 0.1281 BFGS: 26 13:43:24 -425.028954 0.1267 BFGS: 27 13:43:24 -425.038079 0.1152 BFGS: 28 13:43:24 -425.046776 0.1110 BFGS: 29 13:43:25 -425.055029 0.1062 BFGS: 30 13:43:25 -425.062859 0.0950 BFGS: 31 13:43:25 -425.069107 0.0834 BFGS: 32 13:43:25 -425.074719 0.0743 BFGS: 33 13:43:25 -425.079633 0.0810 BFGS: 34 13:43:26 -425.082889 0.0629 BFGS: 35 13:43:26 -425.085468 0.0597 BFGS: 36 13:43:26 -425.087528 0.0641 BFGS: 37 13:43:26 -425.089325 0.0569 BFGS: 38 13:43:26 -425.091006 0.0507 BFGS: 39 13:43:26 -425.092577 0.0516 BFGS: 40 13:43:27 -425.093838 0.0512 BFGS: 41 13:43:27 -425.094791 0.0504 BFGS: 42 13:43:27 -425.095671 0.0499 BFGS: 43 13:43:27 -425.096662 0.0503 BFGS: 44 13:43:27 -425.097671 0.0518 BFGS: 45 13:43:27 -425.098532 0.0539 BFGS: 46 13:43:28 -425.099280 0.0558 BFGS: 47 13:43:28 -425.100088 0.0570 BFGS: 48 13:43:28 -425.100992 0.0572 BFGS: 49 13:43:28 -425.101854 0.0564 BFGS: 50 13:43:28 -425.102643 0.0551 BFGS: 51 13:43:29 -425.103516 0.0539 BFGS: 52 13:43:29 -425.104604 0.0533 BFGS: 53 13:43:30 -425.105758 0.0538 BFGS: 54 13:43:30 -425.106736 0.0551 BFGS: 55 13:43:30 -425.107581 0.0564 BFGS: 56 13:43:31 -425.108571 0.0573 BFGS: 57 13:43:31 -425.109854 0.0570 BFGS: 58 13:43:32 -425.111261 0.0584 BFGS: 59 13:43:32 -425.112666 0.0711 BFGS: 60 13:43:32 -425.114275 0.0639 BFGS: 61 13:43:33 -425.116191 0.0446 BFGS: 62 13:43:33 -425.118259 0.0448 BFGS: 63 13:43:33 -425.120354 0.0434 BFGS: 64 13:43:33 -425.122346 0.0500 BFGS: 65 13:43:33 -425.124189 0.0539 BFGS: 66 13:43:33 -425.125903 0.0550 BFGS: 67 13:43:33 -425.127528 0.0528 BFGS: 68 13:43:34 -425.129088 0.0456 BFGS: 69 13:43:34 -425.130590 0.0357 BFGS: 70 13:43:34 -425.132021 0.0288 BFGS: 71 13:43:34 -425.133362 0.0265 BFGS: 72 13:43:34 -425.134609 0.0283 BFGS: 73 13:43:34 -425.135827 0.0413 BFGS: 74 13:43:35 -425.136851 0.0425 BFGS: 75 13:43:35 -425.138325 0.0318 BFGS: 76 13:43:35 -425.139441 0.0296 BFGS: 77 13:43:35 -425.140448 0.0311 BFGS: 78 13:43:35 -425.141357 0.0426 BFGS: 79 13:43:35 -425.142237 0.0445 BFGS: 80 13:43:35 -425.143038 0.0349 BFGS: 81 13:43:36 -425.143822 0.0196 BFGS: 82 13:43:36 -425.144331 0.0179 BFGS: 83 13:43:36 -425.144819 0.0206 BFGS: 84 13:43:36 -425.145247 0.0172 BFGS: 85 13:43:36 -425.145756 0.0175 BFGS: 86 13:43:36 -425.146249 0.0150 BFGS: 87 13:43:37 -425.146610 0.0140 BFGS: 88 13:43:37 -425.146836 0.0130 BFGS: 89 13:43:37 -425.147035 0.0110 BFGS: 90 13:43:37 -425.147266 0.0096 BFGS: 91 13:43:37 -425.147480 0.0104 BFGS: 92 13:43:37 -425.147617 0.0108 BFGS: 93 13:43:38 -425.147704 0.0101 BFGS: 94 13:43:38 -425.147791 0.0085 BFGS: 95 13:43:38 -425.147889 0.0061 BFGS: 96 13:43:38 -425.147962 0.0067 BFGS: 97 13:43:38 -425.148002 0.0060 BFGS: 98 13:43:38 -425.148033 0.0059 BFGS: 99 13:43:39 -425.148074 0.0052 BFGS: 100 13:43:39 -425.148117 0.0046 BFGS: 101 13:43:39 -425.148146 0.0046 BFGS: 102 13:43:39 -425.148159 0.0039 BFGS: 103 13:43:39 -425.148171 0.0038 BFGS: 104 13:43:40 -425.148187 0.0036 BFGS: 105 13:43:40 -425.148206 0.0037 BFGS: 106 13:43:40 -425.148220 0.0034 BFGS: 107 13:43:41 -425.148228 0.0034 BFGS: 108 13:43:41 -425.148234 0.0034 BFGS: 109 13:43:41 -425.148242 0.0034 BFGS: 110 13:43:41 -425.148248 0.0033 BFGS: 111 13:43:42 -425.148252 0.0033 BFGS: 112 13:43:42 -425.148254 0.0032 BFGS: 113 13:43:42 -425.148256 0.0032 BFGS: 114 13:43:42 -425.148259 0.0031 BFGS: 115 13:43:42 -425.148262 0.0031 BFGS: 116 13:43:43 -425.148264 0.0031 BFGS: 117 13:43:43 -425.148266 0.0031 BFGS: 118 13:43:43 -425.148269 0.0030 BFGS: 119 13:43:43 -425.148274 0.0029 BFGS: 120 13:43:43 -425.148279 0.0027 BFGS: 121 13:43:44 -425.148284 0.0028 BFGS: 122 13:43:44 -425.148290 0.0024 BFGS: 123 13:43:44 -425.148298 0.0026 BFGS: 124 13:43:44 -425.148309 0.0029 BFGS: 125 13:43:44 -425.148318 0.0026 BFGS: 126 13:43:45 -425.148322 0.0020 BFGS: 127 13:43:45 -425.148325 0.0018 BFGS: 128 13:43:45 -425.148329 0.0015 BFGS: 129 13:43:45 -425.148332 0.0016 BFGS: 130 13:43:45 -425.148335 0.0014 BFGS: 131 13:43:46 -425.148336 0.0015 BFGS: 132 13:43:46 -425.148337 0.0013 BFGS: 133 13:43:46 -425.148338 0.0015 BFGS: 134 13:43:46 -425.148340 0.0016 BFGS: 135 13:43:46 -425.148341 0.0014 BFGS: 136 13:43:47 -425.148342 0.0012 BFGS: 137 13:43:47 -425.148343 0.0006 BFGS: 138 13:43:47 -425.148343 0.0010 BFGS: 139 13:43:47 -425.148344 0.0011 BFGS: 140 13:43:47 -425.148344 0.0010 BFGS: 141 13:43:48 -425.148345 0.0009 BFGS: 142 13:43:48 -425.148345 0.0007 BFGS: 143 13:43:48 -425.148346 0.0010 BFGS: 144 13:43:48 -425.148347 0.0009 BFGS: 145 13:43:49 -425.148347 0.0007 BFGS: 146 13:43:49 -425.148347 0.0005 BFGS: 147 13:43:49 -425.148347 0.0005 BFGS: 148 13:43:49 -425.148348 0.0004 BFGS: 149 13:43:50 -425.148348 0.0004 BFGS: 150 13:43:50 -425.148348 0.0004 BFGS: 151 13:43:50 -425.148348 0.0003 BFGS: 152 13:43:51 -425.148348 0.0003 BFGS: 153 13:43:51 -425.148348 0.0003 BFGS: 154 13:43:51 -425.148348 0.0003 BFGS: 155 13:43:51 -425.148348 0.0002 BFGS: 156 13:43:52 -425.148348 0.0003 BFGS: 157 13:43:52 -425.148348 0.0003 BFGS: 158 13:43:52 -425.148349 0.0002 BFGS: 159 13:43:52 -425.148349 0.0002 BFGS: 160 13:43:53 -425.148349 0.0002 BFGS: 161 13:43:53 -425.148349 0.0001 BFGS: 162 13:43:53 -425.148349 0.0001 BFGS: 163 13:43:53 -425.148349 0.0001 BFGS: 164 13:43:53 -425.148349 0.0001 BFGS: 165 13:43:53 -425.148349 0.0001 BFGS: 166 13:43:53 -425.148349 0.0001 BFGS: 167 13:43:53 -425.148349 0.0001 BFGS: 168 13:43:53 -425.148349 0.0001 BFGS: 169 13:43:53 -425.148349 0.0001 BFGS: 170 13:43:53 -425.148349 0.0000 BFGS: 171 13:43:54 -425.148349 0.0000 BFGS: 172 13:43:54 -425.148349 0.0000 BFGS: 173 13:43:54 -425.148349 0.0000 BFGS: 174 13:43:54 -425.148349 0.0000 BFGS: 175 13:43:54 -425.148349 0.0000 BFGS: 176 13:43:54 -425.148349 0.0000 BFGS: 177 13:43:54 -425.148349 0.0000 BFGS: 178 13:43:54 -425.148349 0.0000 BFGS: 179 13:43:54 -425.148349 0.0000 BFGS: 180 13:43:54 -425.148349 0.0000 BFGS: 181 13:43:55 -425.148349 0.0000 BFGS: 182 13:43:55 -425.148349 0.0000 BFGS: 183 13:43:55 -425.148349 0.0000 BFGS: 184 13:43:55 -425.148349 0.0000 BFGS: 185 13:43:55 -425.148349 0.0000 BFGS: 186 13:43:55 -425.148349 0.0000 BFGS: 187 13:43:55 -425.148349 0.0000 BFGS: 188 13:43:56 -425.148349 0.0000 BFGS: 189 13:43:56 -425.148349 0.0000 BFGS: 190 13:43:56 -425.148349 0.0000 BFGS: 191 13:43:56 -425.148349 0.0000 BFGS: 192 13:43:56 -425.148349 0.0000 BFGS: 193 13:43:56 -425.148349 0.0000 BFGS: 194 13:43:56 -425.148349 0.0000 BFGS: 195 13:43:56 -425.148349 0.0000 BFGS: 196 13:43:57 -425.148349 0.0000 BFGS: 197 13:43:57 -425.148349 0.0000 BFGS: 198 13:43:57 -425.148349 0.0000 BFGS: 199 13:43:57 -425.148349 0.0000 BFGS: 200 13:43:57 -425.148349 0.0000 BFGS: 201 13:43:57 -425.148349 0.0000 BFGS: 202 13:43:57 -425.148349 0.0000 BFGS: 203 13:43:57 -425.148349 0.0000 BFGS: 204 13:43:58 -425.148349 0.0000 BFGS: 205 13:43:58 -425.148349 0.0000 BFGS: 206 13:43:58 -425.148349 0.0000 BFGS: 207 13:43:58 -425.148349 0.0000 BFGS: 208 13:43:58 -425.148349 0.0000 BFGS: 209 13:43:58 -425.148349 0.0000 BFGS: 210 13:43:58 -425.148349 0.0000 BFGS: 211 13:43:58 -425.148349 0.0000 BFGS: 212 13:43:59 -425.148349 0.0000 BFGS: 213 13:43:59 -425.148349 0.0000 BFGS: 214 13:43:59 -425.148349 0.0000 BFGS: 215 13:43:59 -425.148349 0.0000 BFGS: 216 13:43:59 -425.148349 0.0000 BFGS: 217 13:43:59 -425.148349 0.0000 BFGS: 218 13:43:59 -425.148349 0.0000 BFGS: 219 13:43:59 -425.148349 0.0000 BFGS: 220 13:43:59 -425.148349 0.0000 BFGS: 221 13:43:59 -425.148349 0.0000 BFGS: 222 13:44:00 -425.148349 0.0000 BFGS: 223 13:44:00 -425.148349 0.0000 BFGS: 224 13:44:00 -425.148349 0.0000 BFGS: 225 13:44:00 -425.148349 0.0000 BFGS: 226 13:44:00 -425.148349 0.0000 BFGS: 227 13:44:00 -425.148349 0.0000 BFGS: 228 13:44:00 -425.148349 0.0000 BFGS: 229 13:44:00 -425.148349 0.0000 BFGS: 230 13:44:00 -425.148349 0.0000 BFGS: 231 13:44:00 -425.148349 0.0000 BFGS: 232 13:44:00 -425.148349 0.0000 BFGS: 233 13:44:01 -425.148349 0.0000 BFGS: 234 13:44:01 -425.148349 0.0000 BFGS: 235 13:44:01 -425.148349 0.0000 BFGS: 236 13:44:01 -425.148349 0.0000 BFGS: 237 13:44:01 -425.148349 0.0000 BFGS: 238 13:44:02 -425.148349 0.0000 BFGS: 239 13:44:02 -425.148349 0.0000 BFGS: 240 13:44:02 -425.148349 0.0000 BFGS: 241 13:44:02 -425.148349 0.0000 BFGS: 242 13:44:02 -425.148349 0.0000 BFGS: 243 13:44:02 -425.148349 0.0000 BFGS: 244 13:44:02 -425.148349 0.0000 BFGS: 245 13:44:02 -425.148349 0.0000 BFGS: 246 13:44:03 -425.148349 0.0000 BFGS: 247 13:44:03 -425.148349 0.0000 BFGS: 248 13:44:03 -425.148349 0.0000 BFGS: 249 13:44:03 -425.148349 0.0000 BFGS: 250 13:44:03 -425.148349 0.0000 BFGS: 251 13:44:03 -425.148349 0.0000 BFGS: 252 13:44:03 -425.148349 0.0000 BFGS: 253 13:44:04 -425.148349 0.0000 BFGS: 254 13:44:04 -425.148349 0.0000 BFGS: 255 13:44:04 -425.148349 0.0000 BFGS: 256 13:44:04 -425.148349 0.0000 BFGS: 257 13:44:04 -425.148349 0.0000 BFGS: 258 13:44:04 -425.148349 0.0000 BFGS: 259 13:44:04 -425.148349 0.0000 BFGS: 260 13:44:05 -425.148349 0.0000 BFGS: 261 13:44:05 -425.148349 0.0000 BFGS: 262 13:44:05 -425.148349 0.0000 BFGS: 263 13:44:05 -425.148349 0.0000 BFGS: 264 13:44:05 -425.148349 0.0000 BFGS: 265 13:44:05 -425.148349 0.0000 BFGS: 266 13:44:05 -425.148349 0.0000 BFGS: 267 13:44:05 -425.148349 0.0000 BFGS: 268 13:44:06 -425.148349 0.0000 BFGS: 269 13:44:06 -425.148349 0.0000 BFGS: 270 13:44:06 -425.148349 0.0000 BFGS: 271 13:44:06 -425.148349 0.0000 BFGS: 272 13:44:06 -425.148349 0.0000 BFGS: 273 13:44:06 -425.148349 0.0000 BFGS: 274 13:44:06 -425.148349 0.0000 BFGS: 275 13:44:06 -425.148349 0.0000 BFGS: 276 13:44:07 -425.148349 0.0000 BFGS: 277 13:44:07 -425.148349 0.0000 BFGS: 278 13:44:07 -425.148349 0.0000 BFGS: 279 13:44:07 -425.148349 0.0000 BFGS: 280 13:44:07 -425.148349 0.0000 BFGS: 281 13:44:07 -425.148349 0.0000 BFGS: 282 13:44:07 -425.148349 0.0000 BFGS: 283 13:44:07 -425.148349 0.0000 BFGS: 284 13:44:07 -425.148349 0.0000 BFGS: 285 13:44:08 -425.148349 0.0000 BFGS: 286 13:44:08 -425.148349 0.0000 BFGS: 287 13:44:08 -425.148349 0.0000 BFGS: 288 13:44:08 -425.148349 0.0000 BFGS: 289 13:44:08 -425.148349 0.0000 BFGS: 290 13:44:08 -425.148349 0.0000 BFGS: 291 13:44:08 -425.148349 0.0000 BFGS: 292 13:44:08 -425.148349 0.0000 BFGS: 293 13:44:08 -425.148349 0.0000 BFGS: 294 13:44:09 -425.148349 0.0000 BFGS: 295 13:44:09 -425.148349 0.0000 BFGS: 296 13:44:09 -425.148349 0.0000 BFGS: 297 13:44:09 -425.148349 0.0000 BFGS: 298 13:44:09 -425.148349 0.0000 BFGS: 299 13:44:09 -425.148349 0.0000 BFGS: 300 13:44:09 -425.148349 0.0000 BFGS: 301 13:44:09 -425.148349 0.0000 BFGS: 302 13:44:09 -425.148349 0.0000 BFGS: 303 13:44:09 -425.148349 0.0000 BFGS: 304 13:44:09 -425.148349 0.0000 BFGS: 305 13:44:10 -425.148349 0.0000 BFGS: 306 13:44:10 -425.148349 0.0000 BFGS: 307 13:44:10 -425.148349 0.0000 BFGS: 308 13:44:10 -425.148349 0.0000 BFGS: 309 13:44:10 -425.148349 0.0000 BFGS: 310 13:44:10 -425.148349 0.0000 BFGS: 311 13:44:10 -425.148349 0.0000 BFGS: 312 13:44:10 -425.148349 0.0000 BFGS: 313 13:44:10 -425.148349 0.0000 BFGS: 314 13:44:11 -425.148349 0.0000 BFGS: 315 13:44:11 -425.148349 0.0000 BFGS: 316 13:44:11 -425.148349 0.0000 BFGS: 317 13:44:11 -425.148349 0.0000 BFGS: 318 13:44:11 -425.148349 0.0000 BFGS: 319 13:44:11 -425.148349 0.0000 BFGS: 320 13:44:11 -425.148349 0.0000 BFGS: 321 13:44:12 -425.148349 0.0000 BFGS: 322 13:44:12 -425.148349 0.0000 BFGS: 323 13:44:12 -425.148349 0.0000 BFGS: 324 13:44:12 -425.148349 0.0000 BFGS: 325 13:44:12 -425.148349 0.0000 BFGS: 326 13:44:12 -425.148349 0.0000 BFGS: 327 13:44:12 -425.148349 0.0000 BFGS: 328 13:44:13 -425.148349 0.0000 BFGS: 329 13:44:13 -425.148349 0.0000 BFGS: 330 13:44:13 -425.148349 0.0000 BFGS: 331 13:44:13 -425.148349 0.0000 BFGS: 332 13:44:13 -425.148349 0.0000 BFGS: 333 13:44:13 -425.148349 0.0000 BFGS: 334 13:44:13 -425.148349 0.0000 BFGS: 335 13:44:13 -425.148349 0.0000 BFGS: 336 13:44:14 -425.148349 0.0000 BFGS: 337 13:44:14 -425.148349 0.0000 BFGS: 338 13:44:14 -425.148349 0.0000 BFGS: 339 13:44:14 -425.148349 0.0000 BFGS: 340 13:44:14 -425.148349 0.0000 BFGS: 341 13:44:14 -425.148349 0.0000 BFGS: 342 13:44:14 -425.148349 0.0000 BFGS: 343 13:44:15 -425.148349 0.0000 BFGS: 344 13:44:15 -425.148349 0.0000 BFGS: 345 13:44:15 -425.148349 0.0000 BFGS: 346 13:44:15 -425.148349 0.0000 BFGS: 347 13:44:15 -425.148349 0.0000 BFGS: 348 13:44:15 -425.148349 0.0000 BFGS: 349 13:44:16 -425.148349 0.0000 Minimization converged after 349 steps. Maximum force component: 9.392794365209456e-09 eV/Angstrom Maximum stress component: 2.6566734525304732e-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. 0.10229859 0.98067378] [0.5 0.89770141 0.48067378] [0. 0.00565278 0.82509056] [0.5 0.99434722 0.32509056] [0. 0.40597189 0.5967724 ] [0.5 0.59402811 0.0967724 ] [0. 0.09402811 0.23194525] [0.5 0.90597189 0.73194525] [0. 0.69856905 0.99203431] [0.5 0.30143095 0.49203431] [0. 0.59264241 0.21389524] [0.5 0.40735759 0.71389524] [0. 0.49434722 0.00362709] [0.5 0.50565278 0.50362709] [0. 0.59088971 0.39560158] [0.5 0.40911029 0.89560158] [0. 0.68731759 0.67905526] [0.5 0.31268241 0.17905526] [0. 0.39770141 0.84804387] [0.5 0.60229859 0.34804387] [0. 0.25 0.41435882] [0.5 0.75 0.91435882] [0. 0.80143095 0.83668334] [0.5 0.19856905 0.33668334] [0. 0.81268241 0.14966239] [0.5 0.18731759 0.64966239] [0. 0.12362987 0.67503019] [0.5 0.87637013 0.17503019] [0. 0.90911029 0.43311606] [0.5 0.09088971 0.93311606] [0. 0.90735759 0.61482241] [0.5 0.09264241 0.11482241] [0. 0.37637013 0.15368746] [0.5 0.62362987 0.65368746] [0.22433768 0.08136365 0.40285844] [0.27566232 0.91863635 0.90285844] [0.72433768 0.91863635 0.90285844] [0.77566232 0.08136365 0.40285844] [0.20747982 0.27593351 0.27782532] [0.29252018 0.72406649 0.77782532] [0.70747982 0.72406649 0.77782532] [0.79252018 0.27593351 0.27782532] [0.20965157 0.5170301 0.73628058] [0.29034843 0.4829699 0.23628058] [0.70965157 0.4829699 0.23628058] [0.79034843 0.5170301 0.73628058] [0.22433768 0.41863635 0.42585921] [0.27566232 0.58136365 0.92585921] [0.72433768 0.58136365 0.92585921] [0.77566232 0.41863635 0.42585921] [0.212514 0.29458862 0.72994211] [0.287486 0.70541138 0.22994211] [0.712514 0.70541138 0.22994211] [0.787486 0.29458862 0.72994211] [0.19890391 0.58938008 0.54933627] [0.30109609 0.41061992 0.04933627] [0.69890391 0.41061992 0.04933627] [0.80109609 0.58938008 0.54933627] [0.20747982 0.22406649 0.55089233] [0.29252018 0.77593351 0.05089233] [0.70747982 0.77593351 0.05089233] [0.79252018 0.22406649 0.55089233] [0.20965157 0.9829699 0.09243706] [0.29034843 0.0170301 0.59243706] [0.70965157 0.0170301 0.59243706] [0.79034843 0.9829699 0.09243706] [0.25160713 0.25 0.91435882] [0.24839287 0.75 0.41435882] [0.75160713 0.75 0.41435882] [0.74839287 0.25 0.91435882] [0.19890391 0.91061992 0.27938138] [0.30109609 0.08938008 0.77938138] [0.69890391 0.08938008 0.77938138] [0.80109609 0.91061992 0.27938138] [0.212514 0.20541138 0.09877554] [0.287486 0.79458862 0.59877554] [0.712514 0.79458862 0.59877554] [0.787486 0.20541138 0.09877554] [0. 0.73607402 0.51631725] [0.5 0.26392598 0.01631725] [0. 0.89725703 0.99163135] [0.5 0.10274297 0.49163135] [0. 0.08048602 0.51591344] [0.5 0.91951398 0.01591344] [0. 0.20119204 0.82691338] [0.5 0.79880796 0.32691338] [0. 0.76392598 0.3124004 ] [0.5 0.23607402 0.8124004 ] [0. 0.60274297 0.83708629] [0.5 0.39725703 0.33708629] [0. 0.41951398 0.31280421] [0.5 0.58048602 0.81280421] [0. 0.29880796 0.00180426] [0.5 0.70119204 0.50180426] [0.20812248 0.90665567 0.73461882] [0.29187752 0.09334433 0.23461882] [0.70812248 0.09334433 0.23461882] [0.79187752 0.90665567 0.73461882] [0.20812248 0.59334433 0.09409882] [0.29187752 0.40665567 0.59409882] [0.70812248 0.40665567 0.59409882] [0.79187752 0.59334433 0.09409882]] cellpar = Cell([8.03432484246146, 12.46490121722967, 14.665761548440063]) forces = [[-1.98061399e-31 -2.12309069e-09 -5.17503474e-09] [ 0.00000000e+00 2.12309069e-09 -5.17503474e-09] [ 0.00000000e+00 7.97897545e-10 -9.39279437e-09] [ 0.00000000e+00 -7.97897545e-10 -9.39279437e-09] [ 0.00000000e+00 -4.07105612e-09 -6.74278898e-09] [ 7.92245596e-31 4.07105612e-09 -6.74278898e-09] [ 3.96122798e-31 -4.76784231e-09 -8.53699351e-09] [ 0.00000000e+00 4.76784231e-09 -8.53699351e-09] [ 0.00000000e+00 -2.50092704e-09 -3.16655507e-09] [ 0.00000000e+00 2.50092704e-09 -3.16655507e-09] [ 0.00000000e+00 2.87138829e-09 8.02648467e-09] [ 0.00000000e+00 -2.87138829e-09 8.02648467e-09] [ 0.00000000e+00 -4.00778053e-10 -5.67360808e-09] [ 0.00000000e+00 4.00778053e-10 -5.67360808e-09] [ 0.00000000e+00 -2.53698862e-09 6.93289289e-09] [ 1.98061399e-31 2.53698862e-09 6.93289289e-09] [ 0.00000000e+00 -4.34508739e-09 3.44040656e-09] [ 0.00000000e+00 4.34508739e-09 3.44040656e-09] [ 0.00000000e+00 -1.40127473e-09 -2.95830528e-09] [ 0.00000000e+00 1.40127473e-09 -2.95830528e-09] [ 0.00000000e+00 -3.97497663e-09 2.30696658e-09] [ 0.00000000e+00 3.97497663e-09 2.30696658e-09] [ 0.00000000e+00 -7.62521352e-10 -1.86530847e-09] [-5.94184197e-31 7.62521352e-10 -1.86530847e-09] [ 0.00000000e+00 -3.73019747e-09 1.86364775e-09] [ 0.00000000e+00 3.73019747e-09 1.86364775e-09] [ 0.00000000e+00 7.99595832e-09 -3.70875032e-09] [ 0.00000000e+00 -7.99595832e-09 -3.70875032e-09] [ 0.00000000e+00 -1.89018261e-09 2.66831479e-09] [ 9.90306995e-32 1.89018261e-09 2.66831479e-09] [ 0.00000000e+00 2.32130071e-10 5.43603925e-09] [ 7.92245596e-31 -2.32130071e-10 5.43603925e-09] [ 0.00000000e+00 8.30669257e-09 -2.66805695e-09] [ 0.00000000e+00 -8.30669257e-09 -2.66805695e-09] [ 2.98359868e-09 -3.67674500e-09 2.25459120e-09] [-2.98359868e-09 3.67674500e-09 2.25459120e-09] [ 2.98359868e-09 3.67674500e-09 2.25459120e-09] [-2.98359868e-09 -3.67674500e-09 2.25459120e-09] [-5.85307549e-09 -1.34872101e-09 -2.23386309e-09] [ 5.85307549e-09 1.34872101e-09 -2.23386309e-09] [-5.85307549e-09 1.34872101e-09 -2.23386309e-09] [ 5.85307549e-09 -1.34872101e-09 -2.23386309e-09] [ 1.13187811e-09 -1.03324379e-09 8.38676337e-10] [-1.13187811e-09 1.03324379e-09 8.38676337e-10] [ 1.13187811e-09 1.03324379e-09 8.38676337e-10] [-1.13187811e-09 -1.03324379e-09 8.38676337e-10] [-1.51677485e-09 -2.35765317e-09 1.13702991e-09] [ 1.51677485e-09 2.35765317e-09 1.13702991e-09] [-1.51677485e-09 2.35765317e-09 1.13702991e-09] [ 1.51677485e-09 -2.35765317e-09 1.13702991e-09] [-1.10969787e-09 7.07219685e-11 -2.19725774e-09] [ 1.10969787e-09 -7.07219685e-11 -2.19725774e-09] [-1.10969787e-09 -7.07219685e-11 -2.19725774e-09] [ 1.10969787e-09 7.07219685e-11 -2.19725774e-09] [ 1.11489682e-09 -1.85771497e-09 2.87170216e-09] [-1.11489682e-09 1.85771497e-09 2.87170216e-09] [ 1.11489682e-09 1.85771497e-09 2.87170216e-09] [-1.11489682e-09 -1.85771497e-09 2.87170216e-09] [ 5.41763905e-09 -1.44976677e-09 -2.69233407e-09] [-5.41763905e-09 1.44976677e-09 -2.69233407e-09] [ 5.41763905e-09 1.44976677e-09 -2.69233407e-09] [-5.41763905e-09 -1.44976677e-09 -2.69233407e-09] [-1.73888584e-09 1.35190956e-09 1.56469890e-09] [ 1.73888584e-09 -1.35190956e-09 1.56469890e-09] [-1.73888584e-09 -1.35190956e-09 1.56469890e-09] [ 1.73888584e-09 1.35190956e-09 1.56469890e-09] [-3.49482854e-10 3.30996862e-09 3.01442570e-10] [ 3.49482854e-10 -3.30996862e-09 3.01442570e-10] [-3.49482854e-10 -3.30996862e-09 3.01442570e-10] [ 3.49482854e-10 3.30996862e-09 3.01442570e-10] [ 8.57436174e-10 -2.25600295e-09 1.98474992e-09] [-8.57436174e-10 2.25600295e-09 1.98474992e-09] [ 8.57436174e-10 2.25600295e-09 1.98474992e-09] [-8.57436174e-10 -2.25600295e-09 1.98474992e-09] [ 4.55995033e-10 1.11713544e-09 -1.14460585e-09] [-4.55995033e-10 -1.11713544e-09 -1.14460585e-09] [ 4.55995033e-10 -1.11713544e-09 -1.14460585e-09] [-4.55995033e-10 1.11713544e-09 -1.14460585e-09] [ 0.00000000e+00 -1.32688661e-09 2.78652877e-09] [ 0.00000000e+00 1.32688661e-09 2.78652877e-09] [ 0.00000000e+00 -3.08372875e-09 1.87283168e-09] [ 9.90306995e-32 3.08372875e-09 1.87283168e-09] [ 0.00000000e+00 -1.42197415e-09 -8.75982511e-10] [ 0.00000000e+00 1.42197415e-09 -8.75982511e-10] [ 0.00000000e+00 -1.04640858e-09 -2.22436439e-09] [ 0.00000000e+00 1.04640858e-09 -2.22436439e-09] [ 0.00000000e+00 -6.37726495e-10 5.31284959e-09] [ 0.00000000e+00 6.37726495e-10 5.31284959e-09] [-9.90306995e-32 -2.45734133e-09 5.14700356e-10] [ 0.00000000e+00 2.45734133e-09 5.14700356e-10] [ 0.00000000e+00 7.34915742e-10 -4.77445064e-11] [ 3.96122798e-31 -7.34915742e-10 -4.77445064e-11] [ 0.00000000e+00 -3.76519833e-10 1.67779073e-10] [ 0.00000000e+00 3.76519833e-10 1.67779073e-10] [ 3.22568487e-09 -1.37968980e-09 1.65825018e-09] [-3.22568487e-09 1.37968980e-09 1.65825018e-09] [ 3.22568487e-09 1.37968980e-09 1.65825018e-09] [-3.22568487e-09 -1.37968980e-09 1.65825018e-09] [-4.59611801e-09 3.36967788e-11 1.51034198e-09] [ 4.59611801e-09 -3.36967788e-11 1.51034198e-09] [-4.59611801e-09 -3.36967788e-11 1.51034198e-09] [ 4.59611801e-09 3.36967788e-11 1.51034198e-09]] stress = [-2.42703021e-11 -2.65667345e-11 -2.16934008e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.722553317868805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A13B4_oP102_31_17a11b_8a2b, while relaxed is A13B4_oP102_58_af8g5h_4gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.