element(s): ['O', 'P'] AFLOW prototype label: A5B2_hR28_161_a3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.606193', '1.3025423', '0.26870789', '0.37368687', '0.55390922', '0.280428', '0.43999304', '0.94406492', '0.05994984', '0.21773787', '0.10441705', '0.7794502', '0.34418934', '0.05691795', '0.87987985', '0.18726796'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0. 0. 0.26870789] [0.12913247 0.98478371 0.42477675] [0.53681404 0.18951301 0.40725088] [0.69506485 0.06516286 0.4093522 ] [0. 0. 0.37368687] [0.68222936 0.18742063 0.37468859]] spacegroup = 161 cell = [[10.6062, 0, 0], [-5.3031, 9.1852386376185, 0], [0, 0, 13.815]] ========================================= Step Time Energy fmax BFGS: 0 15:53:52 -115.204637 227.462885 BFGS: 1 15:53:52 -401.005562 75.819307 BFGS: 2 15:53:52 -473.551615 69.447603 BFGS: 3 15:53:52 -521.535712 60.617785 BFGS: 4 15:53:52 -567.232677 49.329689 BFGS: 5 15:53:52 -594.389462 39.786120 BFGS: 6 15:53:52 -622.841732 36.394380 BFGS: 7 15:53:53 -647.760758 33.996471 BFGS: 8 15:53:53 -668.605551 31.495436 BFGS: 9 15:53:53 -687.442806 28.784179 BFGS: 10 15:53:53 -704.209187 24.367642 BFGS: 11 15:53:54 -717.658605 16.460592 BFGS: 12 15:53:54 -727.727106 10.012843 BFGS: 13 15:53:54 -739.690672 7.180395 BFGS: 14 15:53:55 -745.691931 3.242816 BFGS: 15 15:53:55 -746.645578 3.571376 BFGS: 16 15:53:55 -747.058212 3.391970 BFGS: 17 15:53:55 -747.720799 2.969358 BFGS: 18 15:53:55 -748.266292 2.638702 BFGS: 19 15:53:56 -748.790607 2.422362 BFGS: 20 15:53:56 -749.316657 2.586833 BFGS: 21 15:53:56 -749.854719 2.746521 BFGS: 22 15:53:57 -750.404652 2.918561 BFGS: 23 15:53:57 -751.006342 3.065065 BFGS: 24 15:53:57 -751.698527 3.173303 BFGS: 25 15:53:58 -752.516386 3.242073 BFGS: 26 15:53:58 -753.497872 3.278288 BFGS: 27 15:53:58 -754.682554 3.276612 BFGS: 28 15:53:58 -756.094593 3.255394 BFGS: 29 15:53:58 -757.767917 3.223891 BFGS: 30 15:53:58 -759.746594 3.192483 BFGS: 31 15:53:59 -762.091284 3.521289 BFGS: 32 15:53:59 -764.907624 4.171512 BFGS: 33 15:53:59 -768.375291 4.946565 BFGS: 34 15:54:00 -772.802925 5.889826 BFGS: 35 15:54:00 -778.728645 7.079399 BFGS: 36 15:54:01 -787.085857 8.644135 BFGS: 37 15:54:01 -799.439319 10.710257 BFGS: 38 15:54:01 -815.777837 12.670738 BFGS: 39 15:54:01 -833.739029 12.257308 BFGS: 40 15:54:02 -843.625745 6.577476 BFGS: 41 15:54:02 -845.983821 4.505650 BFGS: 42 15:54:02 -847.426618 4.485094 BFGS: 43 15:54:02 -848.599002 4.402832 BFGS: 44 15:54:02 -849.629502 4.285207 BFGS: 45 15:54:03 -850.560547 4.144908 BFGS: 46 15:54:03 -851.413295 3.969593 BFGS: 47 15:54:04 -852.201158 3.768444 BFGS: 48 15:54:05 -852.937405 3.543706 BFGS: 49 15:54:06 -853.633208 3.298364 BFGS: 50 15:54:06 -854.298888 3.035662 BFGS: 51 15:54:06 -854.943483 2.759405 BFGS: 52 15:54:06 -855.574896 2.473474 BFGS: 53 15:54:06 -856.199835 2.358598 BFGS: 54 15:54:07 -856.823794 2.301274 BFGS: 55 15:54:07 -857.450893 2.252285 BFGS: 56 15:54:07 -858.083370 2.210564 BFGS: 57 15:54:07 -858.717639 2.174285 BFGS: 58 15:54:08 -859.355585 2.140915 BFGS: 59 15:54:08 -860.000125 2.111104 BFGS: 60 15:54:09 -860.654726 2.085623 BFGS: 61 15:54:10 -861.323595 2.063402 BFGS: 62 15:54:10 -862.007247 2.047634 BFGS: 63 15:54:10 -862.710025 2.033172 BFGS: 64 15:54:11 -863.434114 2.144370 BFGS: 65 15:54:12 -864.184040 2.277550 BFGS: 66 15:54:13 -864.964601 2.406884 BFGS: 67 15:54:13 -865.779534 2.530320 BFGS: 68 15:54:14 -866.633600 2.649880 BFGS: 69 15:54:15 -867.532226 2.765493 BFGS: 70 15:54:15 -868.481649 2.881204 BFGS: 71 15:54:16 -869.491988 3.020413 BFGS: 72 15:54:16 -870.569191 3.224009 BFGS: 73 15:54:17 -871.720385 3.414025 BFGS: 74 15:54:17 -872.956772 3.591328 BFGS: 75 15:54:17 -874.292777 3.758689 BFGS: 76 15:54:18 -875.746049 3.918770 BFGS: 77 15:54:18 -877.335980 4.067368 BFGS: 78 15:54:19 -879.090044 4.221534 BFGS: 79 15:54:19 -881.033122 4.373975 BFGS: 80 15:54:20 -883.207317 4.531476 BFGS: 81 15:54:21 -885.653864 4.699153 BFGS: 82 15:54:21 -888.424659 4.877599 BFGS: 83 15:54:21 -891.573721 5.197989 BFGS: 84 15:54:22 -895.167457 5.555661 BFGS: 85 15:54:22 -899.249835 5.945835 BFGS: 86 15:54:22 -903.857158 6.345365 BFGS: 87 15:54:23 -909.000620 6.738920 BFGS: 88 15:54:23 -914.648360 7.091400 BFGS: 89 15:54:23 -920.723521 7.365712 BFGS: 90 15:54:24 -927.125924 7.513780 BFGS: 91 15:54:24 -933.698811 7.493334 BFGS: 92 15:54:25 -940.294953 7.265702 BFGS: 93 15:54:25 -946.761034 6.833549 BFGS: 94 15:54:25 -952.970257 6.981101 BFGS: 95 15:54:26 -958.860743 7.270786 BFGS: 96 15:54:26 -964.672843 7.562027 BFGS: 97 15:54:27 -970.454477 7.800814 BFGS: 98 15:54:27 -976.414238 8.079464 BFGS: 99 15:54:28 -982.630372 8.291693 BFGS: 100 15:54:28 -989.471291 8.614521 BFGS: 101 15:54:28 -996.988830 8.787499 BFGS: 102 15:54:29 -1006.159902 9.332903 BFGS: 103 15:54:29 -1015.976590 9.391481 BFGS: 104 15:54:29 -1022.808534 9.174222 BFGS: 105 15:54:30 -1035.151709 8.927735 BFGS: 106 15:54:30 -1040.904155 8.973240 BFGS: 107 15:54:30 -1043.272267 9.151862 BFGS: 108 15:54:30 -1044.867772 9.295166 BFGS: 109 15:54:31 -1046.239072 9.394987 BFGS: 110 15:54:31 -1047.504710 9.461630 BFGS: 111 15:54:31 -1048.710408 9.511215 BFGS: 112 15:54:32 -1049.874457 9.547234 BFGS: 113 15:54:32 -1051.008747 9.575057 BFGS: 114 15:54:32 -1052.119625 9.595868 BFGS: 115 15:54:33 -1053.212537 9.613441 BFGS: 116 15:54:33 -1054.289519 9.624889 BFGS: 117 15:54:33 -1055.354691 9.633634 BFGS: 118 15:54:34 -1056.409086 9.639178 BFGS: 119 15:54:34 -1057.454846 9.644316 BFGS: 120 15:54:34 -1058.493185 9.645245 BFGS: 121 15:54:34 -1059.524623 9.644381 BFGS: 122 15:54:34 -1060.550692 9.644857 BFGS: 123 15:54:35 -1061.570363 9.640017 BFGS: 124 15:54:35 -1062.586192 9.634867 BFGS: 125 15:54:35 -1063.597473 9.627909 BFGS: 126 15:54:36 -1064.605324 9.620104 BFGS: 127 15:54:36 -1065.609558 9.610872 BFGS: 128 15:54:36 -1066.610892 9.600821 BFGS: 129 15:54:36 -1067.609219 9.589553 BFGS: 130 15:54:37 -1068.605075 9.577532 BFGS: 131 15:54:37 -1069.598358 9.564435 BFGS: 132 15:54:38 -1070.589507 9.550653 BFGS: 133 15:54:38 -1071.578404 9.535899 BFGS: 134 15:54:38 -1072.565432 9.520528 BFGS: 135 15:54:38 -1073.550448 9.504261 BFGS: 136 15:54:39 -1074.533816 9.487450 BFGS: 137 15:54:39 -1075.515348 9.469797 BFGS: 138 15:54:40 -1076.495705 9.453877 BFGS: 139 15:54:40 -1077.474328 9.435312 BFGS: 140 15:54:40 -1078.451366 9.415938 BFGS: 141 15:54:41 -1079.427295 9.396204 BFGS: 142 15:54:41 -1080.401597 9.375609 BFGS: 143 15:54:42 -1081.375303 9.356334 BFGS: 144 15:54:42 -1082.348012 9.335079 BFGS: 145 15:54:42 -1083.319702 9.313623 BFGS: 146 15:54:42 -1084.290244 9.294246 BFGS: 147 15:54:43 -1085.259086 9.271060 BFGS: 148 15:54:43 -1086.228679 9.251322 BFGS: 149 15:54:43 -1087.194750 9.226811 BFGS: 150 15:54:43 -1088.162564 9.207613 BFGS: 151 15:54:43 -1089.126652 9.181977 BFGS: 152 15:54:44 -1090.093240 9.159650 BFGS: 153 15:54:44 -1091.056000 9.133987 BFGS: 154 15:54:44 -1092.020721 9.110830 BFGS: 155 15:54:44 -1092.982981 9.087556 BFGS: 156 15:54:45 -1093.946023 9.063362 BFGS: 157 15:54:45 -1094.907331 9.038375 BFGS: 158 15:54:45 -1095.869328 9.014263 BFGS: 159 15:54:46 -1096.830400 8.989541 BFGS: 160 15:54:46 -1097.791924 8.966630 BFGS: 161 15:54:46 -1098.753160 8.942027 BFGS: 162 15:54:46 -1099.714330 8.917879 BFGS: 163 15:54:47 -1100.675647 8.893812 BFGS: 164 15:54:47 -1101.637041 8.869955 BFGS: 165 15:54:48 -1102.598691 8.846298 BFGS: 166 15:54:48 -1103.560550 8.822852 BFGS: 167 15:54:48 -1104.522774 8.799677 BFGS: 168 15:54:48 -1105.485324 8.776741 BFGS: 169 15:54:49 -1106.448329 8.754115 BFGS: 170 15:54:49 -1107.411748 8.731750 BFGS: 171 15:54:49 -1108.375686 8.709713 BFGS: 172 15:54:49 -1109.340091 8.687947 BFGS: 173 15:54:50 -1110.305041 8.666507 BFGS: 174 15:54:50 -1111.270688 8.647929 BFGS: 175 15:54:51 -1112.236844 8.626777 BFGS: 176 15:54:51 -1113.203471 8.609738 BFGS: 177 15:54:51 -1114.172361 8.590143 BFGS: 178 15:54:51 -1115.141780 8.570172 BFGS: 179 15:54:52 -1116.112682 8.551137 BFGS: 180 15:54:52 -1117.084260 8.535730 BFGS: 181 15:54:52 -1118.057012 8.517363 BFGS: 182 15:54:52 -1119.029958 8.502413 BFGS: 183 15:54:53 -1119.987790 8.491695 BFGS: 184 15:54:53 -1120.971835 8.473994 BFGS: 185 15:54:54 -1121.953508 8.462230 BFGS: 186 15:54:54 -1122.938602 8.452364 BFGS: 187 15:54:54 -1123.930004 8.435486 BFGS: 188 15:54:55 -1124.930097 8.421377 BFGS: 189 15:54:55 -1125.938463 8.406451 BFGS: 190 15:54:55 -1126.958901 8.394469 BFGS: 191 15:54:56 -1127.992168 8.386349 BFGS: 192 15:54:56 -1129.040762 8.377409 BFGS: 193 15:54:57 -1130.109609 8.369263 BFGS: 194 15:54:57 -1131.196953 8.363933 BFGS: 195 15:54:57 -1132.302215 8.358202 BFGS: 196 15:54:57 -1133.427868 8.354817 BFGS: 197 15:54:58 -1134.573596 8.352970 BFGS: 198 15:54:58 -1135.740081 8.350636 BFGS: 199 15:54:58 -1136.928092 8.348943 BFGS: 200 15:54:59 -1138.138408 8.353385 BFGS: 201 15:54:59 -1139.370786 8.345601 BFGS: 202 15:54:59 -1140.630654 8.341788 BFGS: 203 15:54:59 -1141.940080 8.323078 BFGS: 204 15:54:59 -1143.227934 8.284933 BFGS: 205 15:55:00 -1144.682810 8.308141 BFGS: 206 15:55:00 -1146.110854 8.307153 BFGS: 207 15:55:00 -1147.555599 8.300074 BFGS: 208 15:55:01 -1149.010525 8.289433 BFGS: 209 15:55:01 -1150.459609 8.274146 BFGS: 210 15:55:01 -1151.887360 8.255693 BFGS: 211 15:55:01 -1153.301471 8.233466 BFGS: 212 15:55:02 -1154.700500 8.211412 BFGS: 213 15:55:02 -1156.079479 8.184429 BFGS: 214 15:55:02 -1157.436021 8.155011 BFGS: 215 15:55:02 -1158.773701 8.124086 BFGS: 216 15:55:03 -1160.096243 8.091788 BFGS: 217 15:55:03 -1161.407285 8.058580 BFGS: 218 15:55:03 -1162.710603 8.026791 BFGS: 219 15:55:03 -1164.007069 7.991769 BFGS: 220 15:55:03 -1165.319548 7.956892 BFGS: 221 15:55:04 -1166.624766 7.923698 BFGS: 222 15:55:04 -1167.932969 7.888695 BFGS: 223 15:55:04 -1169.246298 7.858604 BFGS: 224 15:55:04 -1170.569464 7.828901 BFGS: 225 15:55:04 -1171.894983 7.796495 BFGS: 226 15:55:05 -1173.216909 7.764028 BFGS: 227 15:55:05 -1174.538848 7.734777 BFGS: 228 15:55:05 -1175.860588 7.706893 BFGS: 229 15:55:05 -1177.188931 7.685358 BFGS: 230 15:55:05 -1178.530451 7.664589 BFGS: 231 15:55:06 -1179.887595 7.645566 BFGS: 232 15:55:06 -1181.259880 7.627856 BFGS: 233 15:55:06 -1182.656462 7.614151 BFGS: 234 15:55:06 -1184.080402 7.602802 BFGS: 235 15:55:06 -1185.540577 7.595234 BFGS: 236 15:55:06 -1187.043422 7.590914 BFGS: 237 15:55:06 -1188.603606 7.590493 BFGS: 238 15:55:07 -1190.223112 7.593821 BFGS: 239 15:55:07 -1191.911965 7.996869 BFGS: 240 15:55:07 -1193.682320 8.503823 BFGS: 241 15:55:07 -1195.547067 9.038709 BFGS: 242 15:55:07 -1197.484930 9.593903 BFGS: 243 15:55:07 -1199.495283 10.166403 BFGS: 244 15:55:08 -1201.588898 10.758776 BFGS: 245 15:55:08 -1203.773295 11.368991 BFGS: 246 15:55:08 -1206.054675 11.995178 BFGS: 247 15:55:08 -1208.447193 12.635543 BFGS: 248 15:55:08 -1210.960024 13.286224 BFGS: 249 15:55:08 -1213.615266 13.943136 BFGS: 250 15:55:08 -1216.428182 14.598104 BFGS: 251 15:55:08 -1219.436765 15.240823 BFGS: 252 15:55:08 -1222.668188 15.850830 BFGS: 253 15:55:09 -1226.185323 16.394789 BFGS: 254 15:55:09 -1230.013983 16.807229 BFGS: 255 15:55:09 -1234.105292 16.973344 BFGS: 256 15:55:09 -1237.904317 16.811943 BFGS: 257 15:55:09 -1240.946081 16.472920 BFGS: 258 15:55:09 -1243.336829 16.125655 BFGS: 259 15:55:09 -1245.442429 15.775369 BFGS: 260 15:55:09 -1247.285068 15.472285 BFGS: 261 15:55:09 -1249.019900 15.192969 BFGS: 262 15:55:10 -1250.641341 14.946925 BFGS: 263 15:55:10 -1252.212494 14.716587 BFGS: 264 15:55:10 -1253.719275 14.511624 BFGS: 265 15:55:10 -1255.196026 14.319312 BFGS: 266 15:55:10 -1256.636098 14.142652 BFGS: 267 15:55:10 -1258.055250 13.976018 BFGS: 268 15:55:10 -1259.444287 13.823051 BFGS: 269 15:55:10 -1260.818639 13.677722 BFGS: 270 15:55:10 -1262.166985 13.544740 BFGS: 271 15:55:11 -1263.510259 13.414528 BFGS: 272 15:55:11 -1264.822818 13.299001 BFGS: 273 15:55:11 -1266.134010 13.185022 BFGS: 274 15:55:11 -1267.415221 13.084683 BFGS: 275 15:55:11 -1268.699968 12.983078 BFGS: 276 15:55:11 -1269.953817 12.895399 BFGS: 277 15:55:11 -1271.213600 12.804841 BFGS: 278 15:55:12 -1272.444568 12.727175 BFGS: 279 15:55:12 -1273.679736 12.646950 BFGS: 280 15:55:12 -1274.891262 12.577105 BFGS: 281 15:55:12 -1276.103365 12.506007 BFGS: 282 15:55:12 -1277.297237 12.442578 BFGS: 283 15:55:12 -1278.488784 12.378981 BFGS: 284 15:55:13 -1279.666193 12.320924 BFGS: 285 15:55:13 -1280.839640 12.263265 BFGS: 286 15:55:13 -1282.001759 12.209626 BFGS: 287 15:55:13 -1283.159189 12.156571 BFGS: 288 15:55:13 -1284.307220 12.106453 BFGS: 289 15:55:13 -1285.450779 12.052480 BFGS: 290 15:55:13 -1286.581041 12.008651 BFGS: 291 15:55:13 -1287.711542 11.962902 BFGS: 292 15:55:14 -1288.827983 11.922443 BFGS: 293 15:55:14 -1289.946667 11.879734 BFGS: 294 15:55:14 -1291.059942 11.836566 BFGS: 295 15:55:14 -1292.169712 11.792699 BFGS: 296 15:55:14 -1293.273819 11.749633 BFGS: 297 15:55:14 -1294.374976 11.705360 BFGS: 298 15:55:15 -1295.468995 11.662661 BFGS: 299 15:55:15 -1296.560409 11.618752 BFGS: 300 15:55:15 -1297.645874 11.575495 BFGS: 301 15:55:15 -1298.727999 11.531294 BFGS: 302 15:55:15 -1299.804822 11.487250 BFGS: 303 15:55:15 -1300.878451 11.442334 BFGS: 304 15:55:16 -1301.943117 11.399262 BFGS: 305 15:55:16 -1303.008604 11.352557 BFGS: 306 15:55:16 -1304.067198 11.306817 BFGS: 307 15:55:16 -1305.123154 11.259291 BFGS: 308 15:55:16 -1306.174549 11.211271 BFGS: 309 15:55:16 -1307.220664 11.162400 BFGS: 310 15:55:16 -1308.264325 11.112137 BFGS: 311 15:55:17 -1309.301474 11.062432 BFGS: 312 15:55:17 -1310.335361 11.010943 BFGS: 313 15:55:17 -1311.364218 10.956054 BFGS: 314 15:55:17 -1312.382316 10.907020 BFGS: 315 15:55:17 -1313.404189 10.851083 BFGS: 316 15:55:18 -1314.416341 10.797451 BFGS: 317 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43.960035 BFGS: 985 15:57:27 -2921.883800 43.616667 BFGS: 986 15:57:27 -2923.874784 43.273292 BFGS: 987 15:57:27 -2925.786932 42.951051 BFGS: 988 15:57:27 -2927.618457 42.638623 BFGS: 989 15:57:28 -2929.376876 42.351563 BFGS: 990 15:57:28 -2931.064706 42.084239 BFGS: 991 15:57:28 -2932.700219 41.840323 BFGS: 992 15:57:28 -2934.301290 41.606948 BFGS: 993 15:57:29 -2935.916483 41.498528 BFGS: 994 15:57:29 -2937.702902 41.321602 BFGS: 995 15:57:29 -2939.717012 41.116801 BFGS: 996 15:57:29 -2941.953181 40.815283 BFGS: 997 15:57:30 -2944.431266 40.493694 BFGS: 998 15:57:30 -2947.042118 40.046683 BFGS: 999 15:57:30 -2949.726539 39.655672 BFGS: 1000 15:57:30 -2952.301957 39.161382 BFGS: 1001 15:57:31 -2954.839700 38.672486 BFGS: 1002 15:57:31 -2957.364946 37.971170 BFGS: 1003 15:57:31 -2959.923891 37.126900 BFGS: 1004 15:57:31 -2962.550701 35.951745 BFGS: 1005 15:57:32 -2965.129485 34.542698 BFGS: 1006 15:57:32 -2967.250836 32.973224 BFGS: 1007 15:57:32 -2969.061812 31.329900 BFGS: 1008 15:57:32 -2970.470854 29.554604 BFGS: 1009 15:57:33 -2971.642225 27.696296 BFGS: 1010 15:57:33 -2972.465159 25.650156 BFGS: 1011 15:57:33 -2972.963649 24.269470 BFGS: 1012 15:57:33 -2973.280543 23.193061 BFGS: 1013 15:57:33 -2973.528461 22.503662 BFGS: 1014 15:57:34 -2973.752073 21.987558 BFGS: 1015 15:57:34 -2973.958021 21.585366 BFGS: 1016 15:57:34 -2974.145895 21.266022 BFGS: 1017 15:57:34 -2974.313547 20.998188 BFGS: 1018 15:57:35 -2974.457743 20.776169 BFGS: 1019 15:57:35 -2974.576335 20.595757 BFGS: 1020 15:57:35 -2974.666809 20.442175 BFGS: 1021 15:57:36 -2974.729651 20.318600 BFGS: 1022 15:57:36 -2974.762077 20.297706 BFGS: 1023 15:57:36 -2974.809972 20.321196 BFGS: 1024 15:57:36 -2974.831325 20.360999 BFGS: 1025 15:57:37 -2974.843528 20.398025 BFGS: 1026 15:57:37 -2974.848906 20.408378 BFGS: 1027 15:57:37 -2974.852448 20.404618 BFGS: 1028 15:57:37 -2974.854409 20.411699 BFGS: 1029 15:57:38 -2974.857853 20.426372 BFGS: 1030 15:57:38 -2974.861022 20.451719 BFGS: 1031 15:57:38 -2974.865157 20.489340 BFGS: 1032 15:57:38 -2974.868858 20.532447 BFGS: 1033 15:57:39 -2974.871605 20.552771 BFGS: 1034 15:57:39 -2974.873005 20.551155 BFGS: 1035 15:57:39 -2974.873741 20.526896 BFGS: 1036 15:57:39 -2974.874222 20.506182 BFGS: 1037 15:57:39 -2974.874561 20.477703 BFGS: 1038 15:57:39 -2974.874879 20.448362 BFGS: 1039 15:57:39 -2974.875091 20.427535 BFGS: 1040 15:57:40 -2974.875245 20.410719 BFGS: 1041 15:57:40 -2974.875313 20.411213 BFGS: 1042 15:57:40 -2974.875372 20.417235 BFGS: 1043 15:57:40 -2974.875384 20.418573 BFGS: 1044 15:57:40 -2974.875406 20.421958 BFGS: 1045 15:57:41 -2974.875420 20.422768 BFGS: 1046 15:57:41 -2974.875496 20.425247 BFGS: 1047 15:57:41 -2974.875639 20.442329 BFGS: 1048 15:57:42 -2974.875841 20.441410 BFGS: 1049 15:57:42 -2974.889794 20.408843 BFGS: 1050 15:57:42 -2974.909569 20.378044 BFGS: 1051 15:57:43 -2974.978442 20.303453 BFGS: 1052 15:57:43 -2975.140000 20.200025 BFGS: 1053 15:57:43 -2975.582968 20.006437 BFGS: 1054 15:57:43 -2976.698515 19.576658 BFGS: 1055 15:57:44 -2978.008566 19.142349 BFGS: 1056 15:57:44 -2979.496645 18.705149 BFGS: 1057 15:57:44 -2981.077188 18.291713 BFGS: 1058 15:57:44 -2982.717307 17.888706 BFGS: 1059 15:57:45 -2984.395903 17.494072 BFGS: 1060 15:57:45 -2986.103663 17.106828 BFGS: 1061 15:57:45 -2987.795629 16.746224 BFGS: 1062 15:57:45 -2989.537642 16.371598 BFGS: 1063 15:57:46 -2991.261390 16.009878 BFGS: 1064 15:57:46 -2993.015826 15.636831 BFGS: 1065 15:57:46 -2994.770636 15.267622 BFGS: 1066 15:57:46 -2996.524514 14.885429 BFGS: 1067 15:57:47 -2998.272308 14.505690 BFGS: 1068 15:57:47 -3000.017242 14.111832 BFGS: 1069 15:57:47 -3001.748145 13.713144 BFGS: 1070 15:57:47 -3003.466947 13.304082 BFGS: 1071 15:57:47 -3005.154892 12.892709 BFGS: 1072 15:57:47 -3006.843764 12.464994 BFGS: 1073 15:57:48 -3008.510592 12.030663 BFGS: 1074 15:57:48 -3010.129685 11.585792 BFGS: 1075 15:57:48 -3011.752302 11.122653 BFGS: 1076 15:57:49 -3013.344575 10.649432 BFGS: 1077 15:57:49 -3014.904659 10.145841 BFGS: 1078 15:57:49 -3016.431607 9.637036 BFGS: 1079 15:57:49 -3017.928738 9.100706 BFGS: 1080 15:57:50 -3019.364121 8.546834 BFGS: 1081 15:57:50 -3020.739108 7.981687 BFGS: 1082 15:57:50 -3022.059857 7.401629 BFGS: 1083 15:57:50 -3023.343146 6.773079 BFGS: 1084 15:57:51 -3024.512081 6.154507 BFGS: 1085 15:57:51 -3025.649482 5.480362 BFGS: 1086 15:57:51 -3026.681573 4.776103 BFGS: 1087 15:57:52 -3027.600911 4.057724 BFGS: 1088 15:57:52 -3028.412127 3.289861 BFGS: 1089 15:57:52 -3029.077281 2.478991 BFGS: 1090 15:57:52 -3029.573535 1.618347 BFGS: 1091 15:57:53 -3029.872045 0.717752 BFGS: 1092 15:57:53 -3029.938959 0.118075 BFGS: 1093 15:57:53 -3029.940261 0.094963 BFGS: 1094 15:57:54 -3029.942142 0.067737 BFGS: 1095 15:57:54 -3029.942339 0.030772 BFGS: 1096 15:57:54 -3029.942446 0.012070 BFGS: 1097 15:57:54 -3029.942459 0.004562 BFGS: 1098 15:57:55 -3029.942461 0.002450 BFGS: 1099 15:57:55 -3029.942462 0.000762 BFGS: 1100 15:57:55 -3029.942462 0.000340 BFGS: 1101 15:57:56 -3029.942462 0.000177 BFGS: 1102 15:57:56 -3029.942462 0.000068 BFGS: 1103 15:57:56 -3029.942462 0.000023 BFGS: 1104 15:57:56 -3029.942462 0.000012 BFGS: 1105 15:57:57 -3029.942462 0.000002 BFGS: 1106 15:57:57 -3029.942462 0.000001 BFGS: 1107 15:57:57 -3029.942462 0.000000 BFGS: 1108 15:57:58 -3029.942462 0.000000 BFGS: 1109 15:57:58 -3029.942462 0.000000 BFGS: 1110 15:57:58 -3029.942462 0.000000 BFGS: 1111 15:57:59 -3029.942462 0.000000 Minimization converged after 1111 steps. Maximum force component: 8.061220249730491e-09 eV/Angstrom Maximum stress component: 4.697757082793516e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 1.75250520e-01] [0.00000000e+00 2.23650869e-17 6.75250520e-01] [6.66666667e-01 3.33333333e-01 5.08583853e-01] [6.66666667e-01 3.33333333e-01 8.58385289e-03] [3.33333333e-01 6.66666667e-01 8.41917186e-01] [3.33333333e-01 6.66666667e-01 3.41917186e-01] [2.98280290e-01 1.96068226e-01 4.58393482e-01] [8.03931774e-01 1.02212065e-01 4.58393482e-01] [8.97787935e-01 7.01719710e-01 4.58393482e-01] [8.03931774e-01 7.01719710e-01 9.58393482e-01] [8.97787935e-01 1.96068226e-01 9.58393482e-01] [2.98280290e-01 1.02212065e-01 9.58393482e-01] [9.64946957e-01 5.29401559e-01 7.91726815e-01] [4.70598441e-01 4.35545398e-01 7.91726815e-01] [5.64454602e-01 3.50530431e-02 7.91726815e-01] [4.70598441e-01 3.50530431e-02 2.91726815e-01] [5.64454602e-01 5.29401559e-01 2.91726815e-01] [9.64946957e-01 4.35545398e-01 2.91726815e-01] [6.31613624e-01 8.62734892e-01 1.25060148e-01] [1.37265108e-01 7.68878731e-01 1.25060148e-01] [2.31121269e-01 3.68386376e-01 1.25060148e-01] [1.37265108e-01 3.68386376e-01 6.25060148e-01] [2.31121269e-01 8.62734892e-01 6.25060148e-01] [6.31613624e-01 7.68878731e-01 6.25060148e-01] [5.19995172e-01 2.95837794e-01 3.79017909e-01] [7.04162206e-01 2.24157377e-01 3.79017909e-01] [7.75842623e-01 4.80004828e-01 3.79017909e-01] [7.04162206e-01 4.80004828e-01 8.79017909e-01] [7.75842623e-01 2.95837794e-01 8.79017909e-01] [5.19995172e-01 2.24157377e-01 8.79017909e-01] [1.86661839e-01 6.29171128e-01 7.12351243e-01] [3.70828872e-01 5.57490711e-01 7.12351243e-01] [4.42509289e-01 8.13338161e-01 7.12351243e-01] [3.70828872e-01 8.13338161e-01 2.12351243e-01] [4.42509289e-01 6.29171128e-01 2.12351243e-01] [1.86661839e-01 5.57490711e-01 2.12351243e-01] [8.53328505e-01 9.62504461e-01 4.56845761e-02] [3.74955389e-02 8.90824044e-01 4.56845761e-02] [1.09175956e-01 1.46671495e-01 4.56845761e-02] [3.74955389e-02 1.46671495e-01 5.45684576e-01] [1.09175956e-01 9.62504461e-01 5.45684576e-01] [8.53328505e-01 8.90824044e-01 5.45684576e-01] [9.00705348e-01 2.04583179e-01 3.29845606e-01] [7.95416821e-01 6.96122169e-01 3.29845606e-01] [3.03877831e-01 9.92946523e-02 3.29845606e-01] [7.95416821e-01 9.92946523e-02 8.29845606e-01] [3.03877831e-01 2.04583179e-01 8.29845606e-01] [9.00705348e-01 6.96122169e-01 8.29845606e-01] [5.67372014e-01 5.37916512e-01 6.63178940e-01] [4.62083488e-01 2.94555024e-02 6.63178940e-01] [9.70544498e-01 4.32627986e-01 6.63178940e-01] [4.62083488e-01 4.32627986e-01 1.63178940e-01] [9.70544498e-01 5.37916512e-01 1.63178940e-01] [5.67372014e-01 2.94555024e-02 1.63178940e-01] [2.34038681e-01 8.71249845e-01 9.96512273e-01] [1.28750155e-01 3.62788836e-01 9.96512273e-01] [6.37211164e-01 7.65961319e-01 9.96512273e-01] [1.28750155e-01 7.65961319e-01 4.96512273e-01] [6.37211164e-01 8.71249845e-01 4.96512273e-01] [2.34038681e-01 3.62788836e-01 4.96512273e-01] [0.00000000e+00 0.00000000e+00 3.82272012e-01] [0.00000000e+00 1.22140100e-17 8.82272012e-01] [6.66666667e-01 3.33333333e-01 7.15605345e-01] [6.66666667e-01 3.33333333e-01 2.15605345e-01] [3.33333333e-01 6.66666667e-01 4.89386787e-02] [3.33333333e-01 6.66666667e-01 5.48938679e-01] [4.43786119e-01 2.00659745e-02 4.77147488e-01] [9.79934026e-01 4.23720144e-01 4.77147488e-01] [5.76279856e-01 5.56213881e-01 4.77147488e-01] [9.79934026e-01 5.56213881e-01 9.77147488e-01] [5.76279856e-01 2.00659745e-02 9.77147488e-01] [4.43786119e-01 4.23720144e-01 9.77147488e-01] [1.10452785e-01 3.53399308e-01 8.10480822e-01] [6.46600692e-01 7.57053478e-01 8.10480822e-01] [2.42946522e-01 8.89547215e-01 8.10480822e-01] [6.46600692e-01 8.89547215e-01 3.10480822e-01] [2.42946522e-01 3.53399308e-01 3.10480822e-01] [1.10452785e-01 7.57053478e-01 3.10480822e-01] [7.77119452e-01 6.86732641e-01 1.43814155e-01] [3.13267359e-01 9.03868110e-02 1.43814155e-01] [9.09613189e-01 2.22880548e-01 1.43814155e-01] [3.13267359e-01 2.22880548e-01 6.43814155e-01] [9.09613189e-01 6.86732641e-01 6.43814155e-01] [7.77119452e-01 9.03868110e-02 6.43814155e-01]] cellpar = Cell([[5.839166688558398, 2.1562140196992532e-16, -1.3410597622258253e-15], [-2.919583344279199, 5.056866689223612, -2.3871967206148887e-15], [-2.7211753044770265e-15, -6.757350265277466e-15, 8.829414890719098]]) forces = [[ 5.73561811e-27 1.40802745e-26 -1.83978305e-11] [ 5.73561811e-27 1.39668049e-26 -1.83978305e-11] [ 5.71105123e-27 1.40802745e-26 -1.83978305e-11] [ 5.80112979e-27 1.38533353e-26 -1.83978305e-11] [ 5.67010642e-27 1.40802745e-26 -1.83978305e-11] [ 5.80112979e-27 1.38533353e-26 -1.83978305e-11] [ 8.07822279e-10 9.95625151e-11 9.26189047e-10] [-4.90134807e-10 6.49813357e-10 9.26189047e-10] [-3.17687472e-10 -7.49375872e-10 9.26189047e-10] [ 3.17687472e-10 -7.49375872e-10 9.26189047e-10] [-8.07822279e-10 9.95625151e-11 9.26189047e-10] [ 4.90134807e-10 6.49813357e-10 9.26189047e-10] [ 8.07822279e-10 9.95625151e-11 9.26189047e-10] [-4.90134807e-10 6.49813357e-10 9.26189047e-10] [-3.17687472e-10 -7.49375872e-10 9.26189047e-10] [ 3.17687472e-10 -7.49375872e-10 9.26189047e-10] [-8.07822279e-10 9.95625151e-11 9.26189047e-10] [ 4.90134807e-10 6.49813357e-10 9.26189047e-10] [ 8.07822279e-10 9.95625151e-11 9.26189047e-10] [-4.90134807e-10 6.49813357e-10 9.26189047e-10] [-3.17687472e-10 -7.49375872e-10 9.26189047e-10] [ 3.17687472e-10 -7.49375872e-10 9.26189047e-10] [-8.07822279e-10 9.95625151e-11 9.26189047e-10] [ 4.90134807e-10 6.49813357e-10 9.26189047e-10] [ 2.25274689e-09 7.05931104e-10 -5.20590092e-09] [-1.73772771e-09 1.59797048e-09 -5.20590092e-09] [-5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [ 5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [-2.25274689e-09 7.05931104e-10 -5.20590092e-09] [ 1.73772771e-09 1.59797048e-09 -5.20590092e-09] [ 2.25274689e-09 7.05931104e-10 -5.20590092e-09] [-1.73772771e-09 1.59797048e-09 -5.20590092e-09] [-5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [ 5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [-2.25274689e-09 7.05931104e-10 -5.20590092e-09] [ 1.73772771e-09 1.59797048e-09 -5.20590092e-09] [ 2.25274689e-09 7.05931104e-10 -5.20590092e-09] [-1.73772771e-09 1.59797048e-09 -5.20590092e-09] [-5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [ 5.15019174e-10 -2.30390158e-09 -5.20590092e-09] [-2.25274689e-09 7.05931104e-10 -5.20590092e-09] [ 1.73772771e-09 1.59797048e-09 -5.20590092e-09] [ 2.28690126e-09 -2.29412253e-09 5.83037282e-10] [ 8.43317766e-10 3.12757585e-09 5.83037282e-10] [-3.13021902e-09 -8.33453316e-10 5.83037282e-10] [ 3.13021902e-09 -8.33453316e-10 5.83037282e-10] [-2.28690126e-09 -2.29412253e-09 5.83037282e-10] [-8.43317766e-10 3.12757585e-09 5.83037282e-10] [ 2.28690126e-09 -2.29412253e-09 5.83037282e-10] [ 8.43317766e-10 3.12757585e-09 5.83037282e-10] [-3.13021902e-09 -8.33453316e-10 5.83037282e-10] [ 3.13021902e-09 -8.33453316e-10 5.83037282e-10] [-2.28690126e-09 -2.29412253e-09 5.83037282e-10] [-8.43317766e-10 3.12757585e-09 5.83037282e-10] [ 2.28690126e-09 -2.29412253e-09 5.83037282e-10] [ 8.43317766e-10 3.12757585e-09 5.83037282e-10] [-3.13021902e-09 -8.33453316e-10 5.83037282e-10] [ 3.13021902e-09 -8.33453316e-10 5.83037282e-10] [-2.28690126e-09 -2.29412253e-09 5.83037282e-10] [-8.43317766e-10 3.12757585e-09 5.83037282e-10] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [-2.48442210e-24 -6.16943359e-24 8.06122025e-09] [ 1.05039785e-09 -3.64302996e-09 1.01573672e-09] [ 2.62975757e-09 2.73118621e-09 1.01573672e-09] [-3.68015542e-09 9.11843756e-10 1.01573672e-09] [ 3.68015542e-09 9.11843756e-10 1.01573672e-09] [-1.05039785e-09 -3.64302996e-09 1.01573672e-09] [-2.62975757e-09 2.73118621e-09 1.01573672e-09] [ 1.05039785e-09 -3.64302996e-09 1.01573672e-09] [ 2.62975757e-09 2.73118621e-09 1.01573672e-09] [-3.68015542e-09 9.11843756e-10 1.01573672e-09] [ 3.68015542e-09 9.11843756e-10 1.01573672e-09] [-1.05039785e-09 -3.64302996e-09 1.01573672e-09] [-2.62975757e-09 2.73118621e-09 1.01573672e-09] [ 1.05039785e-09 -3.64302996e-09 1.01573672e-09] [ 2.62975757e-09 2.73118621e-09 1.01573672e-09] [-3.68015542e-09 9.11843756e-10 1.01573672e-09] [ 3.68015542e-09 9.11843756e-10 1.01573672e-09] [-1.05039785e-09 -3.64302996e-09 1.01573672e-09] [-2.62975757e-09 2.73118621e-09 1.01573672e-09]] stress = [-4.69775708e-10 -4.69775708e-10 9.49719938e-11 -2.25167156e-25 -9.63188337e-26 2.21770223e-25] energy per atom = -36.07074359653557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0