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 13:43:29 -385.949785 1.1250 BFGS: 1 13:43:30 -386.335431 0.9304 BFGS: 2 13:43:30 -387.162689 0.4606 BFGS: 3 13:43:31 -387.487479 0.5236 BFGS: 4 13:43:31 -387.573061 0.4120 BFGS: 5 13:43:31 -387.800419 0.3599 BFGS: 6 13:43:32 -387.867235 0.3612 BFGS: 7 13:43:32 -387.960470 0.4403 BFGS: 8 13:43:33 -388.055834 0.4435 BFGS: 9 13:43:33 -388.158736 0.4379 BFGS: 10 13:43:33 -388.252557 0.3339 BFGS: 11 13:43:34 -388.337611 0.3306 BFGS: 12 13:43:34 -388.409964 0.3606 BFGS: 13 13:43:34 -388.473691 0.3457 BFGS: 14 13:43:35 -388.531437 0.3573 BFGS: 15 13:43:35 -388.576203 0.3300 BFGS: 16 13:43:35 -388.620131 0.3077 BFGS: 17 13:43:35 -388.662039 0.2649 BFGS: 18 13:43:36 -388.700754 0.2542 BFGS: 19 13:43:36 -388.737588 0.3158 BFGS: 20 13:43:36 -388.774523 0.3509 BFGS: 21 13:43:37 -388.812724 0.3717 BFGS: 22 13:43:37 -388.852316 0.4128 BFGS: 23 13:43:37 -388.893001 0.4443 BFGS: 24 13:43:38 -388.934385 0.4615 BFGS: 25 13:43:38 -388.976113 0.4661 BFGS: 26 13:43:38 -389.017908 0.4587 BFGS: 27 13:43:39 -389.059571 0.4384 BFGS: 28 13:43:39 -389.100972 0.4038 BFGS: 29 13:43:39 -389.142056 0.3515 BFGS: 30 13:43:39 -389.182759 0.2784 BFGS: 31 13:43:40 -389.222660 0.2164 BFGS: 32 13:43:40 -389.258937 0.2299 BFGS: 33 13:43:40 -389.290058 0.2220 BFGS: 34 13:43:40 -389.331426 0.2750 BFGS: 35 13:43:40 -389.360797 0.2397 BFGS: 36 13:43:40 -389.388889 0.1484 BFGS: 37 13:43:41 -389.407207 0.1619 BFGS: 38 13:43:41 -389.423391 0.1522 BFGS: 39 13:43:41 -389.438449 0.1900 BFGS: 40 13:43:41 -389.456281 0.1659 BFGS: 41 13:43:42 -389.474561 0.1563 BFGS: 42 13:43:42 -389.490699 0.1516 BFGS: 43 13:43:43 -389.506617 0.1532 BFGS: 44 13:43:43 -389.525427 0.1916 BFGS: 45 13:43:43 -389.546549 0.1703 BFGS: 46 13:43:44 -389.564410 0.1626 BFGS: 47 13:43:44 -389.579739 0.1830 BFGS: 48 13:43:45 -389.595226 0.1379 BFGS: 49 13:43:45 -389.611832 0.1363 BFGS: 50 13:43:45 -389.627319 0.1330 BFGS: 51 13:43:46 -389.639440 0.1375 BFGS: 52 13:43:47 -389.649473 0.1357 BFGS: 53 13:43:48 -389.659408 0.1291 BFGS: 54 13:43:49 -389.667553 0.1270 BFGS: 55 13:43:50 -389.672510 0.1255 BFGS: 56 13:43:50 -389.676013 0.1234 BFGS: 57 13:43:51 -389.680031 0.1212 BFGS: 58 13:43:51 -389.685106 0.1177 BFGS: 59 13:43:51 -389.690002 0.1149 BFGS: 60 13:43:51 -389.694060 0.1129 BFGS: 61 13:43:52 -389.698241 0.1115 BFGS: 62 13:43:52 -389.703722 0.1095 BFGS: 63 13:43:52 -389.709198 0.1070 BFGS: 64 13:43:52 -389.714349 0.1040 BFGS: 65 13:43:53 -389.719346 0.1018 BFGS: 66 13:43:53 -389.724443 0.1041 BFGS: 67 13:43:53 -389.729833 0.1056 BFGS: 68 13:43:53 -389.735524 0.1064 BFGS: 69 13:43:53 -389.741457 0.1068 BFGS: 70 13:43:54 -389.747555 0.1068 BFGS: 71 13:43:54 -389.753751 0.1066 BFGS: 72 13:43:54 -389.759987 0.1107 BFGS: 73 13:43:54 -389.766223 0.1148 BFGS: 74 13:43:54 -389.772426 0.1174 BFGS: 75 13:43:54 -389.778574 0.1189 BFGS: 76 13:43:55 -389.784654 0.1194 BFGS: 77 13:43:55 -389.790653 0.1190 BFGS: 78 13:43:56 -389.796565 0.1179 BFGS: 79 13:43:56 -389.802378 0.1163 BFGS: 80 13:43:56 -389.808089 0.1149 BFGS: 81 13:43:57 -389.813702 0.1138 BFGS: 82 13:43:57 -389.819216 0.1123 BFGS: 83 13:43:57 -389.824631 0.1103 BFGS: 84 13:43:57 -389.829942 0.1081 BFGS: 85 13:43:58 -389.835143 0.1055 BFGS: 86 13:43:58 -389.840246 0.1026 BFGS: 87 13:43:58 -389.845251 0.0994 BFGS: 88 13:43:58 -389.850161 0.0959 BFGS: 89 13:43:58 -389.854975 0.0922 BFGS: 90 13:43:58 -389.859696 0.0882 BFGS: 91 13:43:59 -389.864325 0.0859 BFGS: 92 13:43:59 -389.868863 0.0847 BFGS: 93 13:43:59 -389.873312 0.0834 BFGS: 94 13:43:59 -389.877674 0.0821 BFGS: 95 13:43:59 -389.881950 0.0809 BFGS: 96 13:43:59 -389.886142 0.0796 BFGS: 97 13:43:59 -389.890254 0.0783 BFGS: 98 13:44:00 -389.894287 0.0770 BFGS: 99 13:44:00 -389.898244 0.0757 BFGS: 100 13:44:00 -389.902128 0.0743 BFGS: 101 13:44:00 -389.905943 0.0730 BFGS: 102 13:44:00 -389.909686 0.0740 BFGS: 103 13:44:00 -389.913356 0.0750 BFGS: 104 13:44:00 -389.916962 0.0760 BFGS: 105 13:44:00 -389.920514 0.0769 BFGS: 106 13:44:00 -389.924016 0.0779 BFGS: 107 13:44:01 -389.927470 0.0788 BFGS: 108 13:44:01 -389.930886 0.0797 BFGS: 109 13:44:01 -389.934268 0.0806 BFGS: 110 13:44:01 -389.937621 0.0815 BFGS: 111 13:44:01 -389.940949 0.0824 BFGS: 112 13:44:01 -389.944260 0.0833 BFGS: 113 13:44:01 -389.947557 0.0842 BFGS: 114 13:44:01 -389.950846 0.0850 BFGS: 115 13:44:02 -389.954133 0.0859 BFGS: 116 13:44:02 -389.957423 0.0868 BFGS: 117 13:44:02 -389.960721 0.0877 BFGS: 118 13:44:02 -389.964032 0.0900 BFGS: 119 13:44:02 -389.967361 0.0951 BFGS: 120 13:44:03 -389.970714 0.1004 BFGS: 121 13:44:03 -389.974092 0.1060 BFGS: 122 13:44:03 -389.977501 0.1118 BFGS: 123 13:44:03 -389.980943 0.1178 BFGS: 124 13:44:04 -389.984421 0.1239 BFGS: 125 13:44:04 -389.987935 0.1302 BFGS: 126 13:44:04 -389.991488 0.1365 BFGS: 127 13:44:04 -389.995079 0.1429 BFGS: 128 13:44:04 -389.998709 0.1493 BFGS: 129 13:44:05 -390.002378 0.1556 BFGS: 130 13:44:05 -390.006090 0.1617 BFGS: 131 13:44:05 -390.009825 0.1676 BFGS: 132 13:44:05 -390.013582 0.1733 BFGS: 133 13:44:05 -390.017369 0.1788 BFGS: 134 13:44:05 -390.021185 0.1839 BFGS: 135 13:44:05 -390.025028 0.1888 BFGS: 136 13:44:05 -390.028900 0.1933 BFGS: 137 13:44:06 -390.032800 0.1975 BFGS: 138 13:44:06 -390.036729 0.2013 BFGS: 139 13:44:06 -390.040688 0.2047 BFGS: 140 13:44:06 -390.044677 0.2076 BFGS: 141 13:44:07 -390.048698 0.2102 BFGS: 142 13:44:07 -390.052752 0.2123 BFGS: 143 13:44:07 -390.056839 0.2139 BFGS: 144 13:44:08 -390.060960 0.2151 BFGS: 145 13:44:08 -390.065117 0.2159 BFGS: 146 13:44:09 -390.069311 0.2161 BFGS: 147 13:44:09 -390.073542 0.2159 BFGS: 148 13:44:09 -390.077814 0.2152 BFGS: 149 13:44:09 -390.082127 0.2141 BFGS: 150 13:44:09 -390.086484 0.2125 BFGS: 151 13:44:09 -390.090887 0.2104 BFGS: 152 13:44:09 -390.095341 0.2079 BFGS: 153 13:44:09 -390.099849 0.2049 BFGS: 154 13:44:09 -390.104416 0.2015 BFGS: 155 13:44:09 -390.109048 0.2002 BFGS: 156 13:44:09 -390.113737 0.2043 BFGS: 157 13:44:09 -390.118481 0.2084 BFGS: 158 13:44:09 -390.123288 0.2124 BFGS: 159 13:44:10 -390.128157 0.2163 BFGS: 160 13:44:10 -390.133099 0.2202 BFGS: 161 13:44:10 -390.138117 0.2238 BFGS: 162 13:44:10 -390.143225 0.2271 BFGS: 163 13:44:10 -390.148427 0.2302 BFGS: 164 13:44:10 -390.153747 0.2327 BFGS: 165 13:44:10 -390.159189 0.2347 BFGS: 166 13:44:10 -390.164789 0.2359 BFGS: 167 13:44:10 -390.170551 0.2363 BFGS: 168 13:44:10 -390.176534 0.2356 BFGS: 169 13:44:11 -390.182736 0.2335 BFGS: 170 13:44:11 -390.189268 0.2299 BFGS: 171 13:44:11 -390.196104 0.2243 BFGS: 172 13:44:11 -390.203491 0.2210 BFGS: 173 13:44:11 -390.211299 0.2225 BFGS: 174 13:44:11 -390.220188 0.2223 BFGS: 175 13:44:11 -390.229627 0.2198 BFGS: 176 13:44:11 -390.240219 0.2133 BFGS: 177 13:44:12 -390.252374 0.2000 BFGS: 178 13:44:12 -390.266032 0.1709 BFGS: 179 13:44:12 -390.279320 0.1467 BFGS: 180 13:44:12 -390.287569 0.1467 BFGS: 181 13:44:12 -390.297519 0.1469 BFGS: 182 13:44:12 -390.308523 0.1465 BFGS: 183 13:44:12 -390.320069 0.1464 BFGS: 184 13:44:13 -390.332134 0.1456 BFGS: 185 13:44:13 -390.344258 0.1453 BFGS: 186 13:44:13 -390.356622 0.1440 BFGS: 187 13:44:13 -390.368658 0.1431 BFGS: 188 13:44:13 -390.380413 0.1410 BFGS: 189 13:44:14 -390.390916 0.1395 BFGS: 190 13:44:14 -390.400282 0.1354 BFGS: 191 13:44:14 -390.406461 0.1348 BFGS: 192 13:44:14 -390.413984 0.1332 BFGS: 193 13:44:14 -390.419770 0.1327 BFGS: 194 13:44:15 -390.425010 0.1320 BFGS: 195 13:44:15 -390.430413 0.1313 BFGS: 196 13:44:15 -390.435463 0.1304 BFGS: 197 13:44:15 -390.443696 0.1291 BFGS: 198 13:44:15 -390.449414 0.1284 BFGS: 199 13:44:15 -390.454783 0.1279 BFGS: 200 13:44:16 -390.460070 0.1275 BFGS: 201 13:44:16 -390.465365 0.1271 BFGS: 202 13:44:16 -390.470723 0.1268 BFGS: 203 13:44:16 -390.476185 0.1264 BFGS: 204 13:44:16 -390.481778 0.1261 BFGS: 205 13:44:16 -390.487525 0.1259 BFGS: 206 13:44:17 -390.493461 0.1256 BFGS: 207 13:44:17 -390.499565 0.1254 BFGS: 208 13:44:17 -390.505890 0.1252 BFGS: 209 13:44:17 -390.512421 0.1250 BFGS: 210 13:44:17 -390.519145 0.1248 BFGS: 211 13:44:17 -390.526054 0.1247 BFGS: 212 13:44:17 -390.533140 0.1245 BFGS: 213 13:44:18 -390.540397 0.1243 BFGS: 214 13:44:18 -390.547817 0.1241 BFGS: 215 13:44:18 -390.555415 0.1239 BFGS: 216 13:44:18 -390.563264 0.1236 BFGS: 217 13:44:18 -390.571454 0.1255 BFGS: 218 13:44:18 -390.579786 0.1321 BFGS: 219 13:44:19 -390.587787 0.1377 BFGS: 220 13:44:19 -390.595563 0.1419 BFGS: 221 13:44:19 -390.603325 0.1444 BFGS: 222 13:44:19 -390.611279 0.1444 BFGS: 223 13:44:19 -390.619393 0.1412 BFGS: 224 13:44:20 -390.625746 0.1360 BFGS: 225 13:44:20 -390.631366 0.1294 BFGS: 226 13:44:20 -390.636630 0.1216 BFGS: 227 13:44:20 -390.641684 0.1187 BFGS: 228 13:44:20 -390.646590 0.1182 BFGS: 229 13:44:20 -390.651375 0.1177 BFGS: 230 13:44:21 -390.656050 0.1171 BFGS: 231 13:44:21 -390.660621 0.1188 BFGS: 232 13:44:21 -390.665095 0.1208 BFGS: 233 13:44:21 -390.669481 0.1224 BFGS: 234 13:44:21 -390.673797 0.1237 BFGS: 235 13:44:21 -390.678066 0.1245 BFGS: 236 13:44:22 -390.682323 0.1251 BFGS: 237 13:44:22 -390.686611 0.1253 BFGS: 238 13:44:22 -390.690986 0.1252 BFGS: 239 13:44:22 -390.695508 0.1248 BFGS: 240 13:44:22 -390.700254 0.1240 BFGS: 241 13:44:22 -390.705292 0.1229 BFGS: 242 13:44:22 -390.710697 0.1213 BFGS: 243 13:44:22 -390.716539 0.1192 BFGS: 244 13:44:22 -390.722876 0.1164 BFGS: 245 13:44:22 -390.729728 0.1140 BFGS: 246 13:44:22 -390.736659 0.1150 BFGS: 247 13:44:23 -390.743711 0.1188 BFGS: 248 13:44:23 -390.750895 0.1205 BFGS: 249 13:44:23 -390.758202 0.1204 BFGS: 250 13:44:23 -390.765612 0.1188 BFGS: 251 13:44:23 -390.773070 0.1159 BFGS: 252 13:44:23 -390.780565 0.1131 BFGS: 253 13:44:23 -390.788068 0.1167 BFGS: 254 13:44:23 -390.795556 0.1194 BFGS: 255 13:44:23 -390.803007 0.1212 BFGS: 256 13:44:24 -390.810407 0.1222 BFGS: 257 13:44:24 -390.817743 0.1226 BFGS: 258 13:44:24 -390.825012 0.1226 BFGS: 259 13:44:24 -390.832210 0.1221 BFGS: 260 13:44:24 -390.839339 0.1214 BFGS: 261 13:44:24 -390.846402 0.1204 BFGS: 262 13:44:24 -390.853404 0.1193 BFGS: 263 13:44:24 -390.860417 0.1182 BFGS: 264 13:44:24 -390.867417 0.1204 BFGS: 265 13:44:25 -390.874385 0.1235 BFGS: 266 13:44:25 -390.881309 0.1268 BFGS: 267 13:44:25 -390.888206 0.1301 BFGS: 268 13:44:25 -390.895077 0.1334 BFGS: 269 13:44:25 -390.901946 0.1367 BFGS: 270 13:44:25 -390.908817 0.1400 BFGS: 271 13:44:25 -390.915712 0.1432 BFGS: 272 13:44:25 -390.922644 0.1462 BFGS: 273 13:44:25 -390.929629 0.1490 BFGS: 274 13:44:25 -390.936675 0.1515 BFGS: 275 13:44:26 -390.943784 0.1537 BFGS: 276 13:44:26 -390.950954 0.1556 BFGS: 277 13:44:26 -390.958185 0.1570 BFGS: 278 13:44:26 -390.965482 0.1580 BFGS: 279 13:44:26 -390.972850 0.1585 BFGS: 280 13:44:26 -390.980291 0.1583 BFGS: 281 13:44:26 -390.987808 0.1575 BFGS: 282 13:44:26 -390.995401 0.1559 BFGS: 283 13:44:27 -391.003071 0.1536 BFGS: 284 13:44:27 -391.010817 0.1592 BFGS: 285 13:44:27 -391.018638 0.1647 BFGS: 286 13:44:27 -391.026530 0.1698 BFGS: 287 13:44:27 -391.034493 0.1744 BFGS: 288 13:44:27 -391.042521 0.1781 BFGS: 289 13:44:28 -391.050616 0.1807 BFGS: 290 13:44:28 -391.058776 0.1820 BFGS: 291 13:44:28 -391.066984 0.1819 BFGS: 292 13:44:29 -391.075042 0.1799 BFGS: 293 13:44:29 -391.082889 0.1769 BFGS: 294 13:44:29 -391.090358 0.1734 BFGS: 295 13:44:29 -391.097412 0.1695 BFGS: 296 13:44:30 -391.104303 0.1627 BFGS: 297 13:44:30 -391.112617 0.1456 BFGS: 298 13:44:31 -391.121182 0.1281 BFGS: 299 13:44:31 -391.128523 0.1201 BFGS: 300 13:44:32 -391.135653 0.1130 BFGS: 301 13:44:32 -391.142125 0.1065 BFGS: 302 13:44:32 -391.148599 0.0951 BFGS: 303 13:44:33 -391.154424 0.0850 BFGS: 304 13:44:33 -391.160332 0.0691 BFGS: 305 13:44:33 -391.165431 0.0769 BFGS: 306 13:44:33 -391.170689 0.0821 BFGS: 307 13:44:33 -391.175043 0.0841 BFGS: 308 13:44:34 -391.178881 0.0734 BFGS: 309 13:44:34 -391.183098 0.0564 BFGS: 310 13:44:34 -391.187218 0.0518 BFGS: 311 13:44:34 -391.189891 0.0427 BFGS: 312 13:44:34 -391.192031 0.0356 BFGS: 313 13:44:34 -391.193711 0.0290 BFGS: 314 13:44:34 -391.194764 0.0260 BFGS: 315 13:44:34 -391.195522 0.0268 BFGS: 316 13:44:35 -391.196266 0.0235 BFGS: 317 13:44:35 -391.196948 0.0209 BFGS: 318 13:44:35 -391.197373 0.0208 BFGS: 319 13:44:35 -391.197624 0.0209 BFGS: 320 13:44:35 -391.197852 0.0203 BFGS: 321 13:44:35 -391.198118 0.0218 BFGS: 322 13:44:35 -391.198382 0.0205 BFGS: 323 13:44:35 -391.198621 0.0192 BFGS: 324 13:44:35 -391.198869 0.0201 BFGS: 325 13:44:35 -391.199156 0.0193 BFGS: 326 13:44:35 -391.199453 0.0187 BFGS: 327 13:44:35 -391.199725 0.0210 BFGS: 328 13:44:35 -391.199987 0.0201 BFGS: 329 13:44:36 -391.200283 0.0200 BFGS: 330 13:44:36 -391.200621 0.0195 BFGS: 331 13:44:36 -391.200956 0.0192 BFGS: 332 13:44:36 -391.201248 0.0186 BFGS: 333 13:44:36 -391.201487 0.0147 BFGS: 334 13:44:36 -391.201673 0.0123 BFGS: 335 13:44:36 -391.201807 0.0110 BFGS: 336 13:44:36 -391.201910 0.0130 BFGS: 337 13:44:36 -391.202004 0.0102 BFGS: 338 13:44:36 -391.202100 0.0105 BFGS: 339 13:44:36 -391.202197 0.0107 BFGS: 340 13:44:36 -391.202295 0.0119 BFGS: 341 13:44:36 -391.202396 0.0132 BFGS: 342 13:44:36 -391.202491 0.0108 BFGS: 343 13:44:37 -391.202566 0.0100 BFGS: 344 13:44:37 -391.202625 0.0082 BFGS: 345 13:44:37 -391.202680 0.0082 BFGS: 346 13:44:37 -391.202738 0.0078 BFGS: 347 13:44:37 -391.202790 0.0089 BFGS: 348 13:44:37 -391.202833 0.0092 BFGS: 349 13:44:37 -391.202876 0.0068 BFGS: 350 13:44:37 -391.202928 0.0070 BFGS: 351 13:44:37 -391.202988 0.0074 BFGS: 352 13:44:37 -391.203040 0.0086 BFGS: 353 13:44:37 -391.203081 0.0080 BFGS: 354 13:44:37 -391.203118 0.0047 BFGS: 355 13:44:37 -391.203153 0.0056 BFGS: 356 13:44:37 -391.203183 0.0056 BFGS: 357 13:44:38 -391.203204 0.0057 BFGS: 358 13:44:38 -391.203218 0.0041 BFGS: 359 13:44:38 -391.203230 0.0022 BFGS: 360 13:44:38 -391.203238 0.0023 BFGS: 361 13:44:38 -391.203243 0.0026 BFGS: 362 13:44:38 -391.203246 0.0022 BFGS: 363 13:44:38 -391.203250 0.0015 BFGS: 364 13:44:38 -391.203252 0.0013 BFGS: 365 13:44:38 -391.203254 0.0011 BFGS: 366 13:44:38 -391.203254 0.0009 BFGS: 367 13:44:38 -391.203255 0.0009 BFGS: 368 13:44:38 -391.203256 0.0009 BFGS: 369 13:44:38 -391.203256 0.0007 BFGS: 370 13:44:38 -391.203257 0.0005 BFGS: 371 13:44:39 -391.203257 0.0004 BFGS: 372 13:44:39 -391.203257 0.0006 BFGS: 373 13:44:39 -391.203257 0.0006 BFGS: 374 13:44:39 -391.203257 0.0005 BFGS: 375 13:44:39 -391.203257 0.0005 BFGS: 376 13:44:39 -391.203257 0.0003 BFGS: 377 13:44:39 -391.203257 0.0003 BFGS: 378 13:44:39 -391.203258 0.0003 BFGS: 379 13:44:39 -391.203258 0.0003 BFGS: 380 13:44:39 -391.203258 0.0003 BFGS: 381 13:44:39 -391.203258 0.0003 BFGS: 382 13:44:39 -391.203258 0.0003 BFGS: 383 13:44:39 -391.203258 0.0003 BFGS: 384 13:44:40 -391.203258 0.0002 BFGS: 385 13:44:40 -391.203258 0.0002 BFGS: 386 13:44:40 -391.203258 0.0001 BFGS: 387 13:44:40 -391.203258 0.0001 BFGS: 388 13:44:40 -391.203258 0.0001 BFGS: 389 13:44:40 -391.203258 0.0001 BFGS: 390 13:44:40 -391.203258 0.0001 BFGS: 391 13:44:40 -391.203258 0.0001 BFGS: 392 13:44:40 -391.203258 0.0001 BFGS: 393 13:44:40 -391.203258 0.0001 BFGS: 394 13:44:40 -391.203258 0.0001 BFGS: 395 13:44:40 -391.203258 0.0000 BFGS: 396 13:44:40 -391.203258 0.0000 BFGS: 397 13:44:40 -391.203258 0.0000 BFGS: 398 13:44:41 -391.203258 0.0000 BFGS: 399 13:44:41 -391.203258 0.0000 BFGS: 400 13:44:41 -391.203258 0.0000 BFGS: 401 13:44:41 -391.203258 0.0000 BFGS: 402 13:44:41 -391.203258 0.0000 BFGS: 403 13:44:41 -391.203258 0.0000 BFGS: 404 13:44:41 -391.203258 0.0000 BFGS: 405 13:44:41 -391.203258 0.0000 BFGS: 406 13:44:41 -391.203258 0.0000 BFGS: 407 13:44:41 -391.203258 0.0000 BFGS: 408 13:44:42 -391.203258 0.0000 BFGS: 409 13:44:42 -391.203258 0.0000 BFGS: 410 13:44:42 -391.203258 0.0000 BFGS: 411 13:44:42 -391.203258 0.0000 BFGS: 412 13:44:42 -391.203258 0.0000 BFGS: 413 13:44:42 -391.203258 0.0000 BFGS: 414 13:44:42 -391.203258 0.0000 BFGS: 415 13:44:42 -391.203258 0.0000 BFGS: 416 13:44:42 -391.203258 0.0000 BFGS: 417 13:44:42 -391.203258 0.0000 BFGS: 418 13:44:42 -391.203258 0.0000 BFGS: 419 13:44:42 -391.203258 0.0000 BFGS: 420 13:44:42 -391.203258 0.0000 BFGS: 421 13:44:42 -391.203258 0.0000 BFGS: 422 13:44:42 -391.203258 0.0000 BFGS: 423 13:44:42 -391.203258 0.0000 BFGS: 424 13:44:42 -391.203258 0.0000 BFGS: 425 13:44:42 -391.203258 0.0000 BFGS: 426 13:44:43 -391.203258 0.0000 BFGS: 427 13:44:43 -391.203258 0.0000 BFGS: 428 13:44:43 -391.203258 0.0000 BFGS: 429 13:44:43 -391.203258 0.0000 BFGS: 430 13:44:43 -391.203258 0.0000 BFGS: 431 13:44:43 -391.203258 0.0000 BFGS: 432 13:44:43 -391.203258 0.0000 BFGS: 433 13:44:43 -391.203258 0.0000 BFGS: 434 13:44:43 -391.203258 0.0000 BFGS: 435 13:44:43 -391.203258 0.0000 BFGS: 436 13:44:43 -391.203258 0.0000 BFGS: 437 13:44:43 -391.203258 0.0000 BFGS: 438 13:44:43 -391.203258 0.0000 BFGS: 439 13:44:43 -391.203258 0.0000 BFGS: 440 13:44:43 -391.203258 0.0000 BFGS: 441 13:44:44 -391.203258 0.0000 BFGS: 442 13:44:44 -391.203258 0.0000 BFGS: 443 13:44:44 -391.203258 0.0000 BFGS: 444 13:44:44 -391.203258 0.0000 BFGS: 445 13:44:44 -391.203258 0.0000 BFGS: 446 13:44:44 -391.203258 0.0000 BFGS: 447 13:44:44 -391.203258 0.0000 BFGS: 448 13:44:44 -391.203258 0.0000 BFGS: 449 13:44:44 -391.203258 0.0000 BFGS: 450 13:44:44 -391.203258 0.0000 BFGS: 451 13:44:44 -391.203258 0.0000 BFGS: 452 13:44:44 -391.203258 0.0000 BFGS: 453 13:44:44 -391.203258 0.0000 BFGS: 454 13:44:44 -391.203258 0.0000 BFGS: 455 13:44:45 -391.203258 0.0000 BFGS: 456 13:44:45 -391.203258 0.0000 BFGS: 457 13:44:45 -391.203258 0.0000 BFGS: 458 13:44:45 -391.203258 0.0000 BFGS: 459 13:44:45 -391.203258 0.0000 BFGS: 460 13:44:45 -391.203258 0.0000 BFGS: 461 13:44:45 -391.203258 0.0000 BFGS: 462 13:44:45 -391.203258 0.0000 BFGS: 463 13:44:45 -391.203258 0.0000 BFGS: 464 13:44:45 -391.203258 0.0000 BFGS: 465 13:44:45 -391.203258 0.0000 BFGS: 466 13:44:45 -391.203258 0.0000 BFGS: 467 13:44:45 -391.203258 0.0000 BFGS: 468 13:44:46 -391.203258 0.0000 BFGS: 469 13:44:46 -391.203258 0.0000 BFGS: 470 13:44:46 -391.203258 0.0000 BFGS: 471 13:44:46 -391.203258 0.0000 BFGS: 472 13:44:46 -391.203258 0.0000 BFGS: 473 13:44:46 -391.203258 0.0000 BFGS: 474 13:44:46 -391.203258 0.0000 BFGS: 475 13:44:46 -391.203258 0.0000 BFGS: 476 13:44:46 -391.203258 0.0000 BFGS: 477 13:44:46 -391.203258 0.0000 BFGS: 478 13:44:46 -391.203258 0.0000 BFGS: 479 13:44:46 -391.203258 0.0000 BFGS: 480 13:44:46 -391.203258 0.0000 BFGS: 481 13:44:47 -391.203258 0.0000 BFGS: 482 13:44:47 -391.203258 0.0000 BFGS: 483 13:44:47 -391.203258 0.0000 BFGS: 484 13:44:47 -391.203258 0.0000 BFGS: 485 13:44:47 -391.203258 0.0000 BFGS: 486 13:44:47 -391.203258 0.0000 BFGS: 487 13:44:47 -391.203258 0.0000 BFGS: 488 13:44:47 -391.203258 0.0000 BFGS: 489 13:44:47 -391.203258 0.0000 BFGS: 490 13:44:47 -391.203258 0.0000 BFGS: 491 13:44:47 -391.203258 0.0000 BFGS: 492 13:44:47 -391.203258 0.0000 BFGS: 493 13:44:48 -391.203258 0.0000 BFGS: 494 13:44:48 -391.203258 0.0000 BFGS: 495 13:44:48 -391.203258 0.0000 BFGS: 496 13:44:48 -391.203258 0.0000 BFGS: 497 13:44:48 -391.203258 0.0000 BFGS: 498 13:44:48 -391.203258 0.0000 BFGS: 499 13:44:48 -391.203258 0.0000 BFGS: 500 13:44:48 -391.203258 0.0000 BFGS: 501 13:44:48 -391.203258 0.0000 BFGS: 502 13:44:48 -391.203258 0.0000 BFGS: 503 13:44:48 -391.203258 0.0000 BFGS: 504 13:44:48 -391.203258 0.0000 BFGS: 505 13:44:49 -391.203258 0.0000 BFGS: 506 13:44:49 -391.203258 0.0000 BFGS: 507 13:44:49 -391.203258 0.0000 BFGS: 508 13:44:49 -391.203258 0.0000 BFGS: 509 13:44:49 -391.203258 0.0000 BFGS: 510 13:44:49 -391.203258 0.0000 BFGS: 511 13:44:49 -391.203258 0.0000 BFGS: 512 13:44:49 -391.203258 0.0000 BFGS: 513 13:44:49 -391.203258 0.0000 BFGS: 514 13:44:49 -391.203258 0.0000 BFGS: 515 13:44:49 -391.203258 0.0000 BFGS: 516 13:44:49 -391.203258 0.0000 BFGS: 517 13:44:50 -391.203258 0.0000 BFGS: 518 13:44:50 -391.203258 0.0000 BFGS: 519 13:44:50 -391.203258 0.0000 BFGS: 520 13:44:50 -391.203258 0.0000 BFGS: 521 13:44:50 -391.203258 0.0000 BFGS: 522 13:44:50 -391.203258 0.0000 BFGS: 523 13:44:50 -391.203258 0.0000 Minimization converged after 523 steps. Maximum force component: 8.85733785278744e-09 eV/Angstrom Maximum stress component: 8.888936298328174e-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([7.70789202306624, 12.185613881039142, 15.824849591123899]) forces = [[-7.60056835e-31 2.40017617e-10 2.14650029e-09] [ 7.60056835e-31 -2.40017617e-10 2.14650029e-09] [ 0.00000000e+00 -4.97151804e-09 -2.21415744e-09] [ 0.00000000e+00 4.97151804e-09 -2.21415744e-09] [ 0.00000000e+00 -4.89166922e-09 1.89225655e-09] [ 0.00000000e+00 4.89166922e-09 1.89225655e-09] [ 0.00000000e+00 -5.22840097e-09 1.84323923e-09] [-3.80028417e-31 5.22840097e-09 1.84323923e-09] [ 0.00000000e+00 -4.67690207e-09 2.92012409e-09] [ 0.00000000e+00 4.67690207e-09 2.92012409e-09] [ 0.00000000e+00 -8.85733785e-09 -9.60085353e-10] [-7.60056835e-31 8.85733785e-09 -9.60085353e-10] [ 0.00000000e+00 -8.28650115e-10 3.32946923e-09] [-7.60056835e-31 8.28650115e-10 3.32946923e-09] [ 0.00000000e+00 -8.28786744e-10 -3.08155589e-09] [ 1.90014209e-31 8.28786744e-10 -3.08155589e-09] [ 0.00000000e+00 -2.24933610e-09 -4.00756152e-10] [ 0.00000000e+00 2.24933610e-09 -4.00756152e-10] [ 0.00000000e+00 3.51680096e-10 1.07551291e-09] [-3.08773089e-31 -3.51680096e-10 1.07551291e-09] [ 0.00000000e+00 -3.72242897e-09 3.16363869e-09] [-7.60056835e-31 3.72242897e-09 3.16363869e-09] [ 0.00000000e+00 -3.09012399e-09 8.91058088e-10] [ 0.00000000e+00 3.09012399e-09 8.91058088e-10] [ 0.00000000e+00 -3.38027034e-09 2.71473425e-09] [ 1.14008525e-30 3.38027034e-09 2.71473425e-09] [ 0.00000000e+00 -4.53812643e-09 6.18985387e-10] [ 0.00000000e+00 4.53812643e-09 6.18985387e-10] [-3.80028417e-31 -8.16946994e-10 -4.36511460e-09] [ 3.80028417e-31 8.16946994e-10 -4.36511460e-09] [ 0.00000000e+00 -7.45061994e-09 -5.79579333e-09] [ 0.00000000e+00 7.45061994e-09 -5.79579333e-09] [ 0.00000000e+00 -1.26257929e-09 5.11190997e-09] [ 2.13765985e-31 1.26257929e-09 5.11190997e-09] [-1.47933017e-09 5.13348086e-09 -1.38303856e-09] [ 1.47933017e-09 -5.13348086e-09 -1.38303856e-09] [-1.47933017e-09 -5.13348086e-09 -1.38303856e-09] [ 1.47933017e-09 5.13348086e-09 -1.38303856e-09] [ 7.03278941e-10 -2.19669512e-09 2.62996032e-09] [-7.03278941e-10 2.19669512e-09 2.62996032e-09] [ 7.03278941e-10 2.19669512e-09 2.62996032e-09] [-7.03278941e-10 -2.19669512e-09 2.62996032e-09] [-6.07470193e-09 -1.81224863e-09 -9.49117649e-10] [ 6.07470193e-09 1.81224863e-09 -9.49117649e-10] [-6.07470193e-09 1.81224863e-09 -9.49117649e-10] [ 6.07470193e-09 -1.81224863e-09 -9.49117649e-10] [ 2.01996056e-09 -2.25996027e-09 1.77544734e-10] [-2.01996056e-09 2.25996027e-09 1.77544734e-10] [ 2.01996056e-09 2.25996027e-09 1.77544734e-10] [-2.01996056e-09 -2.25996027e-09 1.77544734e-10] [-1.16521150e-09 4.42112929e-10 -7.08158295e-10] [ 1.16521150e-09 -4.42112929e-10 -7.08158295e-10] [-1.16521150e-09 -4.42112929e-10 -7.08158295e-10] [ 1.16521150e-09 4.42112929e-10 -7.08158295e-10] [ 8.06535824e-10 -7.68291161e-10 -6.78265609e-10] [-8.06535824e-10 7.68291161e-10 -6.78265609e-10] [ 8.06535824e-10 7.68291161e-10 -6.78265609e-10] [-8.06535824e-10 -7.68291161e-10 -6.78265609e-10] [-4.65580288e-11 1.84877723e-09 1.03765290e-09] [ 4.65580288e-11 -1.84877723e-09 1.03765290e-09] [-4.65580288e-11 -1.84877723e-09 1.03765290e-09] [ 4.65580288e-11 1.84877723e-09 1.03765290e-09] [ 3.69651300e-09 -3.21406440e-09 2.68641739e-10] [-3.69651300e-09 3.21406440e-09 2.68641739e-10] [ 3.69651300e-09 3.21406440e-09 2.68641739e-10] [-3.69651300e-09 -3.21406440e-09 2.68641739e-10] [ 1.30775619e-09 -1.54494776e-10 8.64167288e-10] [-1.30775619e-09 1.54494776e-10 8.64167288e-10] [ 1.30775619e-09 1.54494776e-10 8.64167288e-10] [-1.30775619e-09 -1.54494776e-10 8.64167288e-10] [ 1.91599938e-09 -3.61709955e-09 -1.20586136e-09] [-1.91599938e-09 3.61709955e-09 -1.20586136e-09] [ 1.91599938e-09 3.61709955e-09 -1.20586136e-09] [-1.91599938e-09 -3.61709955e-09 -1.20586136e-09] [-4.23757365e-09 4.74669443e-09 3.43150923e-10] [ 4.23757365e-09 -4.74669443e-09 3.43150923e-10] [-4.23757365e-09 -4.74669443e-09 3.43150923e-10] [ 4.23757365e-09 4.74669443e-09 3.43150923e-10] [-7.60056835e-31 -5.81801081e-09 1.10641233e-09] [ 0.00000000e+00 5.81801081e-09 1.10641233e-09] [ 0.00000000e+00 -6.02192670e-09 -1.10665724e-09] [ 0.00000000e+00 6.02192670e-09 -1.10665724e-09] [ 0.00000000e+00 2.32475004e-09 -2.07491263e-09] [ 3.80028417e-31 -2.32475004e-09 -2.07491263e-09] [ 0.00000000e+00 -4.74037671e-09 -1.22335954e-09] [ 0.00000000e+00 4.74037671e-09 -1.22335954e-09] [-3.04022734e-30 -1.59930434e-09 -1.62186058e-09] [ 1.52011367e-30 1.59930434e-09 -1.62186058e-09] [ 0.00000000e+00 -1.91599496e-09 -1.15635183e-09] [ 0.00000000e+00 1.91599496e-09 -1.15635183e-09] [ 0.00000000e+00 -3.08422217e-09 4.67744195e-09] [ 0.00000000e+00 3.08422217e-09 4.67744195e-09] [ 0.00000000e+00 -1.12753401e-10 -3.59517885e-09] [ 0.00000000e+00 1.12753401e-10 -3.59517885e-09] [-1.67468091e-09 -3.62174764e-09 -3.99037465e-09] [ 1.67468091e-09 3.62174764e-09 -3.99037465e-09] [-1.67468091e-09 3.62174764e-09 -3.99037465e-09] [ 1.67468091e-09 -3.62174764e-09 -3.99037465e-09] [ 1.09500457e-09 -1.78318728e-09 1.64594838e-09] [-1.09500457e-09 1.78318728e-09 1.64594838e-09] [ 1.09500457e-09 1.78318728e-09 1.64594838e-09] [-1.09500457e-09 -1.78318728e-09 1.64594838e-09]] stress = [-5.59381828e-11 -8.88893630e-11 5.77294893e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8353260595986587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0