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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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 12:27:31 -378.466205 1.773743 BFGS: 1 12:27:31 -378.946153 1.140894 BFGS: 2 12:27:31 -379.679305 0.657975 BFGS: 3 12:27:31 -380.091506 0.556491 BFGS: 4 12:27:31 -380.256461 0.626424 BFGS: 5 12:27:32 -380.441481 0.502511 BFGS: 6 12:27:32 -380.617601 0.344254 BFGS: 7 12:27:32 -380.726563 0.302300 BFGS: 8 12:27:32 -380.806577 0.407455 BFGS: 9 12:27:33 -380.873472 0.392817 BFGS: 10 12:27:33 -380.955104 0.273957 BFGS: 11 12:27:33 -381.025069 0.216931 BFGS: 12 12:27:34 -381.067164 0.215967 BFGS: 13 12:27:34 -381.091969 0.211586 BFGS: 14 12:27:34 -381.119532 0.209191 BFGS: 15 12:27:34 -381.150167 0.205570 BFGS: 16 12:27:35 -381.173107 0.202187 BFGS: 17 12:27:35 -381.188873 0.199206 BFGS: 18 12:27:35 -381.203298 0.195716 BFGS: 19 12:27:36 -381.220237 0.190750 BFGS: 20 12:27:36 -381.236857 0.184825 BFGS: 21 12:27:37 -381.249942 0.179064 BFGS: 22 12:27:38 -381.261923 0.172557 BFGS: 23 12:27:38 -381.277287 0.162514 BFGS: 24 12:27:39 -381.293402 0.151166 BFGS: 25 12:27:39 -381.309180 0.139710 BFGS: 26 12:27:39 -381.323535 0.128506 BFGS: 27 12:27:39 -381.335639 0.121432 BFGS: 28 12:27:40 -381.345380 0.122362 BFGS: 29 12:27:40 -381.353603 0.102189 BFGS: 30 12:27:40 -381.361000 0.090353 BFGS: 31 12:27:40 -381.367638 0.085534 BFGS: 32 12:27:41 -381.372707 0.085684 BFGS: 33 12:27:41 -381.376413 0.083799 BFGS: 34 12:27:42 -381.380300 0.078171 BFGS: 35 12:27:42 -381.384059 0.071808 BFGS: 36 12:27:42 -381.387128 0.064598 BFGS: 37 12:27:42 -381.389800 0.067033 BFGS: 38 12:27:42 -381.392716 0.057104 BFGS: 39 12:27:42 -381.395866 0.058106 BFGS: 40 12:27:42 -381.398613 0.072034 BFGS: 41 12:27:42 -381.400702 0.069113 BFGS: 42 12:27:42 -381.402815 0.056187 BFGS: 43 12:27:43 -381.405661 0.056915 BFGS: 44 12:27:43 -381.408805 0.072722 BFGS: 45 12:27:43 -381.411377 0.095151 BFGS: 46 12:27:43 -381.413411 0.084534 BFGS: 47 12:27:43 -381.415527 0.068838 BFGS: 48 12:27:43 -381.417876 0.070709 BFGS: 49 12:27:44 -381.420101 0.071494 BFGS: 50 12:27:44 -381.421947 0.071465 BFGS: 51 12:27:44 -381.423730 0.071418 BFGS: 52 12:27:44 -381.425946 0.072006 BFGS: 53 12:27:44 -381.428375 0.073597 BFGS: 54 12:27:44 -381.430356 0.075529 BFGS: 55 12:27:45 -381.431902 0.076828 BFGS: 56 12:27:45 -381.433556 0.077237 BFGS: 57 12:27:45 -381.435546 0.076352 BFGS: 58 12:27:45 -381.437456 0.074095 BFGS: 59 12:27:45 -381.438870 0.071506 BFGS: 60 12:27:46 -381.440041 0.069283 BFGS: 61 12:27:46 -381.441470 0.066981 BFGS: 62 12:27:46 -381.443159 0.064698 BFGS: 63 12:27:46 -381.444671 0.063029 BFGS: 64 12:27:46 -381.445914 0.061936 BFGS: 65 12:27:46 -381.447373 0.060595 BFGS: 66 12:27:47 -381.449727 0.058092 BFGS: 67 12:27:47 -381.452173 0.054576 BFGS: 68 12:27:47 -381.454554 0.051127 BFGS: 69 12:27:47 -381.456685 0.047550 BFGS: 70 12:27:47 -381.458424 0.043889 BFGS: 71 12:27:47 -381.459835 0.040186 BFGS: 72 12:27:47 -381.461236 0.036479 BFGS: 73 12:27:47 -381.462918 0.035973 BFGS: 74 12:27:47 -381.464769 0.040502 BFGS: 75 12:27:47 -381.465757 0.040608 BFGS: 76 12:27:47 -381.466366 0.031618 BFGS: 77 12:27:48 -381.466949 0.026841 BFGS: 78 12:27:48 -381.467719 0.024903 BFGS: 79 12:27:48 -381.468429 0.027374 BFGS: 80 12:27:48 -381.468941 0.030215 BFGS: 81 12:27:48 -381.469365 0.023607 BFGS: 82 12:27:48 -381.469904 0.020497 BFGS: 83 12:27:48 -381.470566 0.019594 BFGS: 84 12:27:48 -381.471128 0.022235 BFGS: 85 12:27:48 -381.471484 0.019737 BFGS: 86 12:27:49 -381.471778 0.018105 BFGS: 87 12:27:49 -381.472164 0.015427 BFGS: 88 12:27:49 -381.472606 0.017039 BFGS: 89 12:27:49 -381.472954 0.020534 BFGS: 90 12:27:49 -381.473179 0.018288 BFGS: 91 12:27:49 -381.473379 0.013715 BFGS: 92 12:27:49 -381.473614 0.013923 BFGS: 93 12:27:49 -381.473820 0.014366 BFGS: 94 12:27:49 -381.473936 0.013811 BFGS: 95 12:27:49 -381.474003 0.013649 BFGS: 96 12:27:49 -381.474078 0.013618 BFGS: 97 12:27:49 -381.474175 0.013816 BFGS: 98 12:27:49 -381.474268 0.014231 BFGS: 99 12:27:49 -381.474338 0.014638 BFGS: 100 12:27:49 -381.474401 0.014919 BFGS: 101 12:27:50 -381.474482 0.015075 BFGS: 102 12:27:50 -381.474580 0.015012 BFGS: 103 12:27:50 -381.474672 0.014714 BFGS: 104 12:27:50 -381.474748 0.016179 BFGS: 105 12:27:50 -381.474825 0.014275 BFGS: 106 12:27:50 -381.474916 0.013616 BFGS: 107 12:27:50 -381.475005 0.013421 BFGS: 108 12:27:50 -381.475071 0.013378 BFGS: 109 12:27:50 -381.475126 0.013349 BFGS: 110 12:27:50 -381.475191 0.013189 BFGS: 111 12:27:50 -381.475274 0.012755 BFGS: 112 12:27:50 -381.475357 0.012065 BFGS: 113 12:27:50 -381.475427 0.014171 BFGS: 114 12:27:51 -381.475497 0.012476 BFGS: 115 12:27:51 -381.475587 0.010185 BFGS: 116 12:27:51 -381.475700 0.015752 BFGS: 117 12:27:51 -381.475813 0.016818 BFGS: 118 12:27:51 -381.475913 0.013182 BFGS: 119 12:27:51 -381.476013 0.013769 BFGS: 120 12:27:51 -381.476127 0.013429 BFGS: 121 12:27:51 -381.476241 0.013632 BFGS: 122 12:27:51 -381.476334 0.012916 BFGS: 123 12:27:51 -381.476415 0.011218 BFGS: 124 12:27:51 -381.476495 0.010238 BFGS: 125 12:27:51 -381.476567 0.008496 BFGS: 126 12:27:51 -381.476616 0.010514 BFGS: 127 12:27:51 -381.476650 0.008887 BFGS: 128 12:27:51 -381.476685 0.007038 BFGS: 129 12:27:51 -381.476728 0.004711 BFGS: 130 12:27:52 -381.476762 0.005720 BFGS: 131 12:27:52 -381.476780 0.004657 BFGS: 132 12:27:52 -381.476791 0.003195 BFGS: 133 12:27:52 -381.476802 0.003323 BFGS: 134 12:27:52 -381.476815 0.003979 BFGS: 135 12:27:52 -381.476827 0.004232 BFGS: 136 12:27:52 -381.476835 0.003541 BFGS: 137 12:27:52 -381.476843 0.003284 BFGS: 138 12:27:52 -381.476853 0.003118 BFGS: 139 12:27:52 -381.476862 0.003586 BFGS: 140 12:27:52 -381.476870 0.003922 BFGS: 141 12:27:53 -381.476879 0.004814 BFGS: 142 12:27:53 -381.476890 0.004282 BFGS: 143 12:27:53 -381.476901 0.003038 BFGS: 144 12:27:53 -381.476909 0.002302 BFGS: 145 12:27:53 -381.476914 0.002528 BFGS: 146 12:27:53 -381.476919 0.002573 BFGS: 147 12:27:53 -381.476926 0.002203 BFGS: 148 12:27:53 -381.476933 0.002549 BFGS: 149 12:27:53 -381.476938 0.002051 BFGS: 150 12:27:53 -381.476940 0.001517 BFGS: 151 12:27:53 -381.476942 0.001299 BFGS: 152 12:27:54 -381.476944 0.001588 BFGS: 153 12:27:54 -381.476945 0.001181 BFGS: 154 12:27:54 -381.476946 0.001056 BFGS: 155 12:27:54 -381.476946 0.000925 BFGS: 156 12:27:54 -381.476947 0.000704 BFGS: 157 12:27:54 -381.476947 0.000965 BFGS: 158 12:27:54 -381.476948 0.000871 BFGS: 159 12:27:54 -381.476948 0.000711 BFGS: 160 12:27:54 -381.476948 0.000501 BFGS: 161 12:27:54 -381.476948 0.000471 BFGS: 162 12:27:54 -381.476948 0.000550 BFGS: 163 12:27:54 -381.476948 0.000507 BFGS: 164 12:27:54 -381.476949 0.000472 BFGS: 165 12:27:54 -381.476949 0.000385 BFGS: 166 12:27:54 -381.476949 0.000361 BFGS: 167 12:27:54 -381.476949 0.000345 BFGS: 168 12:27:55 -381.476949 0.000333 BFGS: 169 12:27:55 -381.476949 0.000317 BFGS: 170 12:27:55 -381.476949 0.000456 BFGS: 171 12:27:55 -381.476949 0.000461 BFGS: 172 12:27:55 -381.476950 0.000325 BFGS: 173 12:27:55 -381.476950 0.000349 BFGS: 174 12:27:55 -381.476950 0.000351 BFGS: 175 12:27:55 -381.476950 0.000494 BFGS: 176 12:27:55 -381.476950 0.000544 BFGS: 177 12:27:55 -381.476950 0.000424 BFGS: 178 12:27:55 -381.476950 0.000417 BFGS: 179 12:27:55 -381.476950 0.000330 BFGS: 180 12:27:55 -381.476950 0.000359 BFGS: 181 12:27:55 -381.476951 0.000263 BFGS: 182 12:27:55 -381.476951 0.000189 BFGS: 183 12:27:56 -381.476951 0.000180 BFGS: 184 12:27:56 -381.476951 0.000154 BFGS: 185 12:27:56 -381.476951 0.000133 BFGS: 186 12:27:56 -381.476951 0.000109 BFGS: 187 12:27:56 -381.476951 0.000086 BFGS: 188 12:27:56 -381.476951 0.000053 BFGS: 189 12:27:56 -381.476951 0.000055 BFGS: 190 12:27:56 -381.476951 0.000041 BFGS: 191 12:27:56 -381.476951 0.000040 BFGS: 192 12:27:56 -381.476951 0.000039 BFGS: 193 12:27:56 -381.476951 0.000047 BFGS: 194 12:27:56 -381.476951 0.000042 BFGS: 195 12:27:57 -381.476951 0.000028 BFGS: 196 12:27:57 -381.476951 0.000021 BFGS: 197 12:27:57 -381.476951 0.000016 BFGS: 198 12:27:57 -381.476951 0.000017 BFGS: 199 12:27:57 -381.476951 0.000013 BFGS: 200 12:27:57 -381.476951 0.000015 BFGS: 201 12:27:57 -381.476951 0.000015 BFGS: 202 12:27:57 -381.476951 0.000011 BFGS: 203 12:27:57 -381.476951 0.000009 BFGS: 204 12:27:57 -381.476951 0.000010 BFGS: 205 12:27:58 -381.476951 0.000009 BFGS: 206 12:27:58 -381.476951 0.000007 BFGS: 207 12:27:58 -381.476951 0.000006 BFGS: 208 12:27:58 -381.476951 0.000005 BFGS: 209 12:27:58 -381.476951 0.000005 BFGS: 210 12:27:58 -381.476951 0.000006 BFGS: 211 12:27:58 -381.476951 0.000005 BFGS: 212 12:27:58 -381.476951 0.000003 BFGS: 213 12:27:58 -381.476951 0.000002 BFGS: 214 12:27:58 -381.476951 0.000002 BFGS: 215 12:27:58 -381.476951 0.000002 BFGS: 216 12:27:58 -381.476951 0.000002 BFGS: 217 12:27:58 -381.476951 0.000001 BFGS: 218 12:27:59 -381.476951 0.000002 BFGS: 219 12:27:59 -381.476951 0.000001 BFGS: 220 12:27:59 -381.476951 0.000001 BFGS: 221 12:27:59 -381.476951 0.000001 BFGS: 222 12:27:59 -381.476951 0.000001 BFGS: 223 12:27:59 -381.476951 0.000001 BFGS: 224 12:27:59 -381.476951 0.000001 BFGS: 225 12:27:59 -381.476951 0.000001 BFGS: 226 12:27:59 -381.476951 0.000002 BFGS: 227 12:27:59 -381.476951 0.000002 BFGS: 228 12:27:59 -381.476951 0.000002 BFGS: 229 12:28:00 -381.476951 0.000001 BFGS: 230 12:28:00 -381.476951 0.000001 BFGS: 231 12:28:00 -381.476951 0.000001 BFGS: 232 12:28:00 -381.476951 0.000001 BFGS: 233 12:28:00 -381.476951 0.000001 BFGS: 234 12:28:00 -381.476951 0.000001 BFGS: 235 12:28:00 -381.476951 0.000001 BFGS: 236 12:28:00 -381.476951 0.000001 BFGS: 237 12:28:00 -381.476951 0.000001 BFGS: 238 12:28:00 -381.476951 0.000000 BFGS: 239 12:28:00 -381.476951 0.000000 BFGS: 240 12:28:00 -381.476951 0.000000 BFGS: 241 12:28:00 -381.476951 0.000000 BFGS: 242 12:28:00 -381.476951 0.000000 BFGS: 243 12:28:01 -381.476951 0.000000 BFGS: 244 12:28:01 -381.476951 0.000000 BFGS: 245 12:28:01 -381.476951 0.000000 BFGS: 246 12:28:01 -381.476951 0.000000 BFGS: 247 12:28:01 -381.476951 0.000000 BFGS: 248 12:28:01 -381.476951 0.000000 BFGS: 249 12:28:01 -381.476951 0.000000 BFGS: 250 12:28:01 -381.476951 0.000000 BFGS: 251 12:28:01 -381.476951 0.000000 BFGS: 252 12:28:01 -381.476951 0.000000 BFGS: 253 12:28:01 -381.476951 0.000000 BFGS: 254 12:28:01 -381.476951 0.000000 BFGS: 255 12:28:01 -381.476951 0.000000 BFGS: 256 12:28:01 -381.476951 0.000000 BFGS: 257 12:28:01 -381.476951 0.000000 BFGS: 258 12:28:01 -381.476951 0.000000 BFGS: 259 12:28:02 -381.476951 0.000000 BFGS: 260 12:28:02 -381.476951 0.000000 BFGS: 261 12:28:02 -381.476951 0.000000 BFGS: 262 12:28:02 -381.476951 0.000000 BFGS: 263 12:28:02 -381.476951 0.000000 BFGS: 264 12:28:02 -381.476951 0.000000 BFGS: 265 12:28:02 -381.476951 0.000000 BFGS: 266 12:28:02 -381.476951 0.000000 BFGS: 267 12:28:02 -381.476951 0.000000 BFGS: 268 12:28:02 -381.476951 0.000000 BFGS: 269 12:28:03 -381.476951 0.000000 BFGS: 270 12:28:03 -381.476951 0.000000 BFGS: 271 12:28:03 -381.476951 0.000000 BFGS: 272 12:28:03 -381.476951 0.000000 BFGS: 273 12:28:04 -381.476951 0.000000 BFGS: 274 12:28:04 -381.476951 0.000000 BFGS: 275 12:28:04 -381.476951 0.000000 BFGS: 276 12:28:04 -381.476951 0.000000 BFGS: 277 12:28:04 -381.476951 0.000000 BFGS: 278 12:28:04 -381.476951 0.000000 BFGS: 279 12:28:04 -381.476951 0.000000 BFGS: 280 12:28:04 -381.476951 0.000000 BFGS: 281 12:28:04 -381.476951 0.000000 BFGS: 282 12:28:04 -381.476951 0.000000 BFGS: 283 12:28:05 -381.476951 0.000000 BFGS: 284 12:28:05 -381.476951 0.000000 BFGS: 285 12:28:05 -381.476951 0.000000 BFGS: 286 12:28:05 -381.476951 0.000000 BFGS: 287 12:28:05 -381.476951 0.000000 BFGS: 288 12:28:05 -381.476951 0.000000 BFGS: 289 12:28:05 -381.476951 0.000000 BFGS: 290 12:28:05 -381.476951 0.000000 BFGS: 291 12:28:05 -381.476951 0.000000 BFGS: 292 12:28:05 -381.476951 0.000000 BFGS: 293 12:28:06 -381.476951 0.000000 BFGS: 294 12:28:06 -381.476951 0.000000 BFGS: 295 12:28:06 -381.476951 0.000000 BFGS: 296 12:28:06 -381.476951 0.000000 BFGS: 297 12:28:06 -381.476951 0.000000 BFGS: 298 12:28:06 -381.476951 0.000000 BFGS: 299 12:28:07 -381.476951 0.000000 BFGS: 300 12:28:07 -381.476951 0.000000 BFGS: 301 12:28:07 -381.476951 0.000000 BFGS: 302 12:28:07 -381.476951 0.000000 BFGS: 303 12:28:07 -381.476951 0.000000 BFGS: 304 12:28:07 -381.476951 0.000000 BFGS: 305 12:28:07 -381.476951 0.000000 BFGS: 306 12:28:07 -381.476951 0.000000 BFGS: 307 12:28:07 -381.476951 0.000000 BFGS: 308 12:28:07 -381.476951 0.000000 BFGS: 309 12:28:08 -381.476951 0.000000 BFGS: 310 12:28:08 -381.476951 0.000000 BFGS: 311 12:28:08 -381.476951 0.000000 BFGS: 312 12:28:08 -381.476951 0.000000 BFGS: 313 12:28:08 -381.476951 0.000000 BFGS: 314 12:28:08 -381.476951 0.000000 BFGS: 315 12:28:08 -381.476951 0.000000 BFGS: 316 12:28:08 -381.476951 0.000000 BFGS: 317 12:28:08 -381.476951 0.000000 BFGS: 318 12:28:08 -381.476951 0.000000 BFGS: 319 12:28:08 -381.476951 0.000000 BFGS: 320 12:28:08 -381.476951 0.000000 BFGS: 321 12:28:09 -381.476951 0.000000 BFGS: 322 12:28:09 -381.476951 0.000000 BFGS: 323 12:28:09 -381.476951 0.000000 BFGS: 324 12:28:09 -381.476951 0.000000 BFGS: 325 12:28:09 -381.476951 0.000000 BFGS: 326 12:28:10 -381.476951 0.000000 BFGS: 327 12:28:10 -381.476951 0.000000 BFGS: 328 12:28:10 -381.476951 0.000000 BFGS: 329 12:28:10 -381.476951 0.000000 BFGS: 330 12:28:10 -381.476951 0.000000 BFGS: 331 12:28:10 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-381.476951 0.000000 BFGS: 407 12:28:17 -381.476951 0.000000 BFGS: 408 12:28:17 -381.476951 0.000000 BFGS: 409 12:28:17 -381.476951 0.000000 BFGS: 410 12:28:17 -381.476951 0.000000 BFGS: 411 12:28:17 -381.476951 0.000000 BFGS: 412 12:28:17 -381.476951 0.000000 BFGS: 413 12:28:17 -381.476951 0.000000 BFGS: 414 12:28:17 -381.476951 0.000000 BFGS: 415 12:28:17 -381.476951 0.000000 BFGS: 416 12:28:17 -381.476951 0.000000 BFGS: 417 12:28:17 -381.476951 0.000000 BFGS: 418 12:28:17 -381.476951 0.000000 BFGS: 419 12:28:18 -381.476951 0.000000 BFGS: 420 12:28:18 -381.476951 0.000000 BFGS: 421 12:28:18 -381.476951 0.000000 BFGS: 422 12:28:18 -381.476951 0.000000 BFGS: 423 12:28:18 -381.476951 0.000000 BFGS: 424 12:28:18 -381.476951 0.000000 BFGS: 425 12:28:18 -381.476951 0.000000 BFGS: 426 12:28:18 -381.476951 0.000000 BFGS: 427 12:28:18 -381.476951 0.000000 BFGS: 428 12:28:18 -381.476951 0.000000 BFGS: 429 12:28:18 -381.476951 0.000000 BFGS: 430 12:28:18 -381.476951 0.000000 BFGS: 431 12:28:18 -381.476951 0.000000 BFGS: 432 12:28:18 -381.476951 0.000000 BFGS: 433 12:28:18 -381.476951 0.000000 BFGS: 434 12:28:18 -381.476951 0.000000 BFGS: 435 12:28:19 -381.476951 0.000000 BFGS: 436 12:28:19 -381.476951 0.000000 BFGS: 437 12:28:19 -381.476951 0.000000 BFGS: 438 12:28:19 -381.476951 0.000000 BFGS: 439 12:28:19 -381.476951 0.000000 BFGS: 440 12:28:19 -381.476951 0.000000 BFGS: 441 12:28:19 -381.476951 0.000000 BFGS: 442 12:28:19 -381.476951 0.000000 BFGS: 443 12:28:19 -381.476951 0.000000 BFGS: 444 12:28:19 -381.476951 0.000000 BFGS: 445 12:28:19 -381.476951 0.000000 BFGS: 446 12:28:19 -381.476951 0.000000 BFGS: 447 12:28:19 -381.476951 0.000000 BFGS: 448 12:28:19 -381.476951 0.000000 BFGS: 449 12:28:19 -381.476951 0.000000 BFGS: 450 12:28:19 -381.476951 0.000000 BFGS: 451 12:28:20 -381.476951 0.000000 BFGS: 452 12:28:20 -381.476951 0.000000 BFGS: 453 12:28:20 -381.476951 0.000000 BFGS: 454 12:28:20 -381.476951 0.000000 BFGS: 455 12:28:20 -381.476951 0.000000 BFGS: 456 12:28:20 -381.476951 0.000000 BFGS: 457 12:28:20 -381.476951 0.000000 BFGS: 458 12:28:20 -381.476951 0.000000 BFGS: 459 12:28:20 -381.476951 0.000000 BFGS: 460 12:28:20 -381.476951 0.000000 BFGS: 461 12:28:20 -381.476951 0.000000 BFGS: 462 12:28:20 -381.476951 0.000000 BFGS: 463 12:28:20 -381.476951 0.000000 BFGS: 464 12:28:20 -381.476951 0.000000 BFGS: 465 12:28:21 -381.476951 0.000000 BFGS: 466 12:28:21 -381.476951 0.000000 BFGS: 467 12:28:21 -381.476951 0.000000 BFGS: 468 12:28:21 -381.476951 0.000000 BFGS: 469 12:28:21 -381.476951 0.000000 BFGS: 470 12:28:21 -381.476951 0.000000 BFGS: 471 12:28:21 -381.476951 0.000000 BFGS: 472 12:28:21 -381.476951 0.000000 BFGS: 473 12:28:21 -381.476951 0.000000 BFGS: 474 12:28:21 -381.476951 0.000000 BFGS: 475 12:28:21 -381.476951 0.000000 BFGS: 476 12:28:21 -381.476951 0.000000 BFGS: 477 12:28:21 -381.476951 0.000000 BFGS: 478 12:28:21 -381.476951 0.000000 BFGS: 479 12:28:21 -381.476951 0.000000 BFGS: 480 12:28:22 -381.476951 0.000000 BFGS: 481 12:28:22 -381.476951 0.000000 BFGS: 482 12:28:22 -381.476951 0.000000 BFGS: 483 12:28:22 -381.476951 0.000000 BFGS: 484 12:28:22 -381.476951 0.000000 BFGS: 485 12:28:22 -381.476951 0.000000 BFGS: 486 12:28:22 -381.476951 0.000000 BFGS: 487 12:28:22 -381.476951 0.000000 BFGS: 488 12:28:22 -381.476951 0.000000 BFGS: 489 12:28:22 -381.476951 0.000000 BFGS: 490 12:28:22 -381.476951 0.000000 BFGS: 491 12:28:22 -381.476951 0.000000 BFGS: 492 12:28:22 -381.476951 0.000000 BFGS: 493 12:28:22 -381.476951 0.000000 BFGS: 494 12:28:22 -381.476951 0.000000 BFGS: 495 12:28:23 -381.476951 0.000000 BFGS: 496 12:28:23 -381.476951 0.000000 BFGS: 497 12:28:23 -381.476951 0.000000 BFGS: 498 12:28:23 -381.476951 0.000000 BFGS: 499 12:28:23 -381.476951 0.000000 BFGS: 500 12:28:23 -381.476951 0.000000 BFGS: 501 12:28:23 -381.476951 0.000000 BFGS: 502 12:28:23 -381.476951 0.000000 Minimization converged after 502 steps. Maximum force component: 9.689489833604777e-09 eV/Angstrom Maximum stress component: 1.2886116376404281e-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. 0.10540941 0.9822112 ] [0.5 0.89459059 0.4822112 ] [0. 0.00530452 0.82631954] [0.5 0.99469548 0.32631954] [0. 0.40563391 0.60491739] [0.5 0.59436609 0.10491739] [0. 0.09436609 0.22380026] [0.5 0.90563391 0.72380026] [0. 0.70294507 0.99626255] [0.5 0.29705493 0.49626255] [0. 0.59546315 0.20992894] [0.5 0.40453685 0.70992894] [0. 0.49469548 0.00239811] [0.5 0.50530452 0.50239811] [0. 0.59365542 0.3946137 ] [0.5 0.40634458 0.8946137 ] [0. 0.68245297 0.67844799] [0.5 0.31754703 0.17844799] [0. 0.39459059 0.84650645] [0.5 0.60540941 0.34650645] [0. 0.25 0.41435882] [0.5 0.75 0.91435882] [0. 0.79705493 0.8324551 ] [0.5 0.20294507 0.3324551 ] [0. 0.81754703 0.15026966] [0.5 0.18245297 0.65026966] [0. 0.12337895 0.67900649] [0.5 0.87662105 0.17900649] [0. 0.90634458 0.43410395] [0.5 0.09365542 0.93410395] [0. 0.90453685 0.61878871] [0.5 0.09546315 0.11878871] [0. 0.37662105 0.14971116] [0.5 0.62337895 0.64971116] [0.21697495 0.08025909 0.40200319] [0.28302505 0.91974091 0.90200319] [0.71697495 0.91974091 0.90200319] [0.78302505 0.08025909 0.40200319] [0.19909193 0.2782129 0.27423655] [0.30090807 0.7217871 0.77423655] [0.69909193 0.7217871 0.77423655] [0.80090807 0.2782129 0.27423655] [0.21170304 0.51509876 0.743699 ] [0.28829696 0.48490124 0.243699 ] [0.71170304 0.48490124 0.243699 ] [0.78829696 0.51509876 0.743699 ] [0.21697495 0.41974091 0.42671445] [0.28302505 0.58025909 0.92671445] [0.71697495 0.58025909 0.92671445] [0.78302505 0.41974091 0.42671445] [0.21608084 0.29295295 0.73173589] [0.28391916 0.70704705 0.23173589] [0.71608084 0.70704705 0.23173589] [0.78391916 0.29295295 0.73173589] [0.19351839 0.58756326 0.55105136] [0.30648161 0.41243674 0.05105136] [0.69351839 0.41243674 0.05105136] [0.80648161 0.58756326 0.55105136] [0.19909193 0.22178709 0.5544811 ] [0.30090807 0.77821291 0.0544811 ] [0.69909193 0.77821291 0.0544811 ] [0.80090807 0.22178709 0.5544811 ] [0.21170304 0.98490124 0.08501865] [0.28829696 0.01509876 0.58501865] [0.71170304 0.01509876 0.58501865] [0.78829696 0.98490124 0.08501865] [0.25381014 0.25 0.91435882] [0.24618986 0.75 0.41435882] [0.75381014 0.75 0.41435882] [0.74618986 0.25 0.91435882] [0.19351839 0.91243674 0.27766629] [0.30648161 0.08756326 0.77766629] [0.69351839 0.08756326 0.77766629] [0.80648161 0.91243674 0.27766629] [0.21608084 0.20704705 0.09698176] [0.28391916 0.79295295 0.59698176] [0.71608084 0.79295295 0.59698176] [0.78391916 0.20704705 0.09698176] [0. 0.74036045 0.51568033] [0.5 0.25963955 0.01568033] [0. 0.9031442 0.97282344] [0.5 0.0968558 0.47282344] [0. 0.06944962 0.52174611] [0.5 0.93055038 0.02174611] [0. 0.20081962 0.8327202 ] [0.5 0.79918038 0.3327202 ] [0. 0.75963955 0.31303732] [0.5 0.24036045 0.81303732] [0. 0.5968558 0.85589421] [0.5 0.4031442 0.35589421] [0. 0.43055038 0.30697154] [0.5 0.56944962 0.80697154] [0. 0.29918038 0.99599744] [0.5 0.70081962 0.49599744] [0.19932903 0.90390336 0.73890789] [0.30067097 0.09609664 0.23890789] [0.69932903 0.09609664 0.23890789] [0.80067097 0.90390336 0.73890789] [0.19932903 0.59609664 0.08980976] [0.30067097 0.40390336 0.58980976] [0.69932903 0.40390336 0.58980976] [0.80067097 0.59609664 0.08980976]] cellpar = Cell([8.014083058953265, 12.5649160622541, 14.564711579736503]) forces = [[-3.95124801e-31 -1.72691543e-09 -1.23578691e-09] [ 0.00000000e+00 1.72691543e-09 -1.23578691e-09] [ 1.58049920e-30 -1.52515937e-09 -2.12222355e-09] [-3.16099841e-30 1.52515937e-09 -2.12222355e-09] [ 0.00000000e+00 -4.01379722e-10 8.13740109e-09] [ 0.00000000e+00 4.01379722e-10 8.13740109e-09] [ 0.00000000e+00 -6.88141151e-10 9.39686491e-09] [ 0.00000000e+00 6.88141151e-10 9.39686491e-09] [ 3.95124801e-31 -1.23389860e-09 6.55463830e-10] [ 0.00000000e+00 1.23389860e-09 6.55463830e-10] [-1.58049920e-30 1.56801709e-09 -1.94762101e-09] [ 3.16099841e-30 -1.56801709e-09 -1.94762101e-09] [ 9.87812003e-32 -1.04052435e-09 -2.37898992e-09] [ 0.00000000e+00 1.04052435e-09 -2.37898992e-09] [ 3.95124801e-31 1.04683436e-09 -1.10440466e-09] [ 0.00000000e+00 -1.04683436e-09 -1.10440466e-09] [ 0.00000000e+00 1.00039044e-09 2.79460313e-10] [ 0.00000000e+00 -1.00039044e-09 2.79460313e-10] [-7.90249602e-31 -2.66214587e-09 -1.24505620e-09] [ 1.58049920e-30 2.66214587e-09 -1.24505620e-09] [-7.90249602e-31 -9.68948983e-09 -1.57697814e-09] [ 1.58049920e-30 9.68948983e-09 -1.57697814e-09] [ 1.58049920e-30 -1.82368575e-09 8.50096732e-10] [-3.16099841e-30 1.82368575e-09 8.50096732e-10] [ 0.00000000e+00 2.47408139e-09 -5.06204639e-10] [ 0.00000000e+00 -2.47408139e-09 -5.06204639e-10] [-1.58049920e-30 1.32074453e-09 -1.88642368e-09] [ 1.58049920e-30 -1.32074453e-09 -1.88642368e-09] [-7.90249602e-31 8.82287487e-10 -1.09839247e-09] [ 1.58049920e-30 -8.82287487e-10 -1.09839247e-09] [ 0.00000000e+00 3.62039993e-10 -1.54342651e-09] [ 0.00000000e+00 -3.62039993e-10 -1.54342651e-09] [-1.97562401e-31 2.03415139e-09 -1.85677746e-09] [ 0.00000000e+00 -2.03415139e-09 -1.85677746e-09] [ 3.10016085e-09 -2.08999759e-09 7.82343016e-10] [-3.10016085e-09 2.08999759e-09 7.82343016e-10] [ 3.10016085e-09 2.08999759e-09 7.82343016e-10] [-3.10016085e-09 -2.08999759e-09 7.82343016e-10] [-4.69227798e-10 1.89136461e-09 -5.53341395e-10] [ 4.69227798e-10 -1.89136461e-09 -5.53341395e-10] [-4.69227798e-10 -1.89136461e-09 -5.53341395e-10] [ 4.69227798e-10 1.89136461e-09 -5.53341395e-10] [ 1.33736934e-09 -8.31511413e-10 2.30234317e-09] [-1.33736934e-09 8.31511413e-10 2.30234317e-09] [ 1.33736934e-09 8.31511413e-10 2.30234317e-09] [-1.33736934e-09 -8.31511413e-10 2.30234317e-09] [-3.23543321e-09 -2.69556002e-09 8.46911345e-10] [ 3.23543321e-09 2.69556002e-09 8.46911345e-10] [-3.23543321e-09 2.69556002e-09 8.46911345e-10] [ 3.23543321e-09 -2.69556002e-09 8.46911345e-10] [ 1.84538955e-09 -1.20405951e-09 4.24384000e-10] [-1.84538955e-09 1.20405951e-09 4.24384000e-10] [ 1.84538955e-09 1.20405951e-09 4.24384000e-10] [-1.84538955e-09 -1.20405951e-09 4.24384000e-10] [-1.46465673e-09 -2.52508636e-10 -4.21670958e-10] [ 1.46465673e-09 2.52508636e-10 -4.21670958e-10] [-1.46465673e-09 2.52508636e-10 -4.21670958e-10] [ 1.46465673e-09 -2.52508636e-10 -4.21670958e-10] [ 5.45338920e-10 1.31467761e-09 -6.88049651e-10] [-5.45338920e-10 -1.31467761e-09 -6.88049651e-10] [ 5.45338920e-10 -1.31467761e-09 -6.88049651e-10] [-5.45338920e-10 1.31467761e-09 -6.88049651e-10] [-1.58244922e-10 2.21415636e-10 8.79541330e-10] [ 1.58244922e-10 -2.21415636e-10 8.79541330e-10] [-1.58244922e-10 -2.21415636e-10 8.79541330e-10] [ 1.58244922e-10 2.21415636e-10 8.79541330e-10] [-6.69360901e-10 -1.35483582e-09 -1.06297736e-10] [ 6.69360901e-10 1.35483582e-09 -1.06297736e-10] [-6.69360901e-10 1.35483582e-09 -1.06297736e-10] [ 6.69360901e-10 -1.35483582e-09 -1.06297736e-10] [ 5.72600308e-10 5.10477141e-10 -7.18249649e-10] [-5.72600308e-10 -5.10477141e-10 -7.18249649e-10] [ 5.72600308e-10 -5.10477141e-10 -7.18249649e-10] [-5.72600308e-10 5.10477141e-10 -7.18249649e-10] [-1.85174573e-09 -9.23051869e-10 9.13098630e-10] [ 1.85174573e-09 9.23051869e-10 9.13098630e-10] [-1.85174573e-09 9.23051869e-10 9.13098630e-10] [ 1.85174573e-09 -9.23051869e-10 9.13098630e-10] [ 0.00000000e+00 7.09980982e-10 -1.05755764e-09] [ 0.00000000e+00 -7.09980982e-10 -1.05755764e-09] [ 1.58049920e-30 -2.63515832e-10 7.51786651e-10] [-1.58049920e-30 2.63515832e-10 7.51786651e-10] [-7.90249602e-31 1.66933326e-09 -2.16951927e-09] [ 1.58049920e-30 -1.66933326e-09 -2.16951927e-09] [ 3.95124801e-31 -1.98619824e-09 -1.11439040e-09] [ 0.00000000e+00 1.98619824e-09 -1.11439040e-09] [-5.43296601e-31 1.23189584e-09 -1.03166988e-09] [ 0.00000000e+00 -1.23189584e-09 -1.03166988e-09] [-7.90249602e-31 -1.04624221e-09 7.22566148e-10] [ 0.00000000e+00 1.04624221e-09 7.22566148e-10] [-7.90249602e-31 3.03251530e-09 -1.86120434e-09] [ 7.90249602e-31 -3.03251530e-09 -1.86120434e-09] [-5.92687202e-31 -9.48714771e-10 -4.19618331e-10] [ 0.00000000e+00 9.48714771e-10 -4.19618331e-10] [-9.10661027e-10 -2.23495463e-09 -3.41236616e-10] [ 9.10661027e-10 2.23495463e-09 -3.41236616e-10] [-9.10661027e-10 2.23495463e-09 -3.41236616e-10] [ 9.10661027e-10 -2.23495463e-09 -3.41236616e-10] [ 2.85537585e-10 -1.74973389e-09 -6.38472664e-10] [-2.85537585e-10 1.74973389e-09 -6.38472664e-10] [ 2.85537585e-10 1.74973389e-09 -6.38472664e-10] [-2.85537585e-10 -1.74973389e-09 -6.38472664e-10]] stress = [-2.23733697e-12 1.28861164e-11 -7.87164390e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7399701048120075 =============================================== 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.