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_2006A_AlNiCo__MO_122703700223_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 12:26:55 -490.629715 0.750080 BFGS: 1 12:26:55 -490.741316 0.638291 BFGS: 2 12:26:55 -491.060751 0.233014 BFGS: 3 12:26:55 -491.115503 0.248367 BFGS: 4 12:26:55 -491.142143 0.252875 BFGS: 5 12:26:55 -491.209880 0.220132 BFGS: 6 12:26:55 -491.245713 0.189611 BFGS: 7 12:26:55 -491.271992 0.251198 BFGS: 8 12:26:55 -491.293645 0.238121 BFGS: 9 12:26:56 -491.321102 0.143188 BFGS: 10 12:26:56 -491.343672 0.126921 BFGS: 11 12:26:56 -491.358546 0.130124 BFGS: 12 12:26:56 -491.369017 0.128900 BFGS: 13 12:26:56 -491.379208 0.113273 BFGS: 14 12:26:56 -491.387996 0.107938 BFGS: 15 12:26:56 -491.393020 0.111270 BFGS: 16 12:26:56 -491.395685 0.112339 BFGS: 17 12:26:56 -491.397975 0.112114 BFGS: 18 12:26:56 -491.400450 0.110756 BFGS: 19 12:26:56 -491.402652 0.108637 BFGS: 20 12:26:56 -491.404561 0.106324 BFGS: 21 12:26:56 -491.406688 0.103708 BFGS: 22 12:26:56 -491.409392 0.100489 BFGS: 23 12:26:56 -491.412261 0.097193 BFGS: 24 12:26:56 -491.414850 0.094442 BFGS: 25 12:26:56 -491.417589 0.091697 BFGS: 26 12:26:56 -491.421538 0.087396 BFGS: 27 12:26:56 -491.426289 0.083307 BFGS: 28 12:26:56 -491.431034 0.075576 BFGS: 29 12:26:56 -491.435568 0.069114 BFGS: 30 12:26:56 -491.439689 0.068182 BFGS: 31 12:26:56 -491.443417 0.074980 BFGS: 32 12:26:56 -491.446949 0.078347 BFGS: 33 12:26:56 -491.450477 0.078505 BFGS: 34 12:26:57 -491.454064 0.075520 BFGS: 35 12:26:57 -491.457618 0.069097 BFGS: 36 12:26:57 -491.460922 0.058045 BFGS: 37 12:26:57 -491.463023 0.054961 BFGS: 38 12:26:57 -491.465686 0.054933 BFGS: 39 12:26:57 -491.467695 0.054672 BFGS: 40 12:26:57 -491.469681 0.054138 BFGS: 41 12:26:57 -491.471338 0.053419 BFGS: 42 12:26:57 -491.473099 0.052494 BFGS: 43 12:26:57 -491.475308 0.055023 BFGS: 44 12:26:57 -491.478086 0.050301 BFGS: 45 12:26:57 -491.480901 0.048245 BFGS: 46 12:26:57 -491.483174 0.051603 BFGS: 47 12:26:57 -491.485324 0.050491 BFGS: 48 12:26:57 -491.487793 0.059678 BFGS: 49 12:26:57 -491.490381 0.048321 BFGS: 50 12:26:57 -491.492252 0.048583 BFGS: 51 12:26:57 -491.493388 0.046821 BFGS: 52 12:26:57 -491.494329 0.036963 BFGS: 53 12:26:57 -491.495392 0.035292 BFGS: 54 12:26:57 -491.496273 0.033873 BFGS: 55 12:26:57 -491.496808 0.033078 BFGS: 56 12:26:57 -491.497209 0.032541 BFGS: 57 12:26:57 -491.497767 0.031615 BFGS: 58 12:26:57 -491.498571 0.029790 BFGS: 59 12:26:57 -491.499438 0.031430 BFGS: 60 12:26:57 -491.500112 0.033263 BFGS: 61 12:26:57 -491.500616 0.026957 BFGS: 62 12:26:57 -491.501090 0.020721 BFGS: 63 12:26:58 -491.501523 0.018665 BFGS: 64 12:26:58 -491.501828 0.017294 BFGS: 65 12:26:58 -491.502047 0.016343 BFGS: 66 12:26:58 -491.502279 0.015685 BFGS: 67 12:26:58 -491.502539 0.014338 BFGS: 68 12:26:58 -491.502749 0.013672 BFGS: 69 12:26:58 -491.502871 0.011786 BFGS: 70 12:26:58 -491.502959 0.011183 BFGS: 71 12:26:58 -491.503056 0.010964 BFGS: 72 12:26:58 -491.503147 0.010412 BFGS: 73 12:26:58 -491.503209 0.009580 BFGS: 74 12:26:58 -491.503250 0.008813 BFGS: 75 12:26:58 -491.503299 0.007972 BFGS: 76 12:26:58 -491.503366 0.006998 BFGS: 77 12:26:59 -491.503431 0.006512 BFGS: 78 12:26:59 -491.503480 0.006698 BFGS: 79 12:26:59 -491.503520 0.006976 BFGS: 80 12:26:59 -491.503571 0.006069 BFGS: 81 12:26:59 -491.503631 0.005522 BFGS: 82 12:26:59 -491.503679 0.005760 BFGS: 83 12:26:59 -491.503704 0.004656 BFGS: 84 12:26:59 -491.503721 0.004113 BFGS: 85 12:26:59 -491.503739 0.004224 BFGS: 86 12:26:59 -491.503754 0.003096 BFGS: 87 12:26:59 -491.503763 0.003233 BFGS: 88 12:26:59 -491.503769 0.002790 BFGS: 89 12:26:59 -491.503775 0.002079 BFGS: 90 12:26:59 -491.503783 0.002991 BFGS: 91 12:26:59 -491.503790 0.003207 BFGS: 92 12:26:59 -491.503795 0.002211 BFGS: 93 12:27:00 -491.503798 0.002197 BFGS: 94 12:27:00 -491.503801 0.002137 BFGS: 95 12:27:00 -491.503805 0.002217 BFGS: 96 12:27:00 -491.503808 0.001979 BFGS: 97 12:27:00 -491.503809 0.001579 BFGS: 98 12:27:00 -491.503810 0.001170 BFGS: 99 12:27:00 -491.503811 0.000884 BFGS: 100 12:27:00 -491.503812 0.001220 BFGS: 101 12:27:00 -491.503812 0.001015 BFGS: 102 12:27:00 -491.503813 0.000784 BFGS: 103 12:27:01 -491.503813 0.000575 BFGS: 104 12:27:01 -491.503813 0.000570 BFGS: 105 12:27:01 -491.503813 0.000575 BFGS: 106 12:27:01 -491.503813 0.000580 BFGS: 107 12:27:01 -491.503814 0.000575 BFGS: 108 12:27:01 -491.503814 0.000556 BFGS: 109 12:27:01 -491.503814 0.000528 BFGS: 110 12:27:01 -491.503814 0.000525 BFGS: 111 12:27:02 -491.503814 0.000486 BFGS: 112 12:27:02 -491.503814 0.000474 BFGS: 113 12:27:02 -491.503814 0.000468 BFGS: 114 12:27:02 -491.503814 0.000466 BFGS: 115 12:27:02 -491.503814 0.000462 BFGS: 116 12:27:02 -491.503814 0.000449 BFGS: 117 12:27:02 -491.503815 0.000423 BFGS: 118 12:27:02 -491.503815 0.000390 BFGS: 119 12:27:02 -491.503815 0.000379 BFGS: 120 12:27:02 -491.503815 0.000368 BFGS: 121 12:27:02 -491.503815 0.000349 BFGS: 122 12:27:02 -491.503815 0.000349 BFGS: 123 12:27:02 -491.503815 0.000373 BFGS: 124 12:27:02 -491.503815 0.000378 BFGS: 125 12:27:02 -491.503816 0.000324 BFGS: 126 12:27:02 -491.503816 0.000275 BFGS: 127 12:27:02 -491.503816 0.000272 BFGS: 128 12:27:02 -491.503816 0.000334 BFGS: 129 12:27:03 -491.503816 0.000308 BFGS: 130 12:27:03 -491.503816 0.000219 BFGS: 131 12:27:03 -491.503816 0.000231 BFGS: 132 12:27:03 -491.503816 0.000190 BFGS: 133 12:27:03 -491.503816 0.000192 BFGS: 134 12:27:03 -491.503816 0.000179 BFGS: 135 12:27:03 -491.503816 0.000193 BFGS: 136 12:27:03 -491.503816 0.000140 BFGS: 137 12:27:03 -491.503816 0.000154 BFGS: 138 12:27:03 -491.503816 0.000130 BFGS: 139 12:27:03 -491.503816 0.000090 BFGS: 140 12:27:03 -491.503816 0.000093 BFGS: 141 12:27:04 -491.503816 0.000077 BFGS: 142 12:27:04 -491.503816 0.000081 BFGS: 143 12:27:04 -491.503816 0.000066 BFGS: 144 12:27:04 -491.503816 0.000062 BFGS: 145 12:27:04 -491.503816 0.000047 BFGS: 146 12:27:04 -491.503816 0.000040 BFGS: 147 12:27:04 -491.503816 0.000042 BFGS: 148 12:27:04 -491.503816 0.000036 BFGS: 149 12:27:04 -491.503816 0.000025 BFGS: 150 12:27:04 -491.503816 0.000023 BFGS: 151 12:27:04 -491.503816 0.000018 BFGS: 152 12:27:04 -491.503816 0.000012 BFGS: 153 12:27:04 -491.503816 0.000012 BFGS: 154 12:27:04 -491.503816 0.000008 BFGS: 155 12:27:05 -491.503816 0.000007 BFGS: 156 12:27:05 -491.503816 0.000006 BFGS: 157 12:27:05 -491.503816 0.000005 BFGS: 158 12:27:05 -491.503816 0.000004 BFGS: 159 12:27:05 -491.503816 0.000005 BFGS: 160 12:27:05 -491.503816 0.000006 BFGS: 161 12:27:05 -491.503816 0.000005 BFGS: 162 12:27:05 -491.503816 0.000003 BFGS: 163 12:27:05 -491.503816 0.000004 BFGS: 164 12:27:05 -491.503816 0.000003 BFGS: 165 12:27:05 -491.503816 0.000003 BFGS: 166 12:27:06 -491.503816 0.000003 BFGS: 167 12:27:06 -491.503816 0.000002 BFGS: 168 12:27:06 -491.503816 0.000002 BFGS: 169 12:27:06 -491.503816 0.000001 BFGS: 170 12:27:06 -491.503816 0.000001 BFGS: 171 12:27:06 -491.503816 0.000001 BFGS: 172 12:27:06 -491.503816 0.000001 BFGS: 173 12:27:06 -491.503816 0.000001 BFGS: 174 12:27:06 -491.503816 0.000001 BFGS: 175 12:27:06 -491.503816 0.000001 BFGS: 176 12:27:06 -491.503816 0.000001 BFGS: 177 12:27:06 -491.503816 0.000001 BFGS: 178 12:27:07 -491.503816 0.000001 BFGS: 179 12:27:07 -491.503816 0.000001 BFGS: 180 12:27:07 -491.503816 0.000000 BFGS: 181 12:27:07 -491.503816 0.000000 BFGS: 182 12:27:08 -491.503816 0.000000 BFGS: 183 12:27:08 -491.503816 0.000000 BFGS: 184 12:27:08 -491.503816 0.000000 BFGS: 185 12:27:09 -491.503816 0.000000 BFGS: 186 12:27:09 -491.503816 0.000000 BFGS: 187 12:27:09 -491.503816 0.000000 BFGS: 188 12:27:10 -491.503816 0.000000 BFGS: 189 12:27:10 -491.503816 0.000000 BFGS: 190 12:27:10 -491.503816 0.000000 BFGS: 191 12:27:10 -491.503816 0.000000 BFGS: 192 12:27:10 -491.503816 0.000000 BFGS: 193 12:27:10 -491.503816 0.000000 BFGS: 194 12:27:11 -491.503816 0.000000 BFGS: 195 12:27:11 -491.503816 0.000000 BFGS: 196 12:27:11 -491.503816 0.000000 BFGS: 197 12:27:12 -491.503816 0.000000 BFGS: 198 12:27:12 -491.503816 0.000000 BFGS: 199 12:27:12 -491.503816 0.000000 BFGS: 200 12:27:12 -491.503816 0.000000 BFGS: 201 12:27:12 -491.503816 0.000000 BFGS: 202 12:27:12 -491.503816 0.000000 BFGS: 203 12:27:12 -491.503816 0.000000 BFGS: 204 12:27:12 -491.503816 0.000000 BFGS: 205 12:27:13 -491.503816 0.000000 BFGS: 206 12:27:13 -491.503816 0.000000 BFGS: 207 12:27:13 -491.503816 0.000000 BFGS: 208 12:27:13 -491.503816 0.000000 BFGS: 209 12:27:13 -491.503816 0.000000 BFGS: 210 12:27:13 -491.503816 0.000000 BFGS: 211 12:27:13 -491.503816 0.000000 BFGS: 212 12:27:13 -491.503816 0.000000 BFGS: 213 12:27:14 -491.503816 0.000000 BFGS: 214 12:27:14 -491.503816 0.000000 BFGS: 215 12:27:14 -491.503816 0.000000 BFGS: 216 12:27:14 -491.503816 0.000000 BFGS: 217 12:27:14 -491.503816 0.000000 BFGS: 218 12:27:14 -491.503816 0.000000 BFGS: 219 12:27:14 -491.503816 0.000000 BFGS: 220 12:27:14 -491.503816 0.000000 BFGS: 221 12:27:14 -491.503816 0.000000 BFGS: 222 12:27:15 -491.503816 0.000000 BFGS: 223 12:27:15 -491.503816 0.000000 BFGS: 224 12:27:15 -491.503816 0.000000 BFGS: 225 12:27:15 -491.503816 0.000000 BFGS: 226 12:27:15 -491.503816 0.000000 BFGS: 227 12:27:15 -491.503816 0.000000 BFGS: 228 12:27:15 -491.503816 0.000000 BFGS: 229 12:27:16 -491.503816 0.000000 BFGS: 230 12:27:16 -491.503816 0.000000 BFGS: 231 12:27:16 -491.503816 0.000000 BFGS: 232 12:27:16 -491.503816 0.000000 BFGS: 233 12:27:16 -491.503816 0.000000 BFGS: 234 12:27:17 -491.503816 0.000000 BFGS: 235 12:27:17 -491.503816 0.000000 BFGS: 236 12:27:17 -491.503816 0.000000 BFGS: 237 12:27:17 -491.503816 0.000000 BFGS: 238 12:27:17 -491.503816 0.000000 BFGS: 239 12:27:17 -491.503816 0.000000 BFGS: 240 12:27:17 -491.503816 0.000000 BFGS: 241 12:27:18 -491.503816 0.000000 BFGS: 242 12:27:18 -491.503816 0.000000 BFGS: 243 12:27:18 -491.503816 0.000000 BFGS: 244 12:27:18 -491.503816 0.000000 BFGS: 245 12:27:19 -491.503816 0.000000 BFGS: 246 12:27:19 -491.503816 0.000000 BFGS: 247 12:27:19 -491.503816 0.000000 BFGS: 248 12:27:19 -491.503816 0.000000 BFGS: 249 12:27:19 -491.503816 0.000000 BFGS: 250 12:27:20 -491.503816 0.000000 BFGS: 251 12:27:20 -491.503816 0.000000 BFGS: 252 12:27:20 -491.503816 0.000000 BFGS: 253 12:27:20 -491.503816 0.000000 BFGS: 254 12:27:20 -491.503816 0.000000 BFGS: 255 12:27:20 -491.503816 0.000000 BFGS: 256 12:27:20 -491.503816 0.000000 BFGS: 257 12:27:21 -491.503816 0.000000 BFGS: 258 12:27:21 -491.503816 0.000000 BFGS: 259 12:27:21 -491.503816 0.000000 BFGS: 260 12:27:21 -491.503816 0.000000 BFGS: 261 12:27:21 -491.503816 0.000000 BFGS: 262 12:27:21 -491.503816 0.000000 BFGS: 263 12:27:21 -491.503816 0.000000 BFGS: 264 12:27:21 -491.503816 0.000000 BFGS: 265 12:27:21 -491.503816 0.000000 BFGS: 266 12:27:21 -491.503816 0.000000 BFGS: 267 12:27:21 -491.503816 0.000000 BFGS: 268 12:27:22 -491.503816 0.000000 BFGS: 269 12:27:22 -491.503816 0.000000 BFGS: 270 12:27:22 -491.503816 0.000000 BFGS: 271 12:27:22 -491.503816 0.000000 BFGS: 272 12:27:22 -491.503816 0.000000 BFGS: 273 12:27:22 -491.503816 0.000000 BFGS: 274 12:27:22 -491.503816 0.000000 BFGS: 275 12:27:22 -491.503816 0.000000 BFGS: 276 12:27:22 -491.503816 0.000000 BFGS: 277 12:27:22 -491.503816 0.000000 BFGS: 278 12:27:23 -491.503816 0.000000 BFGS: 279 12:27:23 -491.503816 0.000000 BFGS: 280 12:27:23 -491.503816 0.000000 BFGS: 281 12:27:23 -491.503816 0.000000 BFGS: 282 12:27:23 -491.503816 0.000000 BFGS: 283 12:27:23 -491.503816 0.000000 BFGS: 284 12:27:24 -491.503816 0.000000 BFGS: 285 12:27:24 -491.503816 0.000000 BFGS: 286 12:27:24 -491.503816 0.000000 BFGS: 287 12:27:24 -491.503816 0.000000 BFGS: 288 12:27:24 -491.503816 0.000000 BFGS: 289 12:27:24 -491.503816 0.000000 BFGS: 290 12:27:24 -491.503816 0.000000 BFGS: 291 12:27:24 -491.503816 0.000000 BFGS: 292 12:27:25 -491.503816 0.000000 BFGS: 293 12:27:25 -491.503816 0.000000 BFGS: 294 12:27:25 -491.503816 0.000000 BFGS: 295 12:27:25 -491.503816 0.000000 BFGS: 296 12:27:25 -491.503816 0.000000 BFGS: 297 12:27:25 -491.503816 0.000000 BFGS: 298 12:27:25 -491.503816 0.000000 BFGS: 299 12:27:25 -491.503816 0.000000 BFGS: 300 12:27:25 -491.503816 0.000000 BFGS: 301 12:27:25 -491.503816 0.000000 BFGS: 302 12:27:25 -491.503816 0.000000 BFGS: 303 12:27:26 -491.503816 0.000000 BFGS: 304 12:27:26 -491.503816 0.000000 BFGS: 305 12:27:26 -491.503816 0.000000 BFGS: 306 12:27:26 -491.503816 0.000000 BFGS: 307 12:27:26 -491.503816 0.000000 BFGS: 308 12:27:26 -491.503816 0.000000 BFGS: 309 12:27:26 -491.503816 0.000000 BFGS: 310 12:27:26 -491.503816 0.000000 BFGS: 311 12:27:26 -491.503816 0.000000 BFGS: 312 12:27:26 -491.503816 0.000000 BFGS: 313 12:27:27 -491.503816 0.000000 BFGS: 314 12:27:27 -491.503816 0.000000 BFGS: 315 12:27:27 -491.503816 0.000000 BFGS: 316 12:27:27 -491.503816 0.000000 BFGS: 317 12:27:27 -491.503816 0.000000 BFGS: 318 12:27:27 -491.503816 0.000000 BFGS: 319 12:27:27 -491.503816 0.000000 BFGS: 320 12:27:27 -491.503816 0.000000 BFGS: 321 12:27:28 -491.503816 0.000000 BFGS: 322 12:27:28 -491.503816 0.000000 BFGS: 323 12:27:28 -491.503816 0.000000 BFGS: 324 12:27:28 -491.503816 0.000000 BFGS: 325 12:27:28 -491.503816 0.000000 BFGS: 326 12:27:29 -491.503816 0.000000 BFGS: 327 12:27:29 -491.503816 0.000000 BFGS: 328 12:27:29 -491.503816 0.000000 BFGS: 329 12:27:29 -491.503816 0.000000 BFGS: 330 12:27:29 -491.503816 0.000000 BFGS: 331 12:27:30 -491.503816 0.000000 BFGS: 332 12:27:30 -491.503816 0.000000 BFGS: 333 12:27:30 -491.503816 0.000000 BFGS: 334 12:27:30 -491.503816 0.000000 BFGS: 335 12:27:30 -491.503816 0.000000 BFGS: 336 12:27:30 -491.503816 0.000000 BFGS: 337 12:27:30 -491.503816 0.000000 BFGS: 338 12:27:30 -491.503816 0.000000 BFGS: 339 12:27:30 -491.503816 0.000000 BFGS: 340 12:27:31 -491.503816 0.000000 BFGS: 341 12:27:31 -491.503816 0.000000 BFGS: 342 12:27:31 -491.503816 0.000000 BFGS: 343 12:27:31 -491.503816 0.000000 BFGS: 344 12:27:31 -491.503816 0.000000 BFGS: 345 12:27:31 -491.503816 0.000000 BFGS: 346 12:27:31 -491.503816 0.000000 BFGS: 347 12:27:31 -491.503816 0.000000 BFGS: 348 12:27:31 -491.503816 0.000000 BFGS: 349 12:27:32 -491.503816 0.000000 BFGS: 350 12:27:32 -491.503816 0.000000 BFGS: 351 12:27:32 -491.503816 0.000000 BFGS: 352 12:27:32 -491.503816 0.000000 BFGS: 353 12:27:32 -491.503816 0.000000 BFGS: 354 12:27:32 -491.503816 0.000000 BFGS: 355 12:27:32 -491.503816 0.000000 BFGS: 356 12:27:32 -491.503816 0.000000 BFGS: 357 12:27:32 -491.503816 0.000000 BFGS: 358 12:27:32 -491.503816 0.000000 BFGS: 359 12:27:32 -491.503816 0.000000 BFGS: 360 12:27:33 -491.503816 0.000000 BFGS: 361 12:27:33 -491.503816 0.000000 BFGS: 362 12:27:33 -491.503816 0.000000 BFGS: 363 12:27:33 -491.503816 0.000000 BFGS: 364 12:27:33 -491.503816 0.000000 BFGS: 365 12:27:33 -491.503816 0.000000 BFGS: 366 12:27:33 -491.503816 0.000000 BFGS: 367 12:27:33 -491.503816 0.000000 BFGS: 368 12:27:34 -491.503816 0.000000 BFGS: 369 12:27:34 -491.503816 0.000000 BFGS: 370 12:27:34 -491.503816 0.000000 BFGS: 371 12:27:34 -491.503816 0.000000 BFGS: 372 12:27:34 -491.503816 0.000000 BFGS: 373 12:27:34 -491.503816 0.000000 BFGS: 374 12:27:34 -491.503816 0.000000 BFGS: 375 12:27:34 -491.503816 0.000000 BFGS: 376 12:27:34 -491.503816 0.000000 BFGS: 377 12:27:34 -491.503816 0.000000 BFGS: 378 12:27:34 -491.503816 0.000000 BFGS: 379 12:27:34 -491.503816 0.000000 BFGS: 380 12:27:34 -491.503816 0.000000 BFGS: 381 12:27:35 -491.503816 0.000000 BFGS: 382 12:27:35 -491.503816 0.000000 BFGS: 383 12:27:35 -491.503816 0.000000 BFGS: 384 12:27:35 -491.503816 0.000000 BFGS: 385 12:27:35 -491.503816 0.000000 BFGS: 386 12:27:35 -491.503816 0.000000 BFGS: 387 12:27:35 -491.503816 0.000000 BFGS: 388 12:27:35 -491.503816 0.000000 BFGS: 389 12:27:35 -491.503816 0.000000 BFGS: 390 12:27:35 -491.503816 0.000000 BFGS: 391 12:27:35 -491.503816 0.000000 BFGS: 392 12:27:35 -491.503816 0.000000 BFGS: 393 12:27:35 -491.503816 0.000000 BFGS: 394 12:27:36 -491.503816 0.000000 BFGS: 395 12:27:36 -491.503816 0.000000 BFGS: 396 12:27:36 -491.503816 0.000000 BFGS: 397 12:27:36 -491.503816 0.000000 BFGS: 398 12:27:36 -491.503816 0.000000 BFGS: 399 12:27:36 -491.503816 0.000000 BFGS: 400 12:27:36 -491.503816 0.000000 BFGS: 401 12:27:36 -491.503816 0.000000 BFGS: 402 12:27:36 -491.503816 0.000000 BFGS: 403 12:27:36 -491.503816 0.000000 BFGS: 404 12:27:36 -491.503816 0.000000 BFGS: 405 12:27:37 -491.503816 0.000000 BFGS: 406 12:27:37 -491.503816 0.000000 BFGS: 407 12:27:37 -491.503816 0.000000 BFGS: 408 12:27:37 -491.503816 0.000000 BFGS: 409 12:27:37 -491.503816 0.000000 BFGS: 410 12:27:37 -491.503816 0.000000 BFGS: 411 12:27:37 -491.503816 0.000000 BFGS: 412 12:27:37 -491.503816 0.000000 BFGS: 413 12:27:37 -491.503816 0.000000 BFGS: 414 12:27:37 -491.503816 0.000000 BFGS: 415 12:27:37 -491.503816 0.000000 BFGS: 416 12:27:37 -491.503816 0.000000 BFGS: 417 12:27:38 -491.503816 0.000000 BFGS: 418 12:27:38 -491.503816 0.000000 BFGS: 419 12:27:38 -491.503816 0.000000 BFGS: 420 12:27:38 -491.503816 0.000000 BFGS: 421 12:27:38 -491.503816 0.000000 BFGS: 422 12:27:38 -491.503816 0.000000 BFGS: 423 12:27:38 -491.503816 0.000000 BFGS: 424 12:27:38 -491.503816 0.000000 BFGS: 425 12:27:38 -491.503816 0.000000 BFGS: 426 12:27:38 -491.503816 0.000000 BFGS: 427 12:27:38 -491.503816 0.000000 BFGS: 428 12:27:38 -491.503816 0.000000 BFGS: 429 12:27:38 -491.503816 0.000000 BFGS: 430 12:27:39 -491.503816 0.000000 BFGS: 431 12:27:39 -491.503816 0.000000 BFGS: 432 12:27:39 -491.503816 0.000000 BFGS: 433 12:27:39 -491.503816 0.000000 BFGS: 434 12:27:39 -491.503816 0.000000 BFGS: 435 12:27:39 -491.503816 0.000000 BFGS: 436 12:27:39 -491.503816 0.000000 Minimization converged after 436 steps. Maximum force component: 8.403442964925734e-09 eV/Angstrom Maximum stress component: 6.189045282417613e-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. 0.1023965 0.98122119] [0.5 0.8976035 0.48122119] [0. 0.00554743 0.82544792] [0.5 0.99445257 0.32544792] [0. 0.40435722 0.59602539] [0.5 0.59564278 0.09602539] [0. 0.09564278 0.23269226] [0.5 0.90435722 0.73269226] [0. 0.69889595 0.99249342] [0.5 0.30110405 0.49249342] [0. 0.59316879 0.21311089] [0.5 0.40683121 0.71311089] [0. 0.49445257 0.00326973] [0.5 0.50554743 0.50326973] [0. 0.59048403 0.39500399] [0.5 0.40951597 0.89500399] [0. 0.69082314 0.67864174] [0.5 0.30917686 0.17864174] [0. 0.3976035 0.84749646] [0.5 0.6023965 0.34749646] [0. 0.25 0.41435882] [0.5 0.75 0.91435882] [0. 0.80110405 0.83622423] [0.5 0.19889595 0.33622423] [0. 0.80917687 0.15007591] [0.5 0.19082313 0.65007591] [0. 0.12007667 0.67577039] [0.5 0.87992333 0.17577039] [0. 0.90951597 0.43371366] [0.5 0.09048403 0.93371366] [0. 0.90683121 0.61560675] [0.5 0.09316879 0.11560675] [0. 0.37992333 0.15294726] [0.5 0.62007667 0.65294726] [0.22853738 0.08233678 0.40408235] [0.27146262 0.91766322 0.90408235] [0.72853738 0.91766322 0.90408235] [0.77146262 0.08233678 0.40408235] [0.20877209 0.2774158 0.27685252] [0.29122791 0.7225842 0.77685252] [0.70877209 0.7225842 0.77685252] [0.79122791 0.2774158 0.27685252] [0.21039595 0.51652119 0.73448034] [0.28960405 0.48347881 0.23448034] [0.71039595 0.48347881 0.23448034] [0.78960405 0.51652119 0.73448034] [0.22853738 0.41766322 0.4246353 ] [0.27146262 0.58233678 0.9246353 ] [0.72853738 0.58233678 0.9246353 ] [0.77146262 0.41766322 0.4246353 ] [0.21433941 0.29385344 0.73054568] [0.28566059 0.70614656 0.23054568] [0.71433941 0.70614656 0.23054568] [0.78566059 0.29385344 0.73054568] [0.20025388 0.58935296 0.54898117] [0.29974612 0.41064704 0.04898117] [0.70025388 0.41064704 0.04898117] [0.79974612 0.58935296 0.54898117] [0.20877209 0.2225842 0.55186513] [0.29122791 0.7774158 0.05186513] [0.70877209 0.7774158 0.05186513] [0.79122791 0.2225842 0.55186513] [0.21039596 0.98347881 0.09423731] [0.28960404 0.01652119 0.59423731] [0.71039596 0.01652119 0.59423731] [0.78960404 0.98347881 0.09423731] [0.25108029 0.25 0.91435882] [0.24891971 0.75 0.41435882] [0.75108029 0.75 0.41435882] [0.74891971 0.25 0.91435882] [0.20025388 0.91064704 0.27973648] [0.29974612 0.08935296 0.77973648] [0.70025388 0.08935296 0.77973648] [0.79974612 0.91064704 0.27973648] [0.21433941 0.20614656 0.09817197] [0.28566059 0.79385344 0.59817197] [0.71433941 0.79385344 0.59817197] [0.78566059 0.20614656 0.09817197] [0. 0.73492775 0.51410204] [0.5 0.26507225 0.01410204] [0. 0.89873977 0.99304578] [0.5 0.10126023 0.49304578] [0. 0.08246228 0.51468009] [0.5 0.91753772 0.01468009] [0. 0.20239603 0.82753377] [0.5 0.79760397 0.32753377] [0. 0.76507225 0.31461561] [0.5 0.23492775 0.81461561] [0. 0.60126023 0.83567187] [0.5 0.39873977 0.33567187] [0. 0.41753772 0.31403756] [0.5 0.58246228 0.81403756] [0. 0.29760397 0.00118387] [0.5 0.70239603 0.50118387] [0.20662224 0.9057308 0.73524348] [0.29337776 0.0942692 0.23524348] [0.70662224 0.0942692 0.23524348] [0.79337776 0.9057308 0.73524348] [0.20662224 0.5942692 0.09347417] [0.29337776 0.4057308 0.59347417] [0.70662224 0.4057308 0.59347417] [0.79337776 0.5942692 0.09347417]] cellpar = Cell([7.993903897983686, 12.307042496990501, 14.481959227764357]) forces = [[ 3.94129892e-31 2.78783994e-09 1.83533878e-09] [ 0.00000000e+00 -2.78783994e-09 1.83533878e-09] [ 0.00000000e+00 3.69371226e-10 4.10933751e-09] [ 0.00000000e+00 -3.69371226e-10 4.10933751e-09] [ 7.88259783e-31 5.08163180e-09 -6.27241441e-10] [ 0.00000000e+00 -5.08163180e-09 -6.27241441e-10] [-1.36713806e-30 -2.23822247e-09 -3.26509032e-10] [ 0.00000000e+00 2.23822247e-09 -3.26509032e-10] [-1.08385720e-30 5.68099745e-09 -4.22358796e-09] [ 0.00000000e+00 -5.68099745e-09 -4.22358796e-09] [ 2.36477935e-30 -3.27238294e-09 3.34239147e-09] [ 0.00000000e+00 3.27238294e-09 3.34239147e-09] [ 3.94129892e-31 2.76281464e-09 5.37697289e-09] [ 0.00000000e+00 -2.76281464e-09 5.37697289e-09] [-7.88259783e-31 -2.75342631e-09 2.35246366e-09] [ 0.00000000e+00 2.75342631e-09 2.35246366e-09] [ 0.00000000e+00 -8.40344296e-09 -5.23503490e-09] [ 0.00000000e+00 8.40344296e-09 -5.23503490e-09] [-7.88259783e-31 1.95900732e-09 5.55749208e-09] [ 0.00000000e+00 -1.95900732e-09 5.55749208e-09] [ 1.57651957e-30 2.77594141e-09 2.00108168e-09] [ 0.00000000e+00 -2.77594141e-09 2.00108168e-09] [-7.88259783e-31 1.40489737e-09 -8.12901946e-09] [ 0.00000000e+00 -1.40489737e-09 -8.12901946e-09] [-7.88259783e-31 -6.75480660e-09 -3.05453838e-09] [ 0.00000000e+00 6.75480660e-09 -3.05453838e-09] [-4.92662364e-31 -4.63868217e-09 2.39728268e-09] [ 0.00000000e+00 4.63868217e-09 2.39728268e-09] [ 1.57651957e-30 -7.79937010e-10 -1.06508357e-09] [ 0.00000000e+00 7.79937010e-10 -1.06508357e-09] [ 1.97064946e-31 -1.92766546e-09 -1.21806400e-09] [ 0.00000000e+00 1.92766546e-09 -1.21806400e-09] [ 0.00000000e+00 -6.18385278e-09 3.45546478e-09] [ 0.00000000e+00 6.18385278e-09 3.45546478e-09] [-2.16977859e-09 3.58469148e-09 -3.21658213e-09] [ 2.16977859e-09 -3.58469148e-09 -3.21658213e-09] [-2.16977859e-09 -3.58469148e-09 -3.21658213e-09] [ 2.16977859e-09 3.58469148e-09 -3.21658213e-09] [ 6.26022343e-10 -2.71823217e-09 -5.64567100e-10] [-6.26022343e-10 2.71823217e-09 -5.64567100e-10] [ 6.26022343e-10 2.71823217e-09 -5.64567100e-10] [-6.26022343e-10 -2.71823217e-09 -5.64567100e-10] [ 2.44183356e-10 -1.27635936e-09 -5.42263183e-10] [-2.44183356e-10 1.27635936e-09 -5.42263183e-10] [ 2.44183356e-10 1.27635936e-09 -5.42263183e-10] [-2.44183356e-10 -1.27635936e-09 -5.42263183e-10] [ 1.37998728e-09 -1.49034434e-09 -7.51809461e-10] [-1.37998728e-09 1.49034434e-09 -7.51809461e-10] [ 1.37998728e-09 1.49034434e-09 -7.51809461e-10] [-1.37998728e-09 -1.49034434e-09 -7.51809461e-10] [-2.02480942e-09 1.19478308e-09 2.51993278e-09] [ 2.02480942e-09 -1.19478308e-09 2.51993278e-09] [-2.02480942e-09 -1.19478308e-09 2.51993278e-09] [ 2.02480942e-09 1.19478308e-09 2.51993278e-09] [ 4.61841033e-09 -2.41978547e-10 -2.29016500e-09] [-4.61841033e-09 2.41978547e-10 -2.29016500e-09] [ 4.61841033e-09 2.41978547e-10 -2.29016500e-09] [-4.61841033e-09 -2.41978547e-10 -2.29016500e-09] [-2.44567883e-09 -1.77702178e-10 3.98190239e-09] [ 2.44567883e-09 1.77702178e-10 3.98190239e-09] [-2.44567883e-09 1.77702178e-10 3.98190239e-09] [ 2.44567883e-09 -1.77702178e-10 3.98190239e-09] [-1.72480668e-10 -9.20684261e-10 -2.08878946e-09] [ 1.72480668e-10 9.20684261e-10 -2.08878946e-09] [-1.72480668e-10 9.20684261e-10 -2.08878946e-09] [ 1.72480668e-10 -9.20684261e-10 -2.08878946e-09] [ 1.28260799e-09 2.51185614e-10 4.86703490e-10] [-1.28260799e-09 -2.51185614e-10 4.86703490e-10] [ 1.28260799e-09 -2.51185614e-10 4.86703490e-10] [-1.28260799e-09 2.51185614e-10 4.86703490e-10] [-1.53265272e-09 -2.60494462e-09 4.36589238e-11] [ 1.53265272e-09 2.60494462e-09 4.36589238e-11] [-1.53265272e-09 2.60494462e-09 4.36589238e-11] [ 1.53265272e-09 -2.60494462e-09 4.36589238e-11] [ 2.14749292e-10 -1.67980051e-09 -2.45353128e-10] [-2.14749292e-10 1.67980051e-09 -2.45353128e-10] [ 2.14749292e-10 1.67980051e-09 -2.45353128e-10] [-2.14749292e-10 -1.67980051e-09 -2.45353128e-10] [ 3.94129892e-31 -4.14386326e-09 -4.58879042e-10] [ 0.00000000e+00 4.14386326e-09 -4.58879042e-10] [-3.94129892e-31 -1.09757376e-09 -3.18049956e-09] [ 0.00000000e+00 1.09757376e-09 -3.18049956e-09] [-7.88259783e-31 -1.39793772e-09 3.85094205e-09] [ 0.00000000e+00 1.39793772e-09 3.85094205e-09] [ 0.00000000e+00 -1.85099300e-09 1.40687169e-09] [ 0.00000000e+00 1.85099300e-09 1.40687169e-09] [-1.57651957e-30 -5.11432972e-10 2.22154669e-09] [ 0.00000000e+00 5.11432972e-10 2.22154669e-09] [-5.91194837e-31 1.93994014e-09 -3.34030938e-09] [ 0.00000000e+00 -1.93994014e-09 -3.34030938e-09] [ 1.57651957e-30 -2.52075295e-10 -1.36896642e-09] [ 0.00000000e+00 2.52075295e-10 -1.36896642e-09] [ 7.88259783e-31 3.35139806e-09 1.39520409e-09] [ 0.00000000e+00 -3.35139806e-09 1.39520409e-09] [-1.58852429e-10 5.44931150e-09 -1.75335862e-09] [ 1.58852429e-10 -5.44931150e-09 -1.75335862e-09] [-1.58852429e-10 -5.44931150e-09 -1.75335862e-09] [ 1.58852429e-10 5.44931150e-09 -1.75335862e-09] [-8.61899788e-12 4.94194885e-09 8.83362469e-10] [ 8.61899788e-12 -4.94194885e-09 8.83362469e-10] [-8.61899788e-12 -4.94194885e-09 8.83362469e-10] [ 8.61899788e-12 4.94194885e-09 8.83362469e-10]] stress = [-5.11038536e-11 -6.18904528e-11 -4.27621064e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.818664866344463 =============================================== 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.