element(s): ['Al', 'Co'] AFLOW prototype label: A13B4_oP102_31_17a11b_8a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12', 'y13', 'z13', 'y14', 'z14', 'y15', 'z15', 'y16', 'z16', 'y17', 'z17', 'y18', 'z18', 'y19', 'z19', 'y20', 'z20', 'y21', 'z21', 'y22', 'z22', 'y23', 'z23', 'y24', 'z24', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1022', '1.5224877', '1.769038', '0.1011673', '0.97861122', '0.005907809', '0.81730305', '0.40402253', '0.58855075', '0.098056443', '0.2427526', '0.69667502', '0.99042811', '0.59340031', '0.20386975', '0.49547394', '0.010532839', '0.59091981', '0.38902013', '0.6759425', '0.67409496', '0.39844752', '0.85020098', '0.2491158', '0.4135078', '0.80466139', '0.83536862', '0.82027818', '0.15344215', '0.13619229', '0.67044287', '0.90909543', '0.44046457', '0.90610224', '0.62584975', '0.36488099', '0.1579156', '0.73105905', '0.51651475', '0.89499554', '0.99803248', '0.087421246', '0.51531602', '0.20016574', '0.82354083', '0.76869925', '0.31231485', '0.60520464', '0.83050491', '0.41286031', '0.31323888', '0.30011811', '0.005120395', '0.23095451', '0.079065091', '0.40639367', '0.22059641', '0.27857581', '0.27943365', '0.21909677', '0.51495961', '0.73616532', '0.22912558', '0.41984136', '0.42300738', '0.22081182', '0.29520281', '0.73110265', '0.20993895', '0.59121694', '0.54524507', '0.21956195', '0.22205322', '0.54866436', '0.21842993', '0.98436671', '0.093447887', '0.25050747', '0.24941434', '0.91443499', '0.20754423', '0.90901429', '0.28287428', '0.22055533', '0.20456323', '0.097947686', '0.2227616', '0.90680105', '0.73763771', '0.22207764', '0.59360336', '0.091325933'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== 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 16:19:24 -385.949785 1.1250 BFGS: 1 16:19:24 -386.335431 0.9304 BFGS: 2 16:19:25 -387.162689 0.4606 BFGS: 3 16:19:25 -387.487479 0.5236 BFGS: 4 16:19:25 -387.573061 0.4120 BFGS: 5 16:19:25 -387.800419 0.3599 BFGS: 6 16:19:25 -387.867235 0.3612 BFGS: 7 16:19:25 -387.960470 0.4403 BFGS: 8 16:19:25 -388.055834 0.4435 BFGS: 9 16:19:25 -388.158736 0.4379 BFGS: 10 16:19:26 -388.252557 0.3339 BFGS: 11 16:19:26 -388.337611 0.3306 BFGS: 12 16:19:26 -388.409964 0.3606 BFGS: 13 16:19:26 -388.473691 0.3457 BFGS: 14 16:19:26 -388.531437 0.3573 BFGS: 15 16:19:26 -388.576203 0.3300 BFGS: 16 16:19:26 -388.620131 0.3077 BFGS: 17 16:19:27 -388.662039 0.2649 BFGS: 18 16:19:27 -388.700754 0.2542 BFGS: 19 16:19:27 -388.737588 0.3158 BFGS: 20 16:19:27 -388.774523 0.3509 BFGS: 21 16:19:27 -388.812724 0.3717 BFGS: 22 16:19:28 -388.852316 0.4128 BFGS: 23 16:19:28 -388.893001 0.4443 BFGS: 24 16:19:28 -388.934385 0.4615 BFGS: 25 16:19:28 -388.976113 0.4661 BFGS: 26 16:19:28 -389.017908 0.4587 BFGS: 27 16:19:28 -389.059571 0.4384 BFGS: 28 16:19:29 -389.100972 0.4038 BFGS: 29 16:19:29 -389.142056 0.3515 BFGS: 30 16:19:29 -389.182759 0.2784 BFGS: 31 16:19:29 -389.222660 0.2164 BFGS: 32 16:19:29 -389.258937 0.2299 BFGS: 33 16:19:30 -389.290058 0.2220 BFGS: 34 16:19:30 -389.331426 0.2750 BFGS: 35 16:19:30 -389.360797 0.2397 BFGS: 36 16:19:30 -389.388889 0.1484 BFGS: 37 16:19:30 -389.407207 0.1619 BFGS: 38 16:19:30 -389.423391 0.1522 BFGS: 39 16:19:30 -389.438449 0.1900 BFGS: 40 16:19:31 -389.456281 0.1659 BFGS: 41 16:19:31 -389.474561 0.1563 BFGS: 42 16:19:31 -389.490699 0.1516 BFGS: 43 16:19:31 -389.506617 0.1532 BFGS: 44 16:19:31 -389.525427 0.1916 BFGS: 45 16:19:31 -389.546549 0.1703 BFGS: 46 16:19:31 -389.564410 0.1626 BFGS: 47 16:19:31 -389.579739 0.1830 BFGS: 48 16:19:31 -389.595226 0.1379 BFGS: 49 16:19:31 -389.611832 0.1363 BFGS: 50 16:19:31 -389.627319 0.1330 BFGS: 51 16:19:31 -389.639440 0.1375 BFGS: 52 16:19:31 -389.649473 0.1357 BFGS: 53 16:19:31 -389.659408 0.1291 BFGS: 54 16:19:31 -389.667553 0.1270 BFGS: 55 16:19:31 -389.672510 0.1255 BFGS: 56 16:19:32 -389.676013 0.1234 BFGS: 57 16:19:32 -389.680031 0.1212 BFGS: 58 16:19:32 -389.685106 0.1177 BFGS: 59 16:19:32 -389.690002 0.1149 BFGS: 60 16:19:32 -389.694060 0.1129 BFGS: 61 16:19:32 -389.698241 0.1115 BFGS: 62 16:19:32 -389.703722 0.1095 BFGS: 63 16:19:32 -389.709198 0.1070 BFGS: 64 16:19:32 -389.714349 0.1040 BFGS: 65 16:19:32 -389.719346 0.1018 BFGS: 66 16:19:32 -389.724443 0.1041 BFGS: 67 16:19:32 -389.729833 0.1056 BFGS: 68 16:19:32 -389.735524 0.1064 BFGS: 69 16:19:32 -389.741457 0.1068 BFGS: 70 16:19:33 -389.747555 0.1068 BFGS: 71 16:19:33 -389.753751 0.1066 BFGS: 72 16:19:33 -389.759987 0.1107 BFGS: 73 16:19:33 -389.766223 0.1148 BFGS: 74 16:19:33 -389.772426 0.1174 BFGS: 75 16:19:33 -389.778574 0.1189 BFGS: 76 16:19:33 -389.784654 0.1194 BFGS: 77 16:19:33 -389.790653 0.1190 BFGS: 78 16:19:34 -389.796565 0.1179 BFGS: 79 16:19:34 -389.802378 0.1163 BFGS: 80 16:19:34 -389.808089 0.1149 BFGS: 81 16:19:34 -389.813702 0.1138 BFGS: 82 16:19:34 -389.819216 0.1123 BFGS: 83 16:19:34 -389.824631 0.1103 BFGS: 84 16:19:34 -389.829942 0.1081 BFGS: 85 16:19:34 -389.835143 0.1055 BFGS: 86 16:19:35 -389.840246 0.1026 BFGS: 87 16:19:35 -389.845251 0.0994 BFGS: 88 16:19:35 -389.850161 0.0959 BFGS: 89 16:19:35 -389.854975 0.0922 BFGS: 90 16:19:35 -389.859696 0.0882 BFGS: 91 16:19:35 -389.864325 0.0859 BFGS: 92 16:19:35 -389.868863 0.0847 BFGS: 93 16:19:36 -389.873312 0.0834 BFGS: 94 16:19:36 -389.877674 0.0821 BFGS: 95 16:19:36 -389.881950 0.0809 BFGS: 96 16:19:36 -389.886142 0.0796 BFGS: 97 16:19:36 -389.890254 0.0783 BFGS: 98 16:19:36 -389.894287 0.0770 BFGS: 99 16:19:36 -389.898244 0.0757 BFGS: 100 16:19:36 -389.902128 0.0743 BFGS: 101 16:19:36 -389.905943 0.0730 BFGS: 102 16:19:36 -389.909686 0.0740 BFGS: 103 16:19:36 -389.913356 0.0750 BFGS: 104 16:19:36 -389.916962 0.0760 BFGS: 105 16:19:36 -389.920514 0.0769 BFGS: 106 16:19:37 -389.924016 0.0779 BFGS: 107 16:19:37 -389.927470 0.0788 BFGS: 108 16:19:37 -389.930886 0.0797 BFGS: 109 16:19:37 -389.934268 0.0806 BFGS: 110 16:19:37 -389.937621 0.0815 BFGS: 111 16:19:37 -389.940949 0.0824 BFGS: 112 16:19:37 -389.944260 0.0833 BFGS: 113 16:19:37 -389.947557 0.0842 BFGS: 114 16:19:37 -389.950846 0.0850 BFGS: 115 16:19:37 -389.954133 0.0859 BFGS: 116 16:19:37 -389.957423 0.0868 BFGS: 117 16:19:37 -389.960721 0.0877 BFGS: 118 16:19:37 -389.964032 0.0900 BFGS: 119 16:19:37 -389.967361 0.0951 BFGS: 120 16:19:37 -389.970714 0.1004 BFGS: 121 16:19:37 -389.974092 0.1060 BFGS: 122 16:19:38 -389.977501 0.1118 BFGS: 123 16:19:38 -389.980943 0.1178 BFGS: 124 16:19:38 -389.984421 0.1239 BFGS: 125 16:19:38 -389.987935 0.1302 BFGS: 126 16:19:38 -389.991488 0.1365 BFGS: 127 16:19:38 -389.995079 0.1429 BFGS: 128 16:19:38 -389.998709 0.1493 BFGS: 129 16:19:38 -390.002378 0.1556 BFGS: 130 16:19:38 -390.006090 0.1617 BFGS: 131 16:19:38 -390.009825 0.1676 BFGS: 132 16:19:38 -390.013582 0.1733 BFGS: 133 16:19:38 -390.017369 0.1788 BFGS: 134 16:19:38 -390.021185 0.1839 BFGS: 135 16:19:39 -390.025028 0.1888 BFGS: 136 16:19:39 -390.028900 0.1933 BFGS: 137 16:19:39 -390.032800 0.1975 BFGS: 138 16:19:39 -390.036729 0.2013 BFGS: 139 16:19:39 -390.040688 0.2047 BFGS: 140 16:19:39 -390.044677 0.2076 BFGS: 141 16:19:39 -390.048698 0.2102 BFGS: 142 16:19:39 -390.052752 0.2123 BFGS: 143 16:19:39 -390.056839 0.2139 BFGS: 144 16:19:39 -390.060960 0.2151 BFGS: 145 16:19:40 -390.065117 0.2159 BFGS: 146 16:19:40 -390.069311 0.2161 BFGS: 147 16:19:40 -390.073542 0.2159 BFGS: 148 16:19:40 -390.077814 0.2152 BFGS: 149 16:19:40 -390.082127 0.2141 BFGS: 150 16:19:40 -390.086484 0.2125 BFGS: 151 16:19:40 -390.090887 0.2104 BFGS: 152 16:19:40 -390.095341 0.2079 BFGS: 153 16:19:40 -390.099849 0.2049 BFGS: 154 16:19:40 -390.104416 0.2015 BFGS: 155 16:19:41 -390.109048 0.2002 BFGS: 156 16:19:41 -390.113737 0.2043 BFGS: 157 16:19:41 -390.118481 0.2084 BFGS: 158 16:19:41 -390.123288 0.2124 BFGS: 159 16:19:41 -390.128157 0.2163 BFGS: 160 16:19:41 -390.133099 0.2202 BFGS: 161 16:19:41 -390.138117 0.2238 BFGS: 162 16:19:41 -390.143225 0.2271 BFGS: 163 16:19:41 -390.148427 0.2302 BFGS: 164 16:19:41 -390.153747 0.2327 BFGS: 165 16:19:41 -390.159189 0.2347 BFGS: 166 16:19:41 -390.164789 0.2359 BFGS: 167 16:19:42 -390.170551 0.2363 BFGS: 168 16:19:42 -390.176534 0.2356 BFGS: 169 16:19:42 -390.182736 0.2335 BFGS: 170 16:19:42 -390.189268 0.2299 BFGS: 171 16:19:42 -390.196104 0.2243 BFGS: 172 16:19:42 -390.203491 0.2210 BFGS: 173 16:19:42 -390.211299 0.2225 BFGS: 174 16:19:42 -390.220188 0.2223 BFGS: 175 16:19:42 -390.229627 0.2198 BFGS: 176 16:19:42 -390.240219 0.2133 BFGS: 177 16:19:42 -390.252374 0.2000 BFGS: 178 16:19:42 -390.266032 0.1709 BFGS: 179 16:19:42 -390.279320 0.1467 BFGS: 180 16:19:42 -390.287569 0.1467 BFGS: 181 16:19:42 -390.297519 0.1469 BFGS: 182 16:19:42 -390.308523 0.1465 BFGS: 183 16:19:42 -390.320069 0.1464 BFGS: 184 16:19:43 -390.332134 0.1456 BFGS: 185 16:19:43 -390.344258 0.1453 BFGS: 186 16:19:43 -390.356622 0.1440 BFGS: 187 16:19:43 -390.368658 0.1431 BFGS: 188 16:19:43 -390.380413 0.1410 BFGS: 189 16:19:43 -390.390916 0.1395 BFGS: 190 16:19:43 -390.400282 0.1354 BFGS: 191 16:19:43 -390.406461 0.1348 BFGS: 192 16:19:43 -390.413984 0.1332 BFGS: 193 16:19:43 -390.419770 0.1327 BFGS: 194 16:19:43 -390.425010 0.1320 BFGS: 195 16:19:43 -390.430413 0.1313 BFGS: 196 16:19:43 -390.435463 0.1304 BFGS: 197 16:19:43 -390.443696 0.1291 BFGS: 198 16:19:43 -390.449414 0.1284 BFGS: 199 16:19:44 -390.454783 0.1279 BFGS: 200 16:19:44 -390.460070 0.1275 BFGS: 201 16:19:44 -390.465365 0.1271 BFGS: 202 16:19:44 -390.470723 0.1268 BFGS: 203 16:19:44 -390.476185 0.1264 BFGS: 204 16:19:44 -390.481778 0.1261 BFGS: 205 16:19:44 -390.487525 0.1259 BFGS: 206 16:19:44 -390.493461 0.1256 BFGS: 207 16:19:44 -390.499565 0.1254 BFGS: 208 16:19:44 -390.505890 0.1252 BFGS: 209 16:19:44 -390.512421 0.1250 BFGS: 210 16:19:44 -390.519145 0.1248 BFGS: 211 16:19:44 -390.526054 0.1247 BFGS: 212 16:19:45 -390.533140 0.1245 BFGS: 213 16:19:45 -390.540397 0.1243 BFGS: 214 16:19:45 -390.547817 0.1241 BFGS: 215 16:19:45 -390.555415 0.1239 BFGS: 216 16:19:45 -390.563264 0.1236 BFGS: 217 16:19:45 -390.571454 0.1255 BFGS: 218 16:19:45 -390.579786 0.1321 BFGS: 219 16:19:45 -390.587787 0.1377 BFGS: 220 16:19:45 -390.595563 0.1419 BFGS: 221 16:19:45 -390.603325 0.1444 BFGS: 222 16:19:45 -390.611279 0.1444 BFGS: 223 16:19:45 -390.619393 0.1412 BFGS: 224 16:19:45 -390.625746 0.1360 BFGS: 225 16:19:45 -390.631366 0.1294 BFGS: 226 16:19:45 -390.636630 0.1216 BFGS: 227 16:19:45 -390.641684 0.1187 BFGS: 228 16:19:45 -390.646590 0.1182 BFGS: 229 16:19:45 -390.651375 0.1177 BFGS: 230 16:19:46 -390.656050 0.1171 BFGS: 231 16:19:46 -390.660621 0.1188 BFGS: 232 16:19:46 -390.665095 0.1208 BFGS: 233 16:19:46 -390.669481 0.1224 BFGS: 234 16:19:46 -390.673797 0.1237 BFGS: 235 16:19:46 -390.678066 0.1245 BFGS: 236 16:19:46 -390.682323 0.1251 BFGS: 237 16:19:46 -390.686611 0.1253 BFGS: 238 16:19:46 -390.690986 0.1252 BFGS: 239 16:19:46 -390.695508 0.1248 BFGS: 240 16:19:46 -390.700254 0.1240 BFGS: 241 16:19:46 -390.705292 0.1229 BFGS: 242 16:19:46 -390.710697 0.1213 BFGS: 243 16:19:46 -390.716539 0.1192 BFGS: 244 16:19:46 -390.722876 0.1164 BFGS: 245 16:19:46 -390.729728 0.1140 BFGS: 246 16:19:46 -390.736659 0.1150 BFGS: 247 16:19:46 -390.743711 0.1188 BFGS: 248 16:19:46 -390.750895 0.1205 BFGS: 249 16:19:46 -390.758202 0.1204 BFGS: 250 16:19:47 -390.765612 0.1188 BFGS: 251 16:19:47 -390.773070 0.1159 BFGS: 252 16:19:47 -390.780565 0.1131 BFGS: 253 16:19:47 -390.788068 0.1167 BFGS: 254 16:19:47 -390.795556 0.1194 BFGS: 255 16:19:47 -390.803007 0.1212 BFGS: 256 16:19:47 -390.810407 0.1222 BFGS: 257 16:19:47 -390.817743 0.1226 BFGS: 258 16:19:47 -390.825012 0.1226 BFGS: 259 16:19:47 -390.832210 0.1221 BFGS: 260 16:19:47 -390.839339 0.1214 BFGS: 261 16:19:47 -390.846402 0.1204 BFGS: 262 16:19:47 -390.853404 0.1193 BFGS: 263 16:19:47 -390.860417 0.1182 BFGS: 264 16:19:47 -390.867417 0.1204 BFGS: 265 16:19:47 -390.874385 0.1235 BFGS: 266 16:19:47 -390.881309 0.1268 BFGS: 267 16:19:47 -390.888206 0.1301 BFGS: 268 16:19:48 -390.895077 0.1334 BFGS: 269 16:19:48 -390.901946 0.1367 BFGS: 270 16:19:48 -390.908817 0.1400 BFGS: 271 16:19:48 -390.915712 0.1432 BFGS: 272 16:19:48 -390.922644 0.1462 BFGS: 273 16:19:48 -390.929629 0.1490 BFGS: 274 16:19:48 -390.936675 0.1515 BFGS: 275 16:19:48 -390.943784 0.1537 BFGS: 276 16:19:48 -390.950954 0.1556 BFGS: 277 16:19:48 -390.958185 0.1570 BFGS: 278 16:19:48 -390.965482 0.1580 BFGS: 279 16:19:48 -390.972850 0.1585 BFGS: 280 16:19:48 -390.980291 0.1583 BFGS: 281 16:19:48 -390.987808 0.1575 BFGS: 282 16:19:48 -390.995401 0.1559 BFGS: 283 16:19:48 -391.003071 0.1536 BFGS: 284 16:19:48 -391.010817 0.1592 BFGS: 285 16:19:48 -391.018638 0.1647 BFGS: 286 16:19:48 -391.026530 0.1698 BFGS: 287 16:19:49 -391.034493 0.1744 BFGS: 288 16:19:49 -391.042521 0.1781 BFGS: 289 16:19:49 -391.050616 0.1807 BFGS: 290 16:19:49 -391.058776 0.1820 BFGS: 291 16:19:49 -391.066984 0.1819 BFGS: 292 16:19:49 -391.075042 0.1799 BFGS: 293 16:19:49 -391.082889 0.1769 BFGS: 294 16:19:49 -391.090358 0.1734 BFGS: 295 16:19:49 -391.097412 0.1695 BFGS: 296 16:19:49 -391.104303 0.1627 BFGS: 297 16:19:49 -391.112617 0.1456 BFGS: 298 16:19:49 -391.121182 0.1281 BFGS: 299 16:19:49 -391.128523 0.1201 BFGS: 300 16:19:49 -391.135653 0.1130 BFGS: 301 16:19:49 -391.142125 0.1065 BFGS: 302 16:19:49 -391.148599 0.0951 BFGS: 303 16:19:49 -391.154424 0.0850 BFGS: 304 16:19:49 -391.160332 0.0691 BFGS: 305 16:19:49 -391.165431 0.0769 BFGS: 306 16:19:50 -391.170689 0.0821 BFGS: 307 16:19:50 -391.175043 0.0841 BFGS: 308 16:19:50 -391.178881 0.0734 BFGS: 309 16:19:50 -391.183098 0.0564 BFGS: 310 16:19:50 -391.187218 0.0518 BFGS: 311 16:19:50 -391.189891 0.0427 BFGS: 312 16:19:50 -391.192031 0.0356 BFGS: 313 16:19:50 -391.193711 0.0290 BFGS: 314 16:19:50 -391.194764 0.0260 BFGS: 315 16:19:50 -391.195522 0.0268 BFGS: 316 16:19:50 -391.196266 0.0235 BFGS: 317 16:19:50 -391.196948 0.0209 BFGS: 318 16:19:50 -391.197373 0.0208 BFGS: 319 16:19:50 -391.197624 0.0209 BFGS: 320 16:19:50 -391.197852 0.0203 BFGS: 321 16:19:50 -391.198118 0.0218 BFGS: 322 16:19:51 -391.198382 0.0205 BFGS: 323 16:19:51 -391.198621 0.0192 BFGS: 324 16:19:51 -391.198869 0.0201 BFGS: 325 16:19:51 -391.199156 0.0193 BFGS: 326 16:19:51 -391.199453 0.0187 BFGS: 327 16:19:51 -391.199725 0.0210 BFGS: 328 16:19:51 -391.199987 0.0201 BFGS: 329 16:19:51 -391.200283 0.0200 BFGS: 330 16:19:51 -391.200621 0.0195 BFGS: 331 16:19:51 -391.200956 0.0192 BFGS: 332 16:19:51 -391.201248 0.0186 BFGS: 333 16:19:51 -391.201487 0.0147 BFGS: 334 16:19:52 -391.201673 0.0123 BFGS: 335 16:19:52 -391.201807 0.0110 BFGS: 336 16:19:52 -391.201910 0.0130 BFGS: 337 16:19:52 -391.202004 0.0102 BFGS: 338 16:19:52 -391.202100 0.0105 BFGS: 339 16:19:52 -391.202197 0.0107 BFGS: 340 16:19:52 -391.202295 0.0119 BFGS: 341 16:19:52 -391.202396 0.0132 BFGS: 342 16:19:52 -391.202491 0.0108 BFGS: 343 16:19:52 -391.202566 0.0100 BFGS: 344 16:19:52 -391.202625 0.0082 BFGS: 345 16:19:52 -391.202680 0.0082 BFGS: 346 16:19:52 -391.202738 0.0078 BFGS: 347 16:19:53 -391.202790 0.0089 BFGS: 348 16:19:53 -391.202833 0.0092 BFGS: 349 16:19:53 -391.202876 0.0068 BFGS: 350 16:19:53 -391.202928 0.0070 BFGS: 351 16:19:53 -391.202988 0.0074 BFGS: 352 16:19:53 -391.203040 0.0086 BFGS: 353 16:19:53 -391.203081 0.0080 BFGS: 354 16:19:53 -391.203118 0.0047 BFGS: 355 16:19:53 -391.203153 0.0056 BFGS: 356 16:19:53 -391.203183 0.0056 BFGS: 357 16:19:53 -391.203204 0.0057 BFGS: 358 16:19:54 -391.203218 0.0041 BFGS: 359 16:19:54 -391.203230 0.0022 BFGS: 360 16:19:54 -391.203238 0.0023 BFGS: 361 16:19:54 -391.203243 0.0026 BFGS: 362 16:19:54 -391.203246 0.0022 BFGS: 363 16:19:54 -391.203250 0.0015 BFGS: 364 16:19:54 -391.203252 0.0013 BFGS: 365 16:19:54 -391.203254 0.0011 BFGS: 366 16:19:54 -391.203254 0.0009 BFGS: 367 16:19:54 -391.203255 0.0009 BFGS: 368 16:19:54 -391.203256 0.0009 BFGS: 369 16:19:54 -391.203256 0.0007 BFGS: 370 16:19:54 -391.203257 0.0005 BFGS: 371 16:19:54 -391.203257 0.0004 BFGS: 372 16:19:54 -391.203257 0.0006 BFGS: 373 16:19:54 -391.203257 0.0006 BFGS: 374 16:19:54 -391.203257 0.0005 BFGS: 375 16:19:55 -391.203257 0.0005 BFGS: 376 16:19:55 -391.203257 0.0003 BFGS: 377 16:19:55 -391.203257 0.0003 BFGS: 378 16:19:55 -391.203258 0.0003 BFGS: 379 16:19:55 -391.203258 0.0003 BFGS: 380 16:19:55 -391.203258 0.0003 BFGS: 381 16:19:55 -391.203258 0.0003 BFGS: 382 16:19:55 -391.203258 0.0003 BFGS: 383 16:19:55 -391.203258 0.0003 BFGS: 384 16:19:55 -391.203258 0.0002 BFGS: 385 16:19:55 -391.203258 0.0002 BFGS: 386 16:19:55 -391.203258 0.0001 BFGS: 387 16:19:55 -391.203258 0.0001 BFGS: 388 16:19:55 -391.203258 0.0001 BFGS: 389 16:19:55 -391.203258 0.0001 BFGS: 390 16:19:56 -391.203258 0.0001 BFGS: 391 16:19:56 -391.203258 0.0001 BFGS: 392 16:19:56 -391.203258 0.0001 BFGS: 393 16:19:56 -391.203258 0.0001 BFGS: 394 16:19:56 -391.203258 0.0001 BFGS: 395 16:19:56 -391.203258 0.0000 BFGS: 396 16:19:56 -391.203258 0.0000 BFGS: 397 16:19:56 -391.203258 0.0000 BFGS: 398 16:19:56 -391.203258 0.0000 BFGS: 399 16:19:56 -391.203258 0.0000 BFGS: 400 16:19:56 -391.203258 0.0000 BFGS: 401 16:19:56 -391.203258 0.0000 BFGS: 402 16:19:56 -391.203258 0.0000 BFGS: 403 16:19:56 -391.203258 0.0000 BFGS: 404 16:19:56 -391.203258 0.0000 BFGS: 405 16:19:57 -391.203258 0.0000 BFGS: 406 16:19:57 -391.203258 0.0000 BFGS: 407 16:19:57 -391.203258 0.0000 BFGS: 408 16:19:57 -391.203258 0.0000 BFGS: 409 16:19:57 -391.203258 0.0000 BFGS: 410 16:19:57 -391.203258 0.0000 BFGS: 411 16:19:57 -391.203258 0.0000 BFGS: 412 16:19:57 -391.203258 0.0000 BFGS: 413 16:19:57 -391.203258 0.0000 BFGS: 414 16:19:57 -391.203258 0.0000 BFGS: 415 16:19:57 -391.203258 0.0000 BFGS: 416 16:19:57 -391.203258 0.0000 BFGS: 417 16:19:57 -391.203258 0.0000 BFGS: 418 16:19:57 -391.203258 0.0000 BFGS: 419 16:19:58 -391.203258 0.0000 BFGS: 420 16:19:58 -391.203258 0.0000 BFGS: 421 16:19:58 -391.203258 0.0000 BFGS: 422 16:19:58 -391.203258 0.0000 BFGS: 423 16:19:58 -391.203258 0.0000 BFGS: 424 16:19:58 -391.203258 0.0000 BFGS: 425 16:19:58 -391.203258 0.0000 BFGS: 426 16:19:58 -391.203258 0.0000 BFGS: 427 16:19:58 -391.203258 0.0000 BFGS: 428 16:19:58 -391.203258 0.0000 BFGS: 429 16:19:58 -391.203258 0.0000 BFGS: 430 16:19:58 -391.203258 0.0000 BFGS: 431 16:19:58 -391.203258 0.0000 BFGS: 432 16:19:58 -391.203258 0.0000 BFGS: 433 16:19:59 -391.203258 0.0000 BFGS: 434 16:19:59 -391.203258 0.0000 BFGS: 435 16:19:59 -391.203258 0.0000 BFGS: 436 16:19:59 -391.203258 0.0000 BFGS: 437 16:19:59 -391.203258 0.0000 BFGS: 438 16:19:59 -391.203258 0.0000 BFGS: 439 16:19:59 -391.203258 0.0000 BFGS: 440 16:19:59 -391.203258 0.0000 BFGS: 441 16:19:59 -391.203258 0.0000 BFGS: 442 16:19:59 -391.203258 0.0000 BFGS: 443 16:19:59 -391.203258 0.0000 BFGS: 444 16:19:59 -391.203258 0.0000 BFGS: 445 16:19:59 -391.203258 0.0000 BFGS: 446 16:19:59 -391.203258 0.0000 BFGS: 447 16:20:00 -391.203258 0.0000 BFGS: 448 16:20:00 -391.203258 0.0000 BFGS: 449 16:20:00 -391.203258 0.0000 BFGS: 450 16:20:00 -391.203258 0.0000 BFGS: 451 16:20:00 -391.203258 0.0000 BFGS: 452 16:20:00 -391.203258 0.0000 BFGS: 453 16:20:00 -391.203258 0.0000 BFGS: 454 16:20:00 -391.203258 0.0000 BFGS: 455 16:20:00 -391.203258 0.0000 BFGS: 456 16:20:00 -391.203258 0.0000 BFGS: 457 16:20:00 -391.203258 0.0000 BFGS: 458 16:20:00 -391.203258 0.0000 BFGS: 459 16:20:00 -391.203258 0.0000 BFGS: 460 16:20:00 -391.203258 0.0000 BFGS: 461 16:20:00 -391.203258 0.0000 BFGS: 462 16:20:01 -391.203258 0.0000 BFGS: 463 16:20:01 -391.203258 0.0000 BFGS: 464 16:20:01 -391.203258 0.0000 BFGS: 465 16:20:01 -391.203258 0.0000 BFGS: 466 16:20:01 -391.203258 0.0000 BFGS: 467 16:20:01 -391.203258 0.0000 BFGS: 468 16:20:01 -391.203258 0.0000 BFGS: 469 16:20:01 -391.203258 0.0000 BFGS: 470 16:20:01 -391.203258 0.0000 BFGS: 471 16:20:01 -391.203258 0.0000 BFGS: 472 16:20:01 -391.203258 0.0000 BFGS: 473 16:20:01 -391.203258 0.0000 BFGS: 474 16:20:01 -391.203258 0.0000 BFGS: 475 16:20:01 -391.203258 0.0000 BFGS: 476 16:20:02 -391.203258 0.0000 BFGS: 477 16:20:02 -391.203258 0.0000 BFGS: 478 16:20:02 -391.203258 0.0000 BFGS: 479 16:20:02 -391.203258 0.0000 BFGS: 480 16:20:02 -391.203258 0.0000 BFGS: 481 16:20:02 -391.203258 0.0000 BFGS: 482 16:20:02 -391.203258 0.0000 BFGS: 483 16:20:02 -391.203258 0.0000 BFGS: 484 16:20:02 -391.203258 0.0000 BFGS: 485 16:20:02 -391.203258 0.0000 BFGS: 486 16:20:02 -391.203258 0.0000 BFGS: 487 16:20:02 -391.203258 0.0000 BFGS: 488 16:20:02 -391.203258 0.0000 BFGS: 489 16:20:02 -391.203258 0.0000 BFGS: 490 16:20:02 -391.203258 0.0000 BFGS: 491 16:20:03 -391.203258 0.0000 BFGS: 492 16:20:03 -391.203258 0.0000 BFGS: 493 16:20:03 -391.203258 0.0000 BFGS: 494 16:20:03 -391.203258 0.0000 BFGS: 495 16:20:03 -391.203258 0.0000 BFGS: 496 16:20:03 -391.203258 0.0000 BFGS: 497 16:20:03 -391.203258 0.0000 BFGS: 498 16:20:03 -391.203258 0.0000 BFGS: 499 16:20:03 -391.203258 0.0000 BFGS: 500 16:20:03 -391.203258 0.0000 BFGS: 501 16:20:03 -391.203258 0.0000 BFGS: 502 16:20:03 -391.203258 0.0000 BFGS: 503 16:20:03 -391.203258 0.0000 BFGS: 504 16:20:04 -391.203258 0.0000 BFGS: 505 16:20:04 -391.203258 0.0000 BFGS: 506 16:20:04 -391.203258 0.0000 BFGS: 507 16:20:04 -391.203258 0.0000 BFGS: 508 16:20:04 -391.203258 0.0000 BFGS: 509 16:20:04 -391.203258 0.0000 BFGS: 510 16:20:04 -391.203258 0.0000 BFGS: 511 16:20:04 -391.203258 0.0000 BFGS: 512 16:20:04 -391.203258 0.0000 BFGS: 513 16:20:04 -391.203258 0.0000 BFGS: 514 16:20:04 -391.203258 0.0000 BFGS: 515 16:20:04 -391.203258 0.0000 BFGS: 516 16:20:04 -391.203258 0.0000 BFGS: 517 16:20:04 -391.203258 0.0000 BFGS: 518 16:20:05 -391.203258 0.0000 BFGS: 519 16:20:05 -391.203258 0.0000 BFGS: 520 16:20:05 -391.203258 0.0000 BFGS: 521 16:20:05 -391.203258 0.0000 BFGS: 522 16:20:05 -391.203258 0.0000 BFGS: 523 16:20:05 -391.203258 0.0000 Minimization converged after 523 steps. Maximum force component: 8.857328525938252e-09 eV/Angstrom Maximum stress component: 8.888906719375677e-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. 0.09377172 0.96179663] [0.5 0.90622828 0.46179663] [0. 0.01370783 0.79434122] [0.5 0.98629217 0.29434122] [0. 0.36471468 0.60846851] [0.5 0.63528532 0.10846851] [0. 0.13527597 0.218293 ] [0.5 0.86472403 0.718293 ] [0. 0.68130144 0.97830134] [0.5 0.31869856 0.47830134] [0. 0.58480148 0.2324602 ] [0.5 0.41519852 0.7324602 ] [0. 0.48352006 0.03332696] [0.5 0.51647994 0.53332696] [0. 0.59887778 0.40219472] [0.5 0.40112222 0.90219472] [0. 0.70558021 0.68448543] [0.5 0.29441979 0.18448543] [0. 0.40371931 0.86595919] [0.5 0.59628069 0.36595919] [0. 0.26912541 0.42627282] [0.5 0.73087459 0.92627282] [0. 0.81757048 0.85010862] [0.5 0.18242952 0.35010862] [0. 0.7974634 0.14486084] [0.5 0.2025366 0.64486084] [0. 0.1367156 0.66102668] [0.5 0.8632844 0.16102668] [0. 0.90352578 0.42570816] [0.5 0.09647422 0.92570816] [0. 0.91831621 0.59564777] [0.5 0.08168379 0.09564777] [0. 0.36316431 0.16892197] [0.5 0.63683569 0.66892197] [0.24487789 0.06197866 0.41201568] [0.25512211 0.93802134 0.91201568] [0.74487789 0.93802134 0.91201568] [0.75512211 0.06197866 0.41201568] [0.22251853 0.28405253 0.29275109] [0.27748147 0.71594747 0.79275109] [0.72251853 0.71594747 0.79275109] [0.77748147 0.28405253 0.29275109] [0.18393653 0.50758465 0.73203648] [0.31606347 0.49241535 0.23203648] [0.68393653 0.49241535 0.23203648] [0.81606347 0.50758465 0.73203648] [0.25001079 0.44435208 0.41307955] [0.24998921 0.55564792 0.91307955] [0.75001079 0.55564792 0.91307955] [0.74998921 0.44435208 0.41307955] [0.22259013 0.28171898 0.74421243] [0.27740987 0.71828102 0.24421243] [0.72259013 0.71828102 0.24421243] [0.77740987 0.28171898 0.74421243] [0.1726572 0.56012163 0.56366928] [0.3273428 0.43987837 0.06366928] [0.6726572 0.43987837 0.06366928] [0.8273428 0.56012163 0.56366928] [0.22996753 0.21211848 0.54017812] [0.27003247 0.78788152 0.04017812] [0.72996753 0.78788152 0.04017812] [0.77003247 0.21211848 0.54017812] [0.18343934 0.99505929 0.09486863] [0.31656066 0.00494071 0.59486863] [0.68343934 0.00494071 0.59486863] [0.81656066 0.99505929 0.09486863] [0.2549085 0.24870255 0.91404628] [0.2450915 0.75129745 0.41404628] [0.7549085 0.75129745 0.41404628] [0.7450915 0.24870255 0.91404628] [0.1738597 0.94053211 0.26387641] [0.3261403 0.05946789 0.76387641] [0.6738597 0.05946789 0.76387641] [0.8261403 0.94053211 0.26387641] [0.22235012 0.21907105 0.0848912 ] [0.27764988 0.78092895 0.5848912 ] [0.72235012 0.78092895 0.5848912 ] [0.77764988 0.21907105 0.0848912 ] [0. 0.72705098 0.52155446] [0.5 0.27294902 0.02155446] [0. 0.88320486 0.99931857] [0.5 0.11679514 0.49931857] [0. 0.08250137 0.51047643] [0.5 0.91749863 0.01047643] [0. 0.20244499 0.82911139] [0.5 0.79755501 0.32911139] [0. 0.77495739 0.30674241] [0.5 0.22504261 0.80674241] [0. 0.61808964 0.82803459] [0.5 0.38191036 0.32803459] [0. 0.42012804 0.31930256] [0.5 0.57987196 0.81930256] [0. 0.29533408 0.99865183] [0.5 0.70466592 0.49865183] [0.17787408 0.87689813 0.71721349] [0.32212592 0.12310187 0.21721349] [0.67787408 0.12310187 0.21721349] [0.82212592 0.87689813 0.71721349] [0.17748906 0.62127773 0.11062824] [0.32251094 0.37872227 0.61062824] [0.67748906 0.37872227 0.61062824] [0.82251094 0.62127773 0.11062824]] cellpar = Cell([7.707892023066242, 12.185613881039142, 15.824849591123897]) forces = [[ 0.00000000e+00 2.39997876e-10 2.14649551e-09] [ 0.00000000e+00 -2.39997876e-10 2.14649551e-09] [ 0.00000000e+00 -4.97153627e-09 -2.21415458e-09] [ 7.60056835e-31 4.97153627e-09 -2.21415458e-09] [ 0.00000000e+00 -4.89165066e-09 1.89225839e-09] [ 0.00000000e+00 4.89165066e-09 1.89225839e-09] [-1.52011367e-30 -5.22839416e-09 1.84323541e-09] [ 0.00000000e+00 5.22839416e-09 1.84323541e-09] [ 3.80028417e-31 -4.67689265e-09 2.92010746e-09] [ 0.00000000e+00 4.67689265e-09 2.92010746e-09] [ 0.00000000e+00 -8.85732853e-09 -9.60085258e-10] [ 0.00000000e+00 8.85732853e-09 -9.60085258e-10] [ 0.00000000e+00 -8.28653869e-10 3.32947465e-09] [ 0.00000000e+00 8.28653869e-10 3.32947465e-09] [-1.90014209e-31 -8.28776239e-10 -3.08154016e-09] [ 0.00000000e+00 8.28776239e-10 -3.08154016e-09] [ 0.00000000e+00 -2.24932845e-09 -4.00770365e-10] [-7.60056835e-31 2.24932845e-09 -4.00770365e-10] [ 0.00000000e+00 3.51670154e-10 1.07550285e-09] [ 0.00000000e+00 -3.51670154e-10 1.07550285e-09] [ 0.00000000e+00 -3.72242409e-09 3.16364102e-09] [ 7.60056835e-31 3.72242409e-09 3.16364102e-09] [ 0.00000000e+00 -3.09014862e-09 8.91053897e-10] [-3.80028417e-31 3.09014862e-09 8.91053897e-10] [ 0.00000000e+00 -3.38027978e-09 2.71473430e-09] [ 0.00000000e+00 3.38027978e-09 2.71473430e-09] [ 0.00000000e+00 -4.53812379e-09 6.18978258e-10] [ 1.90014209e-31 4.53812379e-09 6.18978258e-10] [ 0.00000000e+00 -8.16938384e-10 -4.36512352e-09] [ 0.00000000e+00 8.16938384e-10 -4.36512352e-09] [ 0.00000000e+00 -7.45063064e-09 -5.79578780e-09] [ 0.00000000e+00 7.45063064e-09 -5.79578780e-09] [ 0.00000000e+00 -1.26258386e-09 5.11192406e-09] [ 0.00000000e+00 1.26258386e-09 5.11192406e-09] [-1.47932951e-09 5.13346904e-09 -1.38303787e-09] [ 1.47932951e-09 -5.13346904e-09 -1.38303787e-09] [-1.47932951e-09 -5.13346904e-09 -1.38303787e-09] [ 1.47932951e-09 5.13346904e-09 -1.38303787e-09] [ 7.03275559e-10 -2.19669844e-09 2.62994018e-09] [-7.03275559e-10 2.19669844e-09 2.62994018e-09] [ 7.03275559e-10 2.19669844e-09 2.62994018e-09] [-7.03275559e-10 -2.19669844e-09 2.62994018e-09] [-6.07471296e-09 -1.81223167e-09 -9.49114685e-10] [ 6.07471296e-09 1.81223167e-09 -9.49114685e-10] [-6.07471296e-09 1.81223167e-09 -9.49114685e-10] [ 6.07471296e-09 -1.81223167e-09 -9.49114685e-10] [ 2.01995597e-09 -2.25996417e-09 1.77542989e-10] [-2.01995597e-09 2.25996417e-09 1.77542989e-10] [ 2.01995597e-09 2.25996417e-09 1.77542989e-10] [-2.01995597e-09 -2.25996417e-09 1.77542989e-10] [-1.16520797e-09 4.42103117e-10 -7.08151327e-10] [ 1.16520797e-09 -4.42103117e-10 -7.08151327e-10] [-1.16520797e-09 -4.42103117e-10 -7.08151327e-10] [ 1.16520797e-09 4.42103117e-10 -7.08151327e-10] [ 8.06529872e-10 -7.68298471e-10 -6.78266613e-10] [-8.06529872e-10 7.68298471e-10 -6.78266613e-10] [ 8.06529872e-10 7.68298471e-10 -6.78266613e-10] [-8.06529872e-10 -7.68298471e-10 -6.78266613e-10] [-4.65586517e-11 1.84876342e-09 1.03764734e-09] [ 4.65586517e-11 -1.84876342e-09 1.03764734e-09] [-4.65586517e-11 -1.84876342e-09 1.03764734e-09] [ 4.65586517e-11 1.84876342e-09 1.03764734e-09] [ 3.69651478e-09 -3.21405114e-09 2.68643201e-10] [-3.69651478e-09 3.21405114e-09 2.68643201e-10] [ 3.69651478e-09 3.21405114e-09 2.68643201e-10] [-3.69651478e-09 -3.21405114e-09 2.68643201e-10] [ 1.30775111e-09 -1.54492633e-10 8.64148589e-10] [-1.30775111e-09 1.54492633e-10 8.64148589e-10] [ 1.30775111e-09 1.54492633e-10 8.64148589e-10] [-1.30775111e-09 -1.54492633e-10 8.64148589e-10] [ 1.91600720e-09 -3.61708882e-09 -1.20586254e-09] [-1.91600720e-09 3.61708882e-09 -1.20586254e-09] [ 1.91600720e-09 3.61708882e-09 -1.20586254e-09] [-1.91600720e-09 -3.61708882e-09 -1.20586254e-09] [-4.23757125e-09 4.74667916e-09 3.43161580e-10] [ 4.23757125e-09 -4.74667916e-09 3.43161580e-10] [-4.23757125e-09 -4.74667916e-09 3.43161580e-10] [ 4.23757125e-09 4.74667916e-09 3.43161580e-10] [ 0.00000000e+00 -5.81802243e-09 1.10642017e-09] [ 0.00000000e+00 5.81802243e-09 1.10642017e-09] [ 0.00000000e+00 -6.02193462e-09 -1.10665403e-09] [ 0.00000000e+00 6.02193462e-09 -1.10665403e-09] [ 0.00000000e+00 2.32475224e-09 -2.07491018e-09] [ 0.00000000e+00 -2.32475224e-09 -2.07491018e-09] [ 0.00000000e+00 -4.74036537e-09 -1.22336022e-09] [ 0.00000000e+00 4.74036537e-09 -1.22336022e-09] [ 0.00000000e+00 -1.59931787e-09 -1.62185171e-09] [ 0.00000000e+00 1.59931787e-09 -1.62185171e-09] [ 0.00000000e+00 -1.91599965e-09 -1.15635461e-09] [ 0.00000000e+00 1.91599965e-09 -1.15635461e-09] [ 0.00000000e+00 -3.08423909e-09 4.67744846e-09] [ 0.00000000e+00 3.08423909e-09 4.67744846e-09] [ 0.00000000e+00 -1.12755680e-10 -3.59516516e-09] [ 7.60056835e-31 1.12755680e-10 -3.59516516e-09] [-1.67467988e-09 -3.62174742e-09 -3.99035636e-09] [ 1.67467988e-09 3.62174742e-09 -3.99035636e-09] [-1.67467988e-09 3.62174742e-09 -3.99035636e-09] [ 1.67467988e-09 -3.62174742e-09 -3.99035636e-09] [ 1.09501937e-09 -1.78318842e-09 1.64594707e-09] [-1.09501937e-09 1.78318842e-09 1.64594707e-09] [ 1.09501937e-09 1.78318842e-09 1.64594707e-09] [-1.09501937e-09 -1.78318842e-09 1.64594707e-09]] stress = [-5.59377586e-11 -8.88890672e-11 5.77295171e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.835326059598665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0