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 12:09:16 -115.204637 227.462885 BFGS: 1 12:09:18 -401.005562 75.819307 BFGS: 2 12:09:18 -473.551615 69.447603 BFGS: 3 12:09:19 -521.535712 60.617785 BFGS: 4 12:09:20 -567.232677 49.329689 BFGS: 5 12:09:21 -594.389462 39.786120 BFGS: 6 12:09:22 -622.841732 36.394380 BFGS: 7 12:09:23 -647.760758 33.996471 BFGS: 8 12:09:24 -668.605551 31.495436 BFGS: 9 12:09:24 -687.442806 28.784179 BFGS: 10 12:09:25 -704.209187 24.367642 BFGS: 11 12:09:26 -717.658605 16.460592 BFGS: 12 12:09:27 -727.727106 10.012843 BFGS: 13 12:09:28 -739.690672 7.180395 BFGS: 14 12:09:29 -745.691931 3.242816 BFGS: 15 12:09:30 -746.645578 3.571376 BFGS: 16 12:09:31 -747.058212 3.391970 BFGS: 17 12:09:32 -747.720799 2.969358 BFGS: 18 12:09:33 -748.266292 2.638702 BFGS: 19 12:09:34 -748.790607 2.422362 BFGS: 20 12:09:35 -749.316657 2.586833 BFGS: 21 12:09:36 -749.854719 2.746521 BFGS: 22 12:09:37 -750.404652 2.918561 BFGS: 23 12:09:38 -751.006342 3.065065 BFGS: 24 12:09:39 -751.698527 3.173303 BFGS: 25 12:09:40 -752.516386 3.242073 BFGS: 26 12:09:41 -753.497872 3.278288 BFGS: 27 12:09:42 -754.682554 3.276612 BFGS: 28 12:09:43 -756.094593 3.255394 BFGS: 29 12:09:44 -757.767917 3.223891 BFGS: 30 12:09:45 -759.746594 3.192483 BFGS: 31 12:09:46 -762.091284 3.521289 BFGS: 32 12:09:47 -764.907624 4.171512 BFGS: 33 12:09:48 -768.375291 4.946565 BFGS: 34 12:09:49 -772.802925 5.889826 BFGS: 35 12:09:50 -778.728645 7.079399 BFGS: 36 12:09:51 -787.085857 8.644135 BFGS: 37 12:09:52 -799.439319 10.710257 BFGS: 38 12:09:53 -815.777837 12.670738 BFGS: 39 12:09:54 -833.739029 12.257308 BFGS: 40 12:09:55 -843.625745 6.577476 BFGS: 41 12:09:56 -845.983821 4.505650 BFGS: 42 12:09:58 -847.426618 4.485094 BFGS: 43 12:09:59 -848.599002 4.402832 BFGS: 44 12:10:01 -849.629502 4.285207 BFGS: 45 12:10:02 -850.560547 4.144908 BFGS: 46 12:10:03 -851.413295 3.969593 BFGS: 47 12:10:04 -852.201158 3.768444 BFGS: 48 12:10:06 -852.937405 3.543706 BFGS: 49 12:10:07 -853.633208 3.298364 BFGS: 50 12:10:08 -854.298888 3.035662 BFGS: 51 12:10:09 -854.943483 2.759405 BFGS: 52 12:10:10 -855.574896 2.473474 BFGS: 53 12:10:12 -856.199835 2.358598 BFGS: 54 12:10:13 -856.823794 2.301274 BFGS: 55 12:10:14 -857.450893 2.252285 BFGS: 56 12:10:16 -858.083370 2.210564 BFGS: 57 12:10:17 -858.717639 2.174285 BFGS: 58 12:10:18 -859.355585 2.140915 BFGS: 59 12:10:19 -860.000125 2.111104 BFGS: 60 12:10:20 -860.654726 2.085623 BFGS: 61 12:10:22 -861.323595 2.063402 BFGS: 62 12:10:23 -862.007247 2.047634 BFGS: 63 12:10:24 -862.710025 2.033172 BFGS: 64 12:10:25 -863.434114 2.144370 BFGS: 65 12:10:26 -864.184040 2.277550 BFGS: 66 12:10:27 -864.964601 2.406884 BFGS: 67 12:10:28 -865.779534 2.530320 BFGS: 68 12:10:29 -866.633600 2.649880 BFGS: 69 12:10:30 -867.532226 2.765493 BFGS: 70 12:10:31 -868.481649 2.881204 BFGS: 71 12:10:32 -869.491988 3.020413 BFGS: 72 12:10:33 -870.569191 3.224009 BFGS: 73 12:10:34 -871.720385 3.414025 BFGS: 74 12:10:36 -872.956772 3.591328 BFGS: 75 12:10:37 -874.292777 3.758689 BFGS: 76 12:10:38 -875.746049 3.918770 BFGS: 77 12:10:39 -877.335980 4.067368 BFGS: 78 12:10:40 -879.090044 4.221534 BFGS: 79 12:10:41 -881.033122 4.373975 BFGS: 80 12:10:42 -883.207317 4.531476 BFGS: 81 12:10:43 -885.653864 4.699153 BFGS: 82 12:10:44 -888.424659 4.877599 BFGS: 83 12:10:46 -891.573721 5.197989 BFGS: 84 12:10:47 -895.167457 5.555661 BFGS: 85 12:10:48 -899.249835 5.945835 BFGS: 86 12:10:49 -903.857158 6.345365 BFGS: 87 12:10:50 -909.000620 6.738920 BFGS: 88 12:10:51 -914.648360 7.091400 BFGS: 89 12:10:52 -920.723521 7.365712 BFGS: 90 12:10:53 -927.125924 7.513780 BFGS: 91 12:10:54 -933.698811 7.493334 BFGS: 92 12:10:55 -940.294953 7.265702 BFGS: 93 12:10:56 -946.761034 6.833549 BFGS: 94 12:10:57 -952.970257 6.981101 BFGS: 95 12:10:58 -958.860743 7.270786 BFGS: 96 12:10:59 -964.672843 7.562027 BFGS: 97 12:11:00 -970.454477 7.800814 BFGS: 98 12:11:01 -976.414238 8.079464 BFGS: 99 12:11:01 -982.630372 8.291693 BFGS: 100 12:11:02 -989.471291 8.614521 BFGS: 101 12:11:03 -996.988830 8.787499 BFGS: 102 12:11:04 -1006.159902 9.332903 BFGS: 103 12:11:05 -1015.976590 9.391481 BFGS: 104 12:11:06 -1022.808534 9.174222 BFGS: 105 12:11:07 -1035.151709 8.927735 BFGS: 106 12:11:08 -1040.904155 8.973240 BFGS: 107 12:11:09 -1043.272268 9.151862 BFGS: 108 12:11:10 -1044.867772 9.295166 BFGS: 109 12:11:11 -1046.239072 9.394988 BFGS: 110 12:11:12 -1047.504710 9.461630 BFGS: 111 12:11:13 -1048.710408 9.511215 BFGS: 112 12:11:14 -1049.874457 9.547234 BFGS: 113 12:11:15 -1051.008747 9.575057 BFGS: 114 12:11:16 -1052.119625 9.595868 BFGS: 115 12:11:17 -1053.212537 9.613441 BFGS: 116 12:11:18 -1054.289519 9.624889 BFGS: 117 12:11:19 -1055.354691 9.633634 BFGS: 118 12:11:20 -1056.409086 9.639178 BFGS: 119 12:11:21 -1057.454846 9.644316 BFGS: 120 12:11:22 -1058.493185 9.645245 BFGS: 121 12:11:23 -1059.524623 9.644381 BFGS: 122 12:11:24 -1060.550692 9.644857 BFGS: 123 12:11:25 -1061.570363 9.640017 BFGS: 124 12:11:26 -1062.586192 9.634867 BFGS: 125 12:11:27 -1063.597473 9.627909 BFGS: 126 12:11:28 -1064.605324 9.620104 BFGS: 127 12:11:29 -1065.609558 9.610872 BFGS: 128 12:11:30 -1066.610892 9.600821 BFGS: 129 12:11:31 -1067.609219 9.589553 BFGS: 130 12:11:32 -1068.605075 9.577532 BFGS: 131 12:11:33 -1069.598358 9.564435 BFGS: 132 12:11:34 -1070.589507 9.550653 BFGS: 133 12:11:35 -1071.578404 9.535899 BFGS: 134 12:11:36 -1072.565432 9.520528 BFGS: 135 12:11:37 -1073.550448 9.504261 BFGS: 136 12:11:38 -1074.533816 9.487450 BFGS: 137 12:11:40 -1075.515348 9.469797 BFGS: 138 12:11:40 -1076.495705 9.453877 BFGS: 139 12:11:41 -1077.474328 9.435312 BFGS: 140 12:11:42 -1078.451366 9.415938 BFGS: 141 12:11:44 -1079.427295 9.396204 BFGS: 142 12:11:45 -1080.401597 9.375609 BFGS: 143 12:11:46 -1081.375303 9.356334 BFGS: 144 12:11:47 -1082.348012 9.335079 BFGS: 145 12:11:48 -1083.319702 9.313623 BFGS: 146 12:11:49 -1084.290244 9.294246 BFGS: 147 12:11:50 -1085.259086 9.271060 BFGS: 148 12:11:51 -1086.228679 9.251322 BFGS: 149 12:11:52 -1087.194750 9.226811 BFGS: 150 12:11:53 -1088.162564 9.207613 BFGS: 151 12:11:54 -1089.126652 9.181977 BFGS: 152 12:11:56 -1090.093240 9.159650 BFGS: 153 12:11:56 -1091.056000 9.133987 BFGS: 154 12:11:57 -1092.020721 9.110830 BFGS: 155 12:11:58 -1092.982981 9.087556 BFGS: 156 12:11:59 -1093.946023 9.063362 BFGS: 157 12:12:00 -1094.907331 9.038375 BFGS: 158 12:12:01 -1095.869328 9.014263 BFGS: 159 12:12:02 -1096.830400 8.989541 BFGS: 160 12:12:03 -1097.791924 8.966630 BFGS: 161 12:12:04 -1098.753160 8.942027 BFGS: 162 12:12:04 -1099.714330 8.917879 BFGS: 163 12:12:05 -1100.675647 8.893812 BFGS: 164 12:12:06 -1101.637041 8.869955 BFGS: 165 12:12:07 -1102.598691 8.846298 BFGS: 166 12:12:08 -1103.560550 8.822852 BFGS: 167 12:12:09 -1104.522774 8.799677 BFGS: 168 12:12:10 -1105.485324 8.776741 BFGS: 169 12:12:11 -1106.448329 8.754115 BFGS: 170 12:12:12 -1107.411749 8.731750 BFGS: 171 12:12:13 -1108.375686 8.709713 BFGS: 172 12:12:14 -1109.340091 8.687947 BFGS: 173 12:12:15 -1110.305041 8.666507 BFGS: 174 12:12:16 -1111.270688 8.647929 BFGS: 175 12:12:17 -1112.236845 8.626777 BFGS: 176 12:12:18 -1113.203471 8.609738 BFGS: 177 12:12:19 -1114.172361 8.590143 BFGS: 178 12:12:20 -1115.141780 8.570172 BFGS: 179 12:12:21 -1116.112682 8.551137 BFGS: 180 12:12:22 -1117.084261 8.535730 BFGS: 181 12:12:24 -1118.057012 8.517363 BFGS: 182 12:12:25 -1119.029958 8.502413 BFGS: 183 12:12:26 -1119.987791 8.491695 BFGS: 184 12:12:27 -1120.971835 8.473994 BFGS: 185 12:12:28 -1121.953508 8.462230 BFGS: 186 12:12:29 -1122.938602 8.452364 BFGS: 187 12:12:30 -1123.930004 8.435486 BFGS: 188 12:12:31 -1124.930097 8.421377 BFGS: 189 12:12:32 -1125.938463 8.406451 BFGS: 190 12:12:33 -1126.958902 8.394469 BFGS: 191 12:12:34 -1127.992168 8.386349 BFGS: 192 12:12:35 -1129.040762 8.377409 BFGS: 193 12:12:36 -1130.109610 8.369263 BFGS: 194 12:12:37 -1131.196953 8.363933 BFGS: 195 12:12:39 -1132.302216 8.358202 BFGS: 196 12:12:39 -1133.427868 8.354817 BFGS: 197 12:12:41 -1134.573596 8.352970 BFGS: 198 12:12:42 -1135.740081 8.350636 BFGS: 199 12:12:43 -1136.928091 8.348943 BFGS: 200 12:12:44 -1138.138407 8.353385 BFGS: 201 12:12:45 -1139.370784 8.345600 BFGS: 202 12:12:46 -1140.630652 8.341788 BFGS: 203 12:12:47 -1141.940080 8.323076 BFGS: 204 12:12:48 -1143.227956 8.284939 BFGS: 205 12:12:50 -1144.682863 8.308177 BFGS: 206 12:12:51 -1146.110826 8.307186 BFGS: 207 12:12:52 -1147.555506 8.300101 BFGS: 208 12:12:53 -1149.010388 8.289454 BFGS: 209 12:12:54 -1150.459486 8.274162 BFGS: 210 12:12:55 -1151.887232 8.255703 BFGS: 211 12:12:56 -1153.301322 8.233471 BFGS: 212 12:12:58 -1154.700381 8.211412 BFGS: 213 12:12:59 -1156.079400 8.184425 BFGS: 214 12:13:00 -1157.435990 8.155002 BFGS: 215 12:13:01 -1158.773722 8.124073 BFGS: 216 12:13:02 -1160.096320 8.091770 BFGS: 217 12:13:03 -1161.407420 8.058558 BFGS: 218 12:13:04 -1162.710797 8.026764 BFGS: 219 12:13:06 -1164.007324 7.991738 BFGS: 220 12:13:07 -1165.319863 7.956856 BFGS: 221 12:13:08 -1166.625142 7.923658 BFGS: 222 12:13:09 -1167.933408 7.888650 BFGS: 223 12:13:10 -1169.246800 7.858555 BFGS: 224 12:13:11 -1170.570029 7.828847 BFGS: 225 12:13:12 -1171.895523 7.796437 BFGS: 226 12:13:13 -1173.217435 7.763963 BFGS: 227 12:13:15 -1174.539390 7.734697 BFGS: 228 12:13:16 -1175.861184 7.706795 BFGS: 229 12:13:17 -1177.189610 7.685236 BFGS: 230 12:13:18 -1178.531244 7.664442 BFGS: 231 12:13:19 -1179.888524 7.645388 BFGS: 232 12:13:20 -1181.260970 7.627646 BFGS: 233 12:13:21 -1182.657732 7.613907 BFGS: 234 12:13:22 -1184.081869 7.602524 BFGS: 235 12:13:24 -1185.542252 7.594920 BFGS: 236 12:13:25 -1187.045318 7.590566 BFGS: 237 12:13:26 -1188.605733 7.590111 BFGS: 238 12:13:27 -1190.225493 7.593408 BFGS: 239 12:13:28 -1191.914626 7.998417 BFGS: 240 12:13:29 -1193.685297 8.505576 BFGS: 241 12:13:30 -1195.550409 9.040691 BFGS: 242 12:13:31 -1197.487783 9.595877 BFGS: 243 12:13:32 -1199.497613 10.168363 BFGS: 244 12:13:32 -1201.590675 10.760718 BFGS: 245 12:13:34 -1203.774489 11.370907 BFGS: 246 12:13:35 -1206.055256 11.997058 BFGS: 247 12:13:36 -1208.447121 12.637373 BFGS: 248 12:13:37 -1210.959259 13.287985 BFGS: 249 12:13:38 -1213.613755 13.944804 BFGS: 250 12:13:39 -1216.425857 14.599650 BFGS: 251 12:13:40 -1219.433526 15.242202 BFGS: 252 12:13:41 -1222.663878 15.851983 BFGS: 253 12:13:42 -1226.179653 16.395630 BFGS: 254 12:13:43 -1230.006404 16.807670 BFGS: 255 12:13:45 -1234.094630 16.973411 BFGS: 256 12:13:46 -1237.888960 16.812222 BFGS: 257 12:13:47 -1240.929157 16.473578 BFGS: 258 12:13:48 -1243.318525 16.126825 BFGS: 259 12:13:49 -1245.423877 15.776770 BFGS: 260 12:13:50 -1247.266155 15.473974 BFGS: 261 12:13:51 -1249.000955 15.194799 BFGS: 262 12:13:53 -1250.622300 14.948922 BFGS: 263 12:13:54 -1252.193542 14.718656 BFGS: 264 12:13:55 -1253.700309 14.513798 BFGS: 265 12:13:56 -1255.177193 14.321519 BFGS: 266 12:13:57 -1256.617260 14.144939 BFGS: 267 12:13:58 -1258.036563 13.978315 BFGS: 268 12:13:59 -1259.425575 13.825422 BFGS: 269 12:14:01 -1260.800088 13.680085 BFGS: 270 12:14:02 -1262.148372 13.547183 BFGS: 271 12:14:03 -1263.491818 13.416946 BFGS: 272 12:14:04 -1264.804282 13.301505 BFGS: 273 12:14:05 -1266.115623 13.187503 BFGS: 274 12:14:07 -1267.396761 13.087231 BFGS: 275 12:14:08 -1268.681560 12.985636 BFGS: 276 12:14:09 -1269.935431 12.897974 BFGS: 277 12:14:10 -1271.195112 12.807490 BFGS: 278 12:14:11 -1272.426178 12.729799 BFGS: 279 12:14:12 -1273.661170 12.649677 BFGS: 280 12:14:13 -1274.872771 12.579810 BFGS: 281 12:14:14 -1276.084718 12.508799 BFGS: 282 12:14:15 -1277.278608 12.445368 BFGS: 283 12:14:16 -1278.470035 12.381834 BFGS: 284 12:14:17 -1279.647417 12.323789 BFGS: 285 12:14:19 -1280.820770 12.266174 BFGS: 286 12:14:20 -1281.982837 12.212554 BFGS: 287 12:14:21 -1283.140186 12.159531 BFGS: 288 12:14:22 -1284.288153 12.109432 BFGS: 289 12:14:23 -1285.431634 12.055482 BFGS: 290 12:14:25 -1286.561833 12.011671 BFGS: 291 12:14:26 -1287.692268 11.965932 BFGS: 292 12:14:27 -1288.808638 11.925494 BFGS: 293 12:14:28 -1289.927273 11.882785 BFGS: 294 12:14:29 -1291.040481 11.839627 BFGS: 295 12:14:31 -1292.150200 11.795759 BFGS: 296 12:14:32 -1293.254244 11.752697 BFGS: 297 12:14:33 -1294.355354 11.708418 BFGS: 298 12:14:34 -1295.449312 11.665720 BFGS: 299 12:14:35 -1296.540681 11.621801 BFGS: 300 12:14:36 -1297.626090 11.578539 BFGS: 301 12:14:38 -1298.708174 11.534324 BFGS: 302 12:14:39 -1299.784947 11.490270 BFGS: 303 12:14:40 -1300.858541 11.445336 BFGS: 304 12:14:41 -1301.923163 11.402251 BFGS: 305 12:14:42 -1302.988621 11.355519 BFGS: 306 12:14:43 -1304.047179 11.309761 BFGS: 307 12:14:45 -1305.103106 11.262206 BFGS: 308 12:14:46 -1306.154478 11.214163 BFGS: 309 12:14:47 -1307.200580 11.165264 BFGS: 310 12:14:48 -1308.244228 11.114967 BFGS: 311 12:14:49 -1309.281375 11.065228 BFGS: 312 12:14:51 -1310.315262 11.010762 BFGS: 313 12:14:52 -1311.337569 10.963057 BFGS: 314 12:14:53 -1312.364509 10.908016 BFGS: 315 12:14:54 -1313.381390 10.855561 BFGS: 316 12:14:55 -1314.397314 10.799290 BFGS: 317 12:14:56 -1315.405655 10.743733 BFGS: 318 12:14:57 -1316.411228 10.685444 BFGS: 319 12:14:59 -1317.410149 10.627119 BFGS: 320 12:15:00 -1318.406006 10.566550 BFGS: 321 12:15:01 -1319.391003 10.508793 BFGS: 322 12:15:03 -1320.378661 10.444579 BFGS: 323 12:15:04 -1321.358282 10.382074 BFGS: 324 12:15:05 -1322.335611 10.316903 BFGS: 325 12:15:07 -1323.307236 10.251159 BFGS: 326 12:15:08 -1324.274667 10.183971 BFGS: 327 12:15:09 -1325.236662 10.116555 BFGS: 328 12:15:11 -1326.195345 10.047527 BFGS: 329 12:15:12 -1327.149110 9.977850 BFGS: 330 12:15:13 -1328.099058 9.906640 BFGS: 331 12:15:14 -1329.040312 9.838057 BFGS: 332 12:15:15 -1329.983112 9.763207 BFGS: 333 12:15:16 -1330.918964 9.689876 BFGS: 334 12:15:17 -1331.852783 9.615434 BFGS: 335 12:15:19 -1332.782296 9.540569 BFGS: 336 12:15:20 -1333.710610 9.463102 BFGS: 337 12:15:21 -1334.634916 9.385899 BFGS: 338 12:15:22 -1335.556677 9.307552 BFGS: 339 12:15:23 -1336.475211 9.228765 BFGS: 340 12:15:24 -1337.391178 9.149147 BFGS: 341 12:15:25 -1338.303865 9.069460 BFGS: 342 12:15:26 -1339.214819 8.988545 BFGS: 343 12:15:28 -1340.122562 8.907657 BFGS: 344 12:15:29 -1341.028087 8.825789 BFGS: 345 12:15:30 -1341.930847 8.743589 BFGS: 346 12:15:31 -1342.831598 8.661141 BFGS: 347 12:15:32 -1343.729718 8.577482 BFGS: 348 12:15:34 -1344.625708 8.493015 BFGS: 349 12:15:35 -1345.519168 8.408293 BFGS: 350 12:15:36 -1346.410413 8.323051 BFGS: 351 12:15:38 -1347.299364 8.237469 BFGS: 352 12:15:39 -1348.186169 8.151474 BFGS: 353 12:15:40 -1349.070845 8.065146 BFGS: 354 12:15:41 -1349.953497 7.978471 BFGS: 355 12:15:42 -1350.834174 7.933627 BFGS: 356 12:15:44 -1351.713526 7.933803 BFGS: 357 12:15:45 -1352.592135 7.927424 BFGS: 358 12:15:46 -1353.468577 7.920283 BFGS: 359 12:15:47 -1354.342915 7.913300 BFGS: 360 12:15:48 -1355.216169 7.907785 BFGS: 361 12:15:50 -1356.089183 7.902103 BFGS: 362 12:15:51 -1356.959500 7.895839 BFGS: 363 12:15:52 -1357.828836 7.889741 BFGS: 364 12:15:54 -1358.697054 7.883812 BFGS: 365 12:15:55 -1359.564666 7.878084 BFGS: 366 12:15:56 -1360.428994 7.871858 BFGS: 367 12:15:57 -1361.293480 7.866380 BFGS: 368 12:15:58 -1362.155629 7.861179 BFGS: 369 12:15:59 -1363.017449 7.856665 BFGS: 370 12:16:00 -1363.877753 7.854231 BFGS: 371 12:16:02 -1364.737751 7.853717 BFGS: 372 12:16:03 -1365.597462 7.853671 BFGS: 373 12:16:04 -1366.455556 7.851914 BFGS: 374 12:16:06 -1367.316757 7.854834 BFGS: 375 12:16:07 -1368.176484 7.854610 BFGS: 376 12:16:08 -1369.034531 7.854162 BFGS: 377 12:16:09 -1369.894125 7.855901 BFGS: 378 12:16:11 -1370.752807 7.857927 BFGS: 379 12:16:12 -1371.612808 7.860352 BFGS: 380 12:16:13 -1372.474624 7.873748 BFGS: 381 12:16:14 -1373.335986 7.879413 BFGS: 382 12:16:16 -1374.199210 7.885849 BFGS: 383 12:16:17 -1375.062484 7.893811 BFGS: 384 12:16:18 -1375.928135 7.906821 BFGS: 385 12:16:19 -1376.797629 7.918347 BFGS: 386 12:16:20 -1377.664671 7.929825 BFGS: 387 12:16:22 -1378.537479 7.943864 BFGS: 388 12:16:23 -1379.409363 7.966164 BFGS: 389 12:16:24 -1380.292332 7.984157 BFGS: 390 12:16:25 -1381.166470 8.001240 BFGS: 391 12:16:27 -1382.055284 8.022175 BFGS: 392 12:16:28 -1382.933795 8.042103 BFGS: 393 12:16:29 -1383.832501 8.066933 BFGS: 394 12:16:31 -1384.712621 8.089274 BFGS: 395 12:16:32 -1385.631939 8.120124 BFGS: 396 12:16:33 -1386.481996 8.137532 BFGS: 397 12:16:34 -1387.292255 8.147417 BFGS: 398 12:16:36 -1388.207729 8.179678 BFGS: 399 12:16:37 -1389.128695 8.213199 BFGS: 400 12:16:39 -1390.054563 8.248949 BFGS: 401 12:16:40 -1390.985956 8.287307 BFGS: 402 12:16:41 -1391.923458 8.327596 BFGS: 403 12:16:42 -1392.867256 8.370211 BFGS: 404 12:16:44 -1393.817775 8.414789 BFGS: 405 12:16:45 -1394.775599 8.465787 BFGS: 406 12:16:46 -1395.741609 8.515263 BFGS: 407 12:16:47 -1396.715193 8.566556 BFGS: 408 12:16:48 -1397.696528 8.619696 BFGS: 409 12:16:50 -1398.685968 8.674908 BFGS: 410 12:16:51 -1399.683841 8.732085 BFGS: 411 12:16:53 -1400.690709 8.793058 BFGS: 412 12:16:54 -1401.706197 8.854600 BFGS: 413 12:16:55 -1402.731438 8.917364 BFGS: 414 12:16:56 -1403.766022 8.982828 BFGS: 415 12:16:58 -1404.810485 9.049494 BFGS: 416 12:16:59 -1405.864791 9.118302 BFGS: 417 12:17:01 -1406.929307 9.188470 BFGS: 418 12:17:02 -1408.004108 9.263112 BFGS: 419 12:17:03 -1409.089671 9.335549 BFGS: 420 12:17:04 -1410.185561 9.410328 BFGS: 421 12:17:06 -1411.292378 9.486141 BFGS: 422 12:17:07 -1412.409996 9.563431 BFGS: 423 12:17:08 -1413.538895 9.647599 BFGS: 424 12:17:09 -1414.680151 9.726442 BFGS: 425 12:17:11 -1415.831446 9.806583 BFGS: 426 12:17:12 -1416.993530 9.886637 BFGS: 427 12:17:13 -1418.166314 9.967450 BFGS: 428 12:17:15 -1419.349807 10.048196 BFGS: 429 12:17:16 -1420.544260 10.132841 BFGS: 430 12:17:17 -1421.749345 10.214170 BFGS: 431 12:17:19 -1422.964628 10.294615 BFGS: 432 12:17:20 -1424.189425 10.374037 BFGS: 433 12:17:21 -1425.423591 10.452539 BFGS: 434 12:17:23 -1426.666725 10.529823 BFGS: 435 12:17:24 -1427.918775 10.609662 BFGS: 436 12:17:26 -1429.179765 10.684273 BFGS: 437 12:17:27 -1430.447900 10.760737 BFGS: 438 12:17:28 -1431.724697 10.839904 BFGS: 439 12:17:29 -1433.009347 10.907253 BFGS: 440 12:17:31 -1434.298674 10.973624 BFGS: 441 12:17:32 -1435.593508 11.039356 BFGS: 442 12:17:33 -1436.893220 11.103447 BFGS: 443 12:17:34 -1438.197531 11.160813 BFGS: 444 12:17:35 -1439.506002 11.219537 BFGS: 445 12:17:37 -1440.819018 11.274961 BFGS: 446 12:17:38 -1442.134833 11.324203 BFGS: 447 12:17:39 -1443.452677 11.372508 BFGS: 448 12:17:41 -1444.773410 11.415605 BFGS: 449 12:17:42 -1446.094271 11.455099 BFGS: 450 12:17:43 -1447.416425 11.494826 BFGS: 451 12:17:44 -1448.739981 11.526884 BFGS: 452 12:17:46 -1450.062880 11.556037 BFGS: 453 12:17:47 -1451.385680 11.582330 BFGS: 454 12:17:48 -1452.707757 11.605788 BFGS: 455 12:17:50 -1454.029051 11.626481 BFGS: 456 12:17:51 -1455.349267 11.644547 BFGS: 457 12:17:52 -1456.668258 11.660086 BFGS: 458 12:17:54 -1457.986472 11.679882 BFGS: 459 12:17:55 -1459.304836 11.695865 BFGS: 460 12:17:56 -1460.620618 11.703888 BFGS: 461 12:17:58 -1461.935373 11.712709 BFGS: 462 12:17:59 -1463.247310 11.719472 BFGS: 463 12:18:00 -1464.559666 11.728157 BFGS: 464 12:18:02 -1465.867145 11.725603 BFGS: 465 12:18:03 -1467.172416 11.713391 BFGS: 466 12:18:04 -1468.487240 11.736801 BFGS: 467 12:18:06 -1469.798795 11.752476 BFGS: 468 12:18:07 -1471.118979 11.785151 BFGS: 469 12:18:08 -1472.419707 11.769479 BFGS: 470 12:18:10 -1473.722099 11.758519 BFGS: 471 12:18:11 -1475.024695 11.748999 BFGS: 472 12:18:12 -1476.327294 11.738425 BFGS: 473 12:18:13 -1477.625845 11.720890 BFGS: 474 12:18:15 -1478.918916 11.688374 BFGS: 475 12:18:16 -1480.076474 11.430420 BFGS: 476 12:18:17 -1481.458255 11.475049 BFGS: 477 12:18:19 -1482.807772 11.502369 BFGS: 478 12:18:20 -1484.159693 11.527930 BFGS: 479 12:18:22 -1485.514805 11.555231 BFGS: 480 12:18:23 -1486.874904 11.585618 BFGS: 481 12:18:24 -1488.242373 11.621561 BFGS: 482 12:18:26 -1489.621717 11.675918 BFGS: 483 12:18:27 -1491.023985 11.752857 BFGS: 484 12:18:29 -1492.411382 11.867171 BFGS: 485 12:18:30 -1493.780941 11.754733 BFGS: 486 12:18:31 -1495.126965 11.701404 BFGS: 487 12:18:33 -1496.472512 11.665837 BFGS: 488 12:18:34 -1497.819282 11.638075 BFGS: 489 12:18:36 -1499.166837 11.612499 BFGS: 490 12:18:37 -1500.506643 11.572842 BFGS: 491 12:18:38 -1501.774955 11.423940 BFGS: 492 12:18:39 -1503.250995 11.603977 BFGS: 493 12:18:41 -1504.672666 11.696666 BFGS: 494 12:18:42 -1506.094021 11.792345 BFGS: 495 12:18:44 -1507.517356 11.883385 BFGS: 496 12:18:45 -1508.942701 11.973956 BFGS: 497 12:18:47 -1510.371484 12.064683 BFGS: 498 12:18:48 -1511.804947 12.155787 BFGS: 499 12:18:49 -1513.244271 12.247528 BFGS: 500 12:18:51 -1514.690581 12.340138 BFGS: 501 12:18:52 -1516.145111 12.437729 BFGS: 502 12:18:54 -1517.609500 12.533098 BFGS: 503 12:18:55 -1519.083835 12.629506 BFGS: 504 12:18:57 -1520.569486 12.731744 BFGS: 505 12:18:58 -1522.066984 12.834898 BFGS: 506 12:19:00 -1523.577651 12.936991 BFGS: 507 12:19:01 -1525.101545 13.040472 BFGS: 508 12:19:03 -1526.639428 13.145599 BFGS: 509 12:19:04 -1528.192133 13.252613 BFGS: 510 12:19:06 -1529.760523 13.362690 BFGS: 511 12:19:07 -1531.345706 13.475046 BFGS: 512 12:19:09 -1532.947568 13.588492 BFGS: 513 12:19:10 -1534.566903 13.703535 BFGS: 514 12:19:12 -1536.204216 13.820652 BFGS: 515 12:19:13 -1537.859959 13.939768 BFGS: 516 12:19:15 -1539.534664 14.060911 BFGS: 517 12:19:16 -1541.228960 14.187857 BFGS: 518 12:19:18 -1542.943242 14.312387 BFGS: 519 12:19:19 -1544.678079 14.439534 BFGS: 520 12:19:21 -1546.433683 14.568577 BFGS: 521 12:19:23 -1548.211218 14.704140 BFGS: 522 12:19:24 -1550.010409 14.837723 BFGS: 523 12:19:26 -1551.832732 14.975692 BFGS: 524 12:19:27 -1553.678831 15.112625 BFGS: 525 12:19:28 -1555.547752 15.251585 BFGS: 526 12:19:30 -1557.440204 15.393720 BFGS: 527 12:19:31 -1559.357469 15.537499 BFGS: 528 12:19:33 -1561.298180 15.686960 BFGS: 529 12:19:34 -1563.264231 15.834508 BFGS: 530 12:19:35 -1565.254218 15.983154 BFGS: 531 12:19:37 -1567.269773 16.137520 BFGS: 532 12:19:38 -1569.310920 16.293207 BFGS: 533 12:19:40 -1571.378612 16.453831 BFGS: 534 12:19:41 -1573.473155 16.621628 BFGS: 535 12:19:43 -1575.596222 16.778873 BFGS: 536 12:19:44 -1577.746662 16.938566 BFGS: 537 12:19:46 -1579.923909 17.099963 BFGS: 538 12:19:48 -1582.128624 17.265834 BFGS: 539 12:19:49 -1584.362568 17.432006 BFGS: 540 12:19:50 -1586.623196 17.602594 BFGS: 541 12:19:52 -1588.911977 17.771811 BFGS: 542 12:19:53 -1591.228489 17.942107 BFGS: 543 12:19:55 -1593.573491 18.114311 BFGS: 544 12:19:56 -1595.946916 18.291900 BFGS: 545 12:19:58 -1598.348582 18.467184 BFGS: 546 12:19:59 -1600.779003 18.644162 BFGS: 547 12:20:01 -1603.238174 18.822762 BFGS: 548 12:20:02 -1605.726162 19.002958 BFGS: 549 12:20:04 -1608.243001 19.184703 BFGS: 550 12:20:06 -1610.788716 19.367957 BFGS: 551 12:20:07 -1613.363618 19.562105 BFGS: 552 12:20:08 -1615.968487 19.752127 BFGS: 553 12:20:10 -1618.602284 19.944251 BFGS: 554 12:20:12 -1621.265081 20.140815 BFGS: 555 12:20:14 -1623.957482 20.339947 BFGS: 556 12:20:15 -1626.678127 20.531898 BFGS: 557 12:20:17 -1629.427026 20.724008 BFGS: 558 12:20:18 -1632.204782 20.917424 BFGS: 559 12:20:20 -1635.010916 21.116511 BFGS: 560 12:20:22 -1637.846676 21.315319 BFGS: 561 12:20:23 -1640.710659 21.517161 BFGS: 562 12:20:25 -1643.602285 21.713269 BFGS: 563 12:20:26 -1646.522003 21.910777 BFGS: 564 12:20:28 -1649.468072 22.108394 BFGS: 565 12:20:29 -1652.440974 22.309802 BFGS: 566 12:20:31 -1655.440316 22.512910 BFGS: 567 12:20:32 -1658.467592 22.711477 BFGS: 568 12:20:34 -1661.518596 22.909343 BFGS: 569 12:20:36 -1664.594402 23.111299 BFGS: 570 12:20:37 -1667.694138 23.308546 BFGS: 571 12:20:39 -1670.816952 23.505023 BFGS: 572 12:20:41 -1673.962930 23.705519 BFGS: 573 12:20:42 -1677.131888 23.905542 BFGS: 574 12:20:44 -1680.322026 24.100335 BFGS: 575 12:20:45 -1683.531631 24.300184 BFGS: 576 12:20:47 -1686.761942 24.495337 BFGS: 577 12:20:48 -1690.010008 24.687886 BFGS: 578 12:20:50 -1693.277076 24.874530 BFGS: 579 12:20:52 -1696.561088 25.059081 BFGS: 580 12:20:53 -1699.861444 25.245482 BFGS: 581 12:20:55 -1703.179679 25.427442 BFGS: 582 12:20:56 -1706.509288 25.606562 BFGS: 583 12:20:58 -1709.856985 25.781583 BFGS: 584 12:21:00 -1713.214017 25.956869 BFGS: 585 12:21:01 -1716.583416 26.129201 BFGS: 586 12:21:03 -1719.961921 26.292640 BFGS: 587 12:21:04 -1723.350855 26.457407 BFGS: 588 12:21:06 -1726.747005 26.615936 BFGS: 589 12:21:07 -1730.151828 26.769865 BFGS: 590 12:21:09 -1733.564300 26.925555 BFGS: 591 12:21:11 -1736.988626 27.078093 BFGS: 592 12:21:12 -1740.415571 27.220384 BFGS: 593 12:21:14 -1743.852773 27.365216 BFGS: 594 12:21:16 -1747.294108 27.501449 BFGS: 595 12:21:17 -1750.742117 27.634203 BFGS: 596 12:21:19 -1754.197179 27.768076 BFGS: 597 12:21:21 -1757.659919 27.894754 BFGS: 598 12:21:22 -1761.128449 28.025755 BFGS: 599 12:21:24 -1764.607508 28.151087 BFGS: 600 12:21:26 -1768.092268 28.267657 BFGS: 601 12:21:27 -1771.586919 28.383191 BFGS: 602 12:21:29 -1775.089343 28.499163 BFGS: 603 12:21:30 -1778.601249 28.609032 BFGS: 604 12:21:32 -1782.123351 28.721024 BFGS: 605 12:21:33 -1785.655665 28.828151 BFGS: 606 12:21:35 -1789.199389 28.931450 BFGS: 607 12:21:37 -1792.754293 29.032987 BFGS: 608 12:21:38 -1796.320432 29.135886 BFGS: 609 12:21:40 -1799.899799 29.233343 BFGS: 610 12:21:41 -1803.491338 29.333764 BFGS: 611 12:21:43 -1807.095903 29.427902 BFGS: 612 12:21:45 -1810.714120 29.521136 BFGS: 613 12:21:47 -1814.346420 29.613028 BFGS: 614 12:21:49 -1817.991976 29.706439 BFGS: 615 12:21:50 -1821.653217 29.794314 BFGS: 616 12:21:52 -1825.329404 29.884876 BFGS: 617 12:21:54 -1829.019710 29.968868 BFGS: 618 12:21:55 -1832.726766 30.052479 BFGS: 619 12:21:57 -1836.449342 30.143682 BFGS: 620 12:21:59 -1840.188657 30.227759 BFGS: 621 12:22:01 -1843.949239 30.307858 BFGS: 622 12:22:02 -1847.722584 30.384047 BFGS: 623 12:22:04 -1851.515986 30.465452 BFGS: 624 12:22:06 -1855.323806 30.548299 BFGS: 625 12:22:07 -1859.152598 30.629980 BFGS: 626 12:22:09 -1862.995231 30.699679 BFGS: 627 12:22:11 -1866.859774 30.769137 BFGS: 628 12:22:12 -1870.741404 30.840836 BFGS: 629 12:22:14 -1874.644809 30.917671 BFGS: 630 12:22:16 -1878.560702 30.983099 BFGS: 631 12:22:18 -1882.504597 31.057288 BFGS: 632 12:22:19 -1886.461425 31.119000 BFGS: 633 12:22:21 -1890.451930 31.181642 BFGS: 634 12:22:23 -1894.453771 31.242406 BFGS: 635 12:22:24 -1898.488732 31.304145 BFGS: 636 12:22:26 -1902.533961 31.352427 BFGS: 637 12:22:28 -1906.618380 31.406707 BFGS: 638 12:22:30 -1910.712541 31.452442 BFGS: 639 12:22:31 -1914.850206 31.504022 BFGS: 640 12:22:33 -1918.994551 31.544158 BFGS: 641 12:22:35 -1923.189081 31.597641 BFGS: 642 12:22:37 -1927.385847 31.634560 BFGS: 643 12:22:38 -1931.648212 31.684728 BFGS: 644 12:22:40 -1935.892192 31.710628 BFGS: 645 12:22:42 -1940.018227 31.786676 BFGS: 646 12:22:44 -1944.127242 31.871509 BFGS: 647 12:22:45 -1948.319592 31.889911 BFGS: 648 12:22:47 -1952.299718 31.935440 BFGS: 649 12:22:48 -1956.285167 31.954708 BFGS: 650 12:22:50 -1960.091970 32.002309 BFGS: 651 12:22:52 -1964.004681 32.000324 BFGS: 652 12:22:54 -1968.086112 31.958283 BFGS: 653 12:22:55 -1971.803515 32.001609 BFGS: 654 12:22:57 -1975.506669 32.031389 BFGS: 655 12:22:59 -1979.156616 32.064276 BFGS: 656 12:23:01 -1982.762312 32.093801 BFGS: 657 12:23:02 -1986.328028 32.124774 BFGS: 658 12:23:04 -1989.864510 32.155931 BFGS: 659 12:23:06 -1993.376703 32.187998 BFGS: 660 12:23:08 -1996.871514 32.220777 BFGS: 661 12:23:10 -2000.354118 32.254480 BFGS: 662 12:23:12 -2003.829874 32.289066 BFGS: 663 12:23:13 -2007.303270 32.324627 BFGS: 664 12:23:15 -2010.778818 32.365956 BFGS: 665 12:23:17 -2014.272320 32.402744 BFGS: 666 12:23:18 -2017.771096 32.442780 BFGS: 667 12:23:20 -2021.282820 32.482905 BFGS: 668 12:23:22 -2024.812268 32.524041 BFGS: 669 12:23:23 -2028.352760 32.566254 BFGS: 670 12:23:25 -2031.918498 32.608707 BFGS: 671 12:23:26 -2035.507282 32.652763 BFGS: 672 12:23:28 -2039.123716 32.703669 BFGS: 673 12:23:30 -2042.772314 32.753345 BFGS: 674 12:23:32 -2046.460464 32.800264 BFGS: 675 12:23:34 -2050.177983 32.848736 BFGS: 676 12:23:35 -2053.929027 32.898518 BFGS: 677 12:23:37 -2057.716920 32.950505 BFGS: 678 12:23:39 -2061.543001 33.006670 BFGS: 679 12:23:41 -2065.415627 33.059526 BFGS: 680 12:23:43 -2069.326407 33.114877 BFGS: 681 12:23:45 -2073.268272 33.171579 BFGS: 682 12:23:47 -2077.259737 33.230914 BFGS: 683 12:23:48 -2081.296673 33.295103 BFGS: 684 12:23:50 -2085.378647 33.351641 BFGS: 685 12:23:52 -2089.496731 33.410118 BFGS: 686 12:23:54 -2093.658796 33.472060 BFGS: 687 12:23:56 -2097.867835 33.531078 BFGS: 688 12:23:58 -2102.114632 33.590715 BFGS: 689 12:24:00 -2106.394905 33.651627 BFGS: 690 12:24:02 -2110.716886 33.713593 BFGS: 691 12:24:04 -2115.073579 33.779438 BFGS: 692 12:24:05 -2119.480017 33.833289 BFGS: 693 12:24:07 -2123.893326 33.893282 BFGS: 694 12:24:09 -2128.347885 33.943895 BFGS: 695 12:24:11 -2132.800902 34.004358 BFGS: 696 12:24:13 -2137.308281 34.051325 BFGS: 697 12:24:15 -2141.783314 34.120692 BFGS: 698 12:24:17 -2146.780863 34.066737 BFGS: 699 12:24:19 -2151.608253 34.072483 BFGS: 700 12:24:21 -2155.896553 34.169362 BFGS: 701 12:24:23 -2160.386156 34.232367 BFGS: 702 12:24:25 -2164.629672 34.379110 BFGS: 703 12:24:27 -2169.603174 34.372670 BFGS: 704 12:24:29 -2174.539298 34.368033 BFGS: 705 12:24:31 -2179.462998 34.354086 BFGS: 706 12:24:33 -2184.380288 34.334039 BFGS: 707 12:24:35 -2189.297097 34.306840 BFGS: 708 12:24:37 -2194.216007 34.287297 BFGS: 709 12:24:39 -2199.133565 34.248052 BFGS: 710 12:24:41 -2204.054993 34.202951 BFGS: 711 12:24:43 -2208.962604 34.144657 BFGS: 712 12:24:45 -2213.872152 34.077564 BFGS: 713 12:24:47 -2218.775817 34.001948 BFGS: 714 12:24:49 -2223.670651 33.928760 BFGS: 715 12:24:51 -2228.561093 33.836563 BFGS: 716 12:24:53 -2233.432365 33.741327 BFGS: 717 12:24:55 -2238.282739 33.644176 BFGS: 718 12:24:57 -2243.120302 33.528203 BFGS: 719 12:24:59 -2247.930636 33.405465 BFGS: 720 12:25:01 -2252.713725 33.275539 BFGS: 721 12:25:03 -2257.467244 33.138986 BFGS: 722 12:25:06 -2262.189717 32.998079 BFGS: 723 12:25:08 -2266.881426 32.847955 BFGS: 724 12:25:10 -2271.536277 32.693042 BFGS: 725 12:25:13 -2276.156861 32.537067 BFGS: 726 12:25:15 -2280.744729 32.375537 BFGS: 727 12:25:17 -2285.297025 32.209708 BFGS: 728 12:25:19 -2289.815118 32.033410 BFGS: 729 12:25:21 -2294.296592 31.855293 BFGS: 730 12:25:23 -2298.730737 31.675701 BFGS: 731 12:25:26 -2303.141765 31.488842 BFGS: 732 12:25:28 -2307.512501 31.295652 BFGS: 733 12:25:30 -2311.845900 31.098533 BFGS: 734 12:25:32 -2316.141481 30.901945 BFGS: 735 12:25:34 -2320.401066 30.712168 BFGS: 736 12:25:36 -2324.631976 30.509557 BFGS: 737 12:25:38 -2328.822481 30.302103 BFGS: 738 12:25:41 -2332.974679 30.089998 BFGS: 739 12:25:43 -2337.092547 29.879029 BFGS: 740 12:25:45 -2341.178184 29.663627 BFGS: 741 12:25:47 -2345.223708 29.450317 BFGS: 742 12:25:49 -2349.221167 29.231381 BFGS: 743 12:25:52 -2353.200915 29.017401 BFGS: 744 12:25:54 -2357.153721 28.797397 BFGS: 745 12:25:56 -2361.071949 28.569547 BFGS: 746 12:25:58 -2364.955853 28.356125 BFGS: 747 12:26:00 -2368.817476 28.127503 BFGS: 748 12:26:03 -2372.645400 27.901662 BFGS: 749 12:26:05 -2376.433242 27.669399 BFGS: 750 12:26:07 -2380.188218 27.434906 BFGS: 751 12:26:09 -2383.911390 27.200934 BFGS: 752 12:26:11 -2387.602359 26.964898 BFGS: 753 12:26:14 -2391.262322 26.728786 BFGS: 754 12:26:16 -2394.897610 26.490606 BFGS: 755 12:26:18 -2398.499193 26.258169 BFGS: 756 12:26:21 -2402.082230 26.033861 BFGS: 757 12:26:23 -2405.631751 25.802019 BFGS: 758 12:26:25 -2409.159575 25.560709 BFGS: 759 12:26:28 -2412.654054 25.327945 BFGS: 760 12:26:30 -2416.135809 25.098051 BFGS: 761 12:26:32 -2419.588063 24.854533 BFGS: 762 12:26:34 -2423.007070 24.613452 BFGS: 763 12:26:36 -2426.393118 24.376553 BFGS: 764 12:26:38 -2429.756246 24.133504 BFGS: 765 12:26:41 -2433.092815 23.890501 BFGS: 766 12:26:43 -2436.409640 23.650232 BFGS: 767 12:26:45 -2439.699833 23.409037 BFGS: 768 12:26:48 -2442.966510 23.165707 BFGS: 769 12:26:50 -2446.201075 22.931474 BFGS: 770 12:26:53 -2449.425180 22.880938 BFGS: 771 12:26:55 -2452.608656 23.153286 BFGS: 772 12:26:57 -2455.794120 23.367106 BFGS: 773 12:27:00 -2458.933214 23.642277 BFGS: 774 12:27:02 -2462.077947 23.848510 BFGS: 775 12:27:05 -2465.175387 24.120916 BFGS: 776 12:27:07 -2468.279527 24.325689 BFGS: 777 12:27:10 -2471.337627 24.584579 BFGS: 778 12:27:12 -2474.397217 24.794433 BFGS: 779 12:27:15 -2477.427553 25.041201 BFGS: 780 12:27:17 -2480.455127 25.259020 BFGS: 781 12:27:20 -2483.448936 25.495384 BFGS: 782 12:27:22 -2486.430312 25.716660 BFGS: 783 12:27:25 -2489.390052 25.947264 BFGS: 784 12:27:27 -2492.335437 26.169148 BFGS: 785 12:27:29 -2495.264464 26.395616 BFGS: 786 12:27:32 -2498.172033 26.620554 BFGS: 787 12:27:34 -2501.069070 26.843181 BFGS: 788 12:27:37 -2503.948453 27.066524 BFGS: 789 12:27:39 -2506.815225 27.287964 BFGS: 790 12:27:42 -2509.668476 27.516617 BFGS: 791 12:27:44 -2512.509661 27.738649 BFGS: 792 12:27:47 -2515.336124 27.959447 BFGS: 793 12:27:49 -2518.149646 28.183405 BFGS: 794 12:27:52 -2520.956749 28.404093 BFGS: 795 12:27:55 -2523.746932 28.633652 BFGS: 796 12:27:57 -2526.532495 28.849737 BFGS: 797 12:27:59 -2529.307386 29.076141 BFGS: 798 12:28:01 -2532.071404 29.304477 BFGS: 799 12:28:04 -2534.828045 29.527457 BFGS: 800 12:28:06 -2537.575004 29.761722 BFGS: 801 12:28:09 -2540.317101 29.988492 BFGS: 802 12:28:11 -2543.048866 30.223760 BFGS: 803 12:28:13 -2545.775242 30.454419 BFGS: 804 12:28:15 -2548.492414 30.691327 BFGS: 805 12:28:17 -2551.204806 30.926660 BFGS: 806 12:28:19 -2553.919731 31.167282 BFGS: 807 12:28:22 -2556.628388 31.400884 BFGS: 808 12:28:24 -2559.324565 31.646287 BFGS: 809 12:28:26 -2562.024918 31.870961 BFGS: 810 12:28:29 -2564.708124 32.118632 BFGS: 811 12:28:31 -2567.403981 32.339989 BFGS: 812 12:28:33 -2570.081662 32.598474 BFGS: 813 12:28:36 -2572.756963 32.843848 BFGS: 814 12:28:38 -2575.427563 33.094825 BFGS: 815 12:28:41 -2578.100156 33.345807 BFGS: 816 12:28:43 -2580.767781 33.598021 BFGS: 817 12:28:46 -2583.430270 33.852907 BFGS: 818 12:28:48 -2586.097720 34.104921 BFGS: 819 12:28:51 -2588.761811 34.364773 BFGS: 820 12:28:53 -2591.428716 34.625911 BFGS: 821 12:28:55 -2594.084259 34.887788 BFGS: 822 12:28:58 -2596.734909 35.145487 BFGS: 823 12:29:01 -2599.376667 35.408348 BFGS: 824 12:29:03 -2602.015298 35.671248 BFGS: 825 12:29:05 -2604.645874 35.936419 BFGS: 826 12:29:08 -2607.266255 36.202500 BFGS: 827 12:29:10 -2609.872875 36.471015 BFGS: 828 12:29:13 -2612.470170 36.741261 BFGS: 829 12:29:15 -2615.059324 37.014110 BFGS: 830 12:29:17 -2617.643350 37.289589 BFGS: 831 12:29:20 -2620.213749 37.568728 BFGS: 832 12:29:23 -2622.786597 37.840838 BFGS: 833 12:29:25 -2625.347471 38.116081 BFGS: 834 12:29:27 -2627.875464 38.403023 BFGS: 835 12:29:30 -2630.389074 38.679399 BFGS: 836 12:29:32 -2632.860687 38.979152 BFGS: 837 12:29:35 -2635.321996 39.255005 BFGS: 838 12:29:37 -2637.697259 39.573245 BFGS: 839 12:29:40 -2640.109078 39.799736 BFGS: 840 12:29:42 -2642.638607 39.921448 BFGS: 841 12:29:44 -2644.949967 40.239687 BFGS: 842 12:29:47 -2647.232613 40.519182 BFGS: 843 12:29:49 -2649.496747 40.806765 BFGS: 844 12:29:52 -2651.735929 41.086030 BFGS: 845 12:29:54 -2653.965761 41.362886 BFGS: 846 12:29:57 -2656.188643 41.630125 BFGS: 847 12:29:59 -2658.417102 41.894095 BFGS: 848 12:30:02 -2660.665929 42.144670 BFGS: 849 12:30:04 -2662.914017 42.394956 BFGS: 850 12:30:06 -2665.168627 42.639585 BFGS: 851 12:30:08 -2667.447689 42.880600 BFGS: 852 12:30:11 -2669.734976 43.113076 BFGS: 853 12:30:13 -2672.059746 43.343359 BFGS: 854 12:30:15 -2674.415447 43.567343 BFGS: 855 12:30:18 -2676.774240 43.783674 BFGS: 856 12:30:21 -2679.172610 43.994689 BFGS: 857 12:30:23 -2681.588254 44.201262 BFGS: 858 12:30:25 -2684.033442 44.405687 BFGS: 859 12:30:28 -2686.505467 44.606086 BFGS: 860 12:30:30 -2689.013049 44.791273 BFGS: 861 12:30:33 -2691.541379 44.980806 BFGS: 862 12:30:35 -2694.107997 45.159806 BFGS: 863 12:30:37 -2696.708333 45.342539 BFGS: 864 12:30:39 -2699.334943 45.515334 BFGS: 865 12:30:41 -2702.000455 45.685421 BFGS: 866 12:30:44 -2704.697014 45.850379 BFGS: 867 12:30:46 -2707.433894 46.010791 BFGS: 868 12:30:49 -2710.209083 46.164960 BFGS: 869 12:30:52 -2713.025538 46.314579 BFGS: 870 12:30:54 -2715.894070 46.456864 BFGS: 871 12:30:56 -2718.802371 46.593854 BFGS: 872 12:30:58 -2721.762799 46.723880 BFGS: 873 12:31:01 -2724.763086 46.849108 BFGS: 874 12:31:04 -2727.812076 46.965862 BFGS: 875 12:31:06 -2730.921650 47.076755 BFGS: 876 12:31:08 -2734.078979 47.179567 BFGS: 877 12:31:11 -2737.305244 47.273973 BFGS: 878 12:31:13 -2740.570940 47.359612 BFGS: 879 12:31:16 -2743.899088 47.436460 BFGS: 880 12:31:18 -2747.309525 47.500843 BFGS: 881 12:31:21 -2750.749861 47.554160 BFGS: 882 12:31:23 -2754.261759 47.601828 BFGS: 883 12:31:26 -2757.825203 47.631045 BFGS: 884 12:31:28 -2761.455277 47.656640 BFGS: 885 12:31:30 -2765.154774 47.656685 BFGS: 886 12:31:33 -2768.917555 47.647694 BFGS: 887 12:31:35 -2772.753013 47.619853 BFGS: 888 12:31:37 -2776.647811 47.573891 BFGS: 889 12:31:40 -2780.617355 47.510883 BFGS: 890 12:31:42 -2784.660472 47.423615 BFGS: 891 12:31:44 -2788.801043 47.319383 BFGS: 892 12:31:47 -2793.017838 47.183600 BFGS: 893 12:31:49 -2797.332632 47.023379 BFGS: 894 12:31:51 -2801.762221 46.824220 BFGS: 895 12:31:54 -2806.337821 46.600736 BFGS: 896 12:31:56 -2811.099231 46.286789 BFGS: 897 12:31:59 -2816.299702 45.953565 BFGS: 898 12:32:01 -2820.161568 46.110871 BFGS: 899 12:32:04 -2825.496675 45.520270 BFGS: 900 12:32:06 -2831.334023 44.964213 BFGS: 901 12:32:09 -2838.070701 44.242164 BFGS: 902 12:32:11 -2845.587966 43.384059 BFGS: 903 12:32:14 -2851.920382 42.563485 BFGS: 904 12:32:17 -2857.299340 41.757383 BFGS: 905 12:32:19 -2862.046209 40.932539 BFGS: 906 12:32:22 -2866.438606 40.049210 BFGS: 907 12:32:24 -2870.142943 39.200470 BFGS: 908 12:32:27 -2873.125740 38.439268 BFGS: 909 12:32:29 -2875.634471 37.746650 BFGS: 910 12:32:32 -2877.819042 37.112063 BFGS: 911 12:32:34 -2879.767915 36.532529 BFGS: 912 12:32:37 -2881.545012 35.998308 BFGS: 913 12:32:39 -2883.189436 35.506226 BFGS: 914 12:32:42 -2884.730023 35.052854 BFGS: 915 12:32:44 -2886.189574 34.630147 BFGS: 916 12:32:47 -2887.582662 34.238343 BFGS: 917 12:32:50 -2888.923363 33.871215 BFGS: 918 12:32:53 -2890.221175 33.527914 BFGS: 919 12:32:55 -2891.485119 33.204203 BFGS: 920 12:32:57 -2892.720579 32.899017 BFGS: 921 12:33:00 -2893.935070 32.606559 BFGS: 922 12:33:03 -2895.131025 32.329530 BFGS: 923 12:33:05 -2896.313404 32.062089 BFGS: 924 12:33:08 -2897.484060 31.805650 BFGS: 925 12:33:10 -2898.646595 31.555946 BFGS: 926 12:33:12 -2899.800963 31.315246 BFGS: 927 12:33:14 -2900.950714 31.077713 BFGS: 928 12:33:16 -2902.095106 30.847408 BFGS: 929 12:33:19 -2903.236292 30.618939 BFGS: 930 12:33:21 -2904.374002 30.394522 BFGS: 931 12:33:24 -2905.509485 30.171746 BFGS: 932 12:33:27 -2906.641769 29.952477 BFGS: 933 12:33:30 -2907.772902 29.732205 BFGS: 934 12:33:33 -2908.901848 29.516250 BFGS: 935 12:33:36 -2910.028667 29.300854 BFGS: 936 12:33:39 -2911.152403 29.088150 BFGS: 937 12:33:41 -2912.274447 28.874351 BFGS: 938 12:33:43 -2913.394752 28.659591 BFGS: 939 12:33:46 -2914.512586 28.446213 BFGS: 940 12:33:48 -2915.627800 28.232652 BFGS: 941 12:33:50 -2916.740779 28.017525 BFGS: 942 12:33:52 -2917.850763 27.804400 BFGS: 943 12:33:54 -2918.958979 27.588475 BFGS: 944 12:33:57 -2920.062910 27.373172 BFGS: 945 12:33:59 -2921.163954 27.155213 BFGS: 946 12:34:02 -2922.261438 26.936933 BFGS: 947 12:34:04 -2923.354955 26.717938 BFGS: 948 12:34:07 -2924.444647 26.496588 BFGS: 949 12:34:10 -2925.529906 26.274586 BFGS: 950 12:34:13 -2926.611179 26.051665 BFGS: 951 12:34:15 -2927.687726 25.828650 BFGS: 952 12:34:17 -2928.759532 25.603578 BFGS: 953 12:34:20 -2929.826312 25.375881 BFGS: 954 12:34:22 -2930.887929 25.146680 BFGS: 955 12:34:25 -2931.944586 24.915286 BFGS: 956 12:34:27 -2932.995462 24.682666 BFGS: 957 12:34:30 -2934.041002 24.449274 BFGS: 958 12:34:34 -2935.080042 24.214941 BFGS: 959 12:34:36 -2936.113845 23.977422 BFGS: 960 12:34:39 -2937.141496 23.788609 BFGS: 961 12:34:42 -2938.162410 23.993614 BFGS: 962 12:34:45 -2939.177151 24.186525 BFGS: 963 12:34:47 -2940.185067 24.380059 BFGS: 964 12:34:50 -2941.186774 24.566041 BFGS: 965 12:34:52 -2942.181018 24.747293 BFGS: 966 12:34:54 -2943.168931 24.929317 BFGS: 967 12:34:57 -2944.149468 25.104344 BFGS: 968 12:34:59 -2945.123725 25.277589 BFGS: 969 12:35:01 -2946.089924 25.449458 BFGS: 970 12:35:04 -2947.049173 25.613047 BFGS: 971 12:35:06 -2948.001287 25.775528 BFGS: 972 12:35:09 -2948.946556 25.927196 BFGS: 973 12:35:12 -2949.883403 26.079580 BFGS: 974 12:35:15 -2950.813757 26.230509 BFGS: 975 12:35:17 -2951.736839 26.376371 BFGS: 976 12:35:20 -2952.652861 26.519912 BFGS: 977 12:35:23 -2953.561549 26.658297 BFGS: 978 12:35:26 -2954.463217 26.794264 BFGS: 979 12:35:28 -2955.357666 26.924996 BFGS: 980 12:35:31 -2956.245243 27.053329 BFGS: 981 12:35:34 -2957.125824 27.172334 BFGS: 982 12:35:37 -2957.999819 27.297675 BFGS: 983 12:35:40 -2958.866835 27.405029 BFGS: 984 12:35:42 -2959.728042 27.523353 BFGS: 985 12:35:45 -2960.581777 27.622257 BFGS: 986 12:35:48 -2961.431057 27.731199 BFGS: 987 12:35:50 -2962.272957 27.824672 BFGS: 988 12:35:53 -2963.109616 27.927686 BFGS: 989 12:35:56 -2963.939557 28.015176 BFGS: 990 12:35:58 -2964.764624 28.111898 BFGS: 991 12:36:01 -2965.583546 28.187248 BFGS: 992 12:36:03 -2966.398329 28.276565 BFGS: 993 12:36:07 -2967.206885 28.341317 BFGS: 994 12:36:10 -2968.012381 28.421490 BFGS: 995 12:36:12 -2968.811899 28.467915 BFGS: 996 12:36:15 -2969.608820 28.544203 BFGS: 997 12:36:18 -2970.400166 28.574536 BFGS: 998 12:36:21 -2971.189455 28.647023 BFGS: 999 12:36:23 -2971.973427 28.660316 BFGS: 1000 12:36:26 -2972.755935 28.726663 BFGS: 1001 12:36:29 -2973.533793 28.725901 BFGS: 1002 12:36:31 -2974.310592 28.779900 BFGS: 1003 12:36:34 -2975.083562 28.768854 BFGS: 1004 12:36:36 -2975.855909 28.809941 BFGS: 1005 12:36:39 -2976.625918 28.792099 BFGS: 1006 12:36:42 -2977.396298 28.807339 BFGS: 1007 12:36:45 -2978.166359 28.779777 BFGS: 1008 12:36:47 -2978.936656 28.772842 BFGS: 1009 12:36:50 -2979.708132 28.732645 BFGS: 1010 12:36:53 -2980.481156 28.709295 BFGS: 1011 12:36:55 -2981.257142 28.653098 BFGS: 1012 12:36:58 -2982.035591 28.606936 BFGS: 1013 12:37:01 -2982.819040 28.533323 BFGS: 1014 12:37:03 -2983.606495 28.464850 BFGS: 1015 12:37:06 -2984.400205 28.367826 BFGS: 1016 12:37:09 -2985.201379 28.279987 BFGS: 1017 12:37:12 -2986.011617 28.153228 BFGS: 1018 12:37:15 -2986.831092 28.032029 BFGS: 1019 12:37:18 -2987.663116 27.874637 BFGS: 1020 12:37:21 -2988.507350 27.726532 BFGS: 1021 12:37:23 -2989.368419 27.524939 BFGS: 1022 12:37:26 -2990.245045 27.342744 BFGS: 1023 12:37:28 -2991.143689 27.092279 BFGS: 1024 12:37:31 -2992.062643 26.869297 BFGS: 1025 12:37:34 -2993.009517 26.556878 BFGS: 1026 12:37:37 -2993.981092 26.287561 BFGS: 1027 12:37:39 -2994.989635 25.909980 BFGS: 1028 12:37:42 -2996.027251 25.580996 BFGS: 1029 12:37:44 -2997.112202 25.122763 BFGS: 1030 12:37:47 -2998.234837 24.704784 BFGS: 1031 12:37:49 -2999.417815 24.148654 BFGS: 1032 12:37:52 -3000.653421 23.614871 BFGS: 1033 12:37:55 -3001.964186 22.939760 BFGS: 1034 12:37:58 -3003.346000 22.265289 BFGS: 1035 12:38:01 -3004.822432 21.427176 BFGS: 1036 12:38:03 -3006.397339 20.538402 BFGS: 1037 12:38:05 -3008.105368 19.896852 BFGS: 1038 12:38:08 -3009.950163 19.933152 BFGS: 1039 12:38:11 -3011.768131 19.874127 BFGS: 1040 12:38:14 -3013.520904 19.672047 BFGS: 1041 12:38:17 -3015.182921 19.348199 BFGS: 1042 12:38:20 -3016.799353 18.848887 BFGS: 1043 12:38:23 -3018.338429 18.222706 BFGS: 1044 12:38:25 -3019.830769 17.403617 BFGS: 1045 12:38:28 -3021.246553 16.437903 BFGS: 1046 12:38:31 -3022.611728 15.249458 BFGS: 1047 12:38:34 -3023.895052 13.884714 BFGS: 1048 12:38:37 -3025.112657 12.233205 BFGS: 1049 12:38:39 -3026.054824 10.655144 BFGS: 1050 12:38:41 -3026.730814 9.258029 BFGS: 1051 12:38:44 -3027.237045 8.046465 BFGS: 1052 12:38:46 -3027.642945 6.944747 BFGS: 1053 12:38:49 -3027.975193 5.944108 BFGS: 1054 12:38:51 -3028.255568 5.022635 BFGS: 1055 12:38:54 -3028.493722 4.171054 BFGS: 1056 12:38:56 -3028.697223 3.384659 BFGS: 1057 12:38:59 -3028.869122 2.649163 BFGS: 1058 12:39:01 -3029.012008 1.965553 BFGS: 1059 12:39:04 -3029.127147 1.621237 BFGS: 1060 12:39:06 -3029.215396 1.563570 BFGS: 1061 12:39:08 -3029.277950 1.616824 BFGS: 1062 12:39:10 -3029.318168 1.673067 BFGS: 1063 12:39:12 -3029.347368 1.656433 BFGS: 1064 12:39:14 -3029.421667 1.501032 BFGS: 1065 12:39:17 -3029.495897 1.241384 BFGS: 1066 12:39:19 -3029.588333 1.165765 BFGS: 1067 12:39:22 -3029.679269 1.175418 BFGS: 1068 12:39:25 -3029.751871 1.372841 BFGS: 1069 12:39:28 -3029.783841 1.444579 BFGS: 1070 12:39:30 -3029.792584 1.411633 BFGS: 1071 12:39:33 -3029.796455 1.369745 BFGS: 1072 12:39:35 -3029.802502 1.304671 BFGS: 1073 12:39:37 -3029.816626 1.166701 BFGS: 1074 12:39:40 -3029.841794 0.945085 BFGS: 1075 12:39:42 -3029.878840 0.665137 BFGS: 1076 12:39:45 -3029.907783 0.441685 BFGS: 1077 12:39:47 -3029.921784 0.397917 BFGS: 1078 12:39:49 -3029.927482 0.409991 BFGS: 1079 12:39:52 -3029.932211 0.398216 BFGS: 1080 12:39:54 -3029.935450 0.337923 BFGS: 1081 12:39:57 -3029.936737 0.263081 BFGS: 1082 12:40:00 -3029.937052 0.222593 BFGS: 1083 12:40:03 -3029.937205 0.199075 BFGS: 1084 12:40:06 -3029.937319 0.185381 BFGS: 1085 12:40:08 -3029.937397 0.182093 BFGS: 1086 12:40:11 -3029.937488 0.182893 BFGS: 1087 12:40:14 -3029.937665 0.185015 BFGS: 1088 12:40:17 -3029.938042 0.185484 BFGS: 1089 12:40:19 -3029.938772 0.177175 BFGS: 1090 12:40:22 -3029.939900 0.149793 BFGS: 1091 12:40:24 -3029.941111 0.102912 BFGS: 1092 12:40:27 -3029.941923 0.066141 BFGS: 1093 12:40:29 -3029.942280 0.036830 BFGS: 1094 12:40:32 -3029.942406 0.022187 BFGS: 1095 12:40:35 -3029.942447 0.016224 BFGS: 1096 12:40:38 -3029.942457 0.011082 BFGS: 1097 12:40:41 -3029.942460 0.005870 BFGS: 1098 12:40:43 -3029.942462 0.001642 BFGS: 1099 12:40:46 -3029.942462 0.000539 BFGS: 1100 12:40:49 -3029.942462 0.000158 BFGS: 1101 12:40:52 -3029.942462 0.000023 BFGS: 1102 12:40:54 -3029.942462 0.000005 BFGS: 1103 12:40:57 -3029.942462 0.000001 BFGS: 1104 12:41:00 -3029.942462 0.000001 BFGS: 1105 12:41:03 -3029.942462 0.000000 BFGS: 1106 12:41:05 -3029.942462 0.000000 BFGS: 1107 12:41:07 -3029.942462 0.000000 BFGS: 1108 12:41:10 -3029.942462 0.000000 BFGS: 1109 12:41:12 -3029.942462 0.000000 Minimization converged after 1109 steps. Maximum force component: 1.332488790110666e-08 eV/Angstrom Maximum stress component: 5.114496892686473e-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 1.75240807e-01] [0.00000000e+00 2.23650869e-17 6.75240807e-01] [6.66666667e-01 3.33333333e-01 5.08574141e-01] [6.66666667e-01 3.33333333e-01 8.57414077e-03] [3.33333333e-01 6.66666667e-01 8.41907474e-01] [3.33333333e-01 6.66666667e-01 3.41907474e-01] [2.98280290e-01 1.96068226e-01 4.58383770e-01] [8.03931774e-01 1.02212065e-01 4.58383770e-01] [8.97787935e-01 7.01719710e-01 4.58383770e-01] [8.03931774e-01 7.01719710e-01 9.58383770e-01] [8.97787935e-01 1.96068226e-01 9.58383770e-01] [2.98280290e-01 1.02212065e-01 9.58383770e-01] [9.64946957e-01 5.29401559e-01 7.91717103e-01] [4.70598441e-01 4.35545398e-01 7.91717103e-01] [5.64454602e-01 3.50530431e-02 7.91717103e-01] [4.70598441e-01 3.50530431e-02 2.91717103e-01] [5.64454602e-01 5.29401559e-01 2.91717103e-01] [9.64946957e-01 4.35545398e-01 2.91717103e-01] [6.31613624e-01 8.62734892e-01 1.25050436e-01] [1.37265108e-01 7.68878731e-01 1.25050436e-01] [2.31121269e-01 3.68386376e-01 1.25050436e-01] [1.37265108e-01 3.68386376e-01 6.25050436e-01] [2.31121269e-01 8.62734892e-01 6.25050436e-01] [6.31613624e-01 7.68878731e-01 6.25050436e-01] [5.19995172e-01 2.95837794e-01 3.79008197e-01] [7.04162206e-01 2.24157377e-01 3.79008197e-01] [7.75842623e-01 4.80004828e-01 3.79008197e-01] [7.04162206e-01 4.80004828e-01 8.79008197e-01] [7.75842623e-01 2.95837794e-01 8.79008197e-01] [5.19995172e-01 2.24157377e-01 8.79008197e-01] [1.86661839e-01 6.29171128e-01 7.12341531e-01] [3.70828872e-01 5.57490711e-01 7.12341531e-01] [4.42509289e-01 8.13338161e-01 7.12341531e-01] [3.70828872e-01 8.13338161e-01 2.12341531e-01] [4.42509289e-01 6.29171128e-01 2.12341531e-01] [1.86661839e-01 5.57490711e-01 2.12341531e-01] [8.53328505e-01 9.62504461e-01 4.56748640e-02] [3.74955389e-02 8.90824044e-01 4.56748640e-02] [1.09175956e-01 1.46671495e-01 4.56748640e-02] [3.74955389e-02 1.46671495e-01 5.45674864e-01] [1.09175956e-01 9.62504461e-01 5.45674864e-01] [8.53328505e-01 8.90824044e-01 5.45674864e-01] [9.00705348e-01 2.04583179e-01 3.29835894e-01] [7.95416821e-01 6.96122169e-01 3.29835894e-01] [3.03877831e-01 9.92946523e-02 3.29835894e-01] [7.95416821e-01 9.92946523e-02 8.29835894e-01] [3.03877831e-01 2.04583179e-01 8.29835894e-01] [9.00705348e-01 6.96122169e-01 8.29835894e-01] [5.67372014e-01 5.37916512e-01 6.63169228e-01] [4.62083488e-01 2.94555024e-02 6.63169228e-01] [9.70544498e-01 4.32627986e-01 6.63169228e-01] [4.62083488e-01 4.32627986e-01 1.63169228e-01] [9.70544498e-01 5.37916512e-01 1.63169228e-01] [5.67372014e-01 2.94555024e-02 1.63169228e-01] [2.34038681e-01 8.71249845e-01 9.96502561e-01] [1.28750155e-01 3.62788836e-01 9.96502561e-01] [6.37211164e-01 7.65961319e-01 9.96502561e-01] [1.28750155e-01 7.65961319e-01 4.96502561e-01] [6.37211164e-01 8.71249845e-01 4.96502561e-01] [2.34038681e-01 3.62788836e-01 4.96502561e-01] [0.00000000e+00 0.00000000e+00 3.82262300e-01] [0.00000000e+00 1.22140100e-17 8.82262300e-01] [6.66666667e-01 3.33333333e-01 7.15595633e-01] [6.66666667e-01 3.33333333e-01 2.15595633e-01] [3.33333333e-01 6.66666667e-01 4.89289666e-02] [3.33333333e-01 6.66666667e-01 5.48928967e-01] [4.43786119e-01 2.00659745e-02 4.77137776e-01] [9.79934026e-01 4.23720144e-01 4.77137776e-01] [5.76279856e-01 5.56213881e-01 4.77137776e-01] [9.79934026e-01 5.56213881e-01 9.77137776e-01] [5.76279856e-01 2.00659745e-02 9.77137776e-01] [4.43786119e-01 4.23720144e-01 9.77137776e-01] [1.10452785e-01 3.53399308e-01 8.10471110e-01] [6.46600692e-01 7.57053478e-01 8.10471110e-01] [2.42946522e-01 8.89547215e-01 8.10471110e-01] [6.46600692e-01 8.89547215e-01 3.10471110e-01] [2.42946522e-01 3.53399308e-01 3.10471110e-01] [1.10452785e-01 7.57053478e-01 3.10471110e-01] [7.77119452e-01 6.86732641e-01 1.43804443e-01] [3.13267359e-01 9.03868110e-02 1.43804443e-01] [9.09613189e-01 2.22880548e-01 1.43804443e-01] [3.13267359e-01 2.22880548e-01 6.43804443e-01] [9.09613189e-01 6.86732641e-01 6.43804443e-01] [7.77119452e-01 9.03868110e-02 6.43804443e-01]] cellpar = Cell([[5.839166688557398, 1.469211369198867e-16, -1.271805040990232e-15], [-2.919583344278699, 5.056866689222736, -2.247363596497481e-15], [-2.518147206639301e-15, -6.1735626785551425e-15, 8.829414890726516]]) forces = [[-2.19955655e-25 -5.39523738e-25 7.71463304e-10] [-2.19890143e-25 -5.39410269e-25 7.71463304e-10] [-2.19955655e-25 -5.39523738e-25 7.71463304e-10] [-2.19890143e-25 -5.39410269e-25 7.71463304e-10] [-2.19955655e-25 -5.39523738e-25 7.71463304e-10] [-2.19890143e-25 -5.39410269e-25 7.71463304e-10] [-2.04629266e-09 3.54387420e-09 1.14840016e-10] [-2.04593875e-09 -3.54407853e-09 1.14840016e-10] [ 4.09223141e-09 2.04330747e-13 1.14840016e-10] [-4.09223141e-09 2.04330747e-13 1.14840016e-10] [ 2.04629266e-09 3.54387420e-09 1.14840016e-10] [ 2.04593875e-09 -3.54407853e-09 1.14840016e-10] [-2.04629266e-09 3.54387420e-09 1.14840016e-10] [-2.04593875e-09 -3.54407853e-09 1.14840016e-10] [ 4.09223141e-09 2.04330747e-13 1.14840016e-10] [-4.09223141e-09 2.04330747e-13 1.14840016e-10] [ 2.04629266e-09 3.54387420e-09 1.14840016e-10] [ 2.04593875e-09 -3.54407853e-09 1.14840016e-10] [-2.04629266e-09 3.54387420e-09 1.14840016e-10] [-2.04593875e-09 -3.54407853e-09 1.14840016e-10] [ 4.09223141e-09 2.04330747e-13 1.14840016e-10] [-4.09223141e-09 2.04330747e-13 1.14840016e-10] [ 2.04629266e-09 3.54387420e-09 1.14840016e-10] [ 2.04593875e-09 -3.54407853e-09 1.14840016e-10] [ 8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [ 3.29477955e-09 2.82866655e-09 -6.38258159e-09] [-4.09708686e-09 1.43902951e-09 -6.38258159e-09] [ 4.09708686e-09 1.43902951e-09 -6.38258159e-09] [-8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [-3.29477955e-09 2.82866655e-09 -6.38258159e-09] [ 8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [ 3.29477955e-09 2.82866655e-09 -6.38258159e-09] [-4.09708686e-09 1.43902951e-09 -6.38258159e-09] [ 4.09708686e-09 1.43902951e-09 -6.38258159e-09] [-8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [-3.29477955e-09 2.82866655e-09 -6.38258159e-09] [ 8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [ 3.29477955e-09 2.82866655e-09 -6.38258159e-09] [-4.09708686e-09 1.43902951e-09 -6.38258159e-09] [ 4.09708686e-09 1.43902951e-09 -6.38258159e-09] [-8.02307317e-10 -4.26769606e-09 -6.38258159e-09] [-3.29477955e-09 2.82866655e-09 -6.38258159e-09] [-8.16287077e-09 3.96772659e-09 5.74761845e-10] [ 6.45283366e-10 -9.05311675e-09 5.74761845e-10] [ 7.51758741e-09 5.08539016e-09 5.74761845e-10] [-7.51758741e-09 5.08539016e-09 5.74761845e-10] [ 8.16287077e-09 3.96772659e-09 5.74761845e-10] [-6.45283366e-10 -9.05311675e-09 5.74761845e-10] [-8.16287077e-09 3.96772659e-09 5.74761845e-10] [ 6.45283366e-10 -9.05311675e-09 5.74761845e-10] [ 7.51758741e-09 5.08539016e-09 5.74761845e-10] [-7.51758741e-09 5.08539016e-09 5.74761845e-10] [ 8.16287077e-09 3.96772659e-09 5.74761845e-10] [-6.45283366e-10 -9.05311675e-09 5.74761845e-10] [-8.16287077e-09 3.96772659e-09 5.74761845e-10] [ 6.45283366e-10 -9.05311675e-09 5.74761845e-10] [ 7.51758741e-09 5.08539016e-09 5.74761845e-10] [-7.51758741e-09 5.08539016e-09 5.74761845e-10] [ 8.16287077e-09 3.96772659e-09 5.74761845e-10] [-6.45283366e-10 -9.05311675e-09 5.74761845e-10] [-3.80104127e-24 -9.31636175e-24 1.33248879e-08] [-3.80130332e-24 -9.31636175e-24 1.33248879e-08] [-3.80117230e-24 -9.31613481e-24 1.33248879e-08] [-3.80130332e-24 -9.31636175e-24 1.33248879e-08] [-3.80077923e-24 -9.31636175e-24 1.33248879e-08] [-3.80143434e-24 -9.31658869e-24 1.33248879e-08] [-3.32039799e-09 -6.46899673e-09 9.94188181e-10] [ 7.26251450e-09 3.58949360e-10 9.94188181e-10] [-3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.32039799e-09 -6.46899673e-09 9.94188181e-10] [-7.26251450e-09 3.58949360e-10 9.94188181e-10] [-3.32039799e-09 -6.46899673e-09 9.94188181e-10] [ 7.26251450e-09 3.58949360e-10 9.94188181e-10] [-3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.32039799e-09 -6.46899673e-09 9.94188181e-10] [-7.26251450e-09 3.58949360e-10 9.94188181e-10] [-3.32039799e-09 -6.46899673e-09 9.94188181e-10] [ 7.26251450e-09 3.58949360e-10 9.94188181e-10] [-3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.94211652e-09 6.11004737e-09 9.94188181e-10] [ 3.32039799e-09 -6.46899673e-09 9.94188181e-10] [-7.26251450e-09 3.58949360e-10 9.94188181e-10]] stress = [-4.29952910e-10 -4.29952910e-10 5.11449689e-10 3.93174966e-25 1.28096051e-25 -1.53567512e-26] energy per atom = -36.07074359653542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0