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 18:15:08 -115.204637 227.4629 BFGS: 1 18:15:08 -401.005562 75.8193 BFGS: 2 18:15:08 -473.551615 69.4476 BFGS: 3 18:15:08 -521.535712 60.6178 BFGS: 4 18:15:08 -567.232677 49.3297 BFGS: 5 18:15:08 -594.389462 39.7861 BFGS: 6 18:15:08 -622.841732 36.3944 BFGS: 7 18:15:08 -647.760758 33.9965 BFGS: 8 18:15:09 -668.605551 31.4954 BFGS: 9 18:15:09 -687.442806 28.7842 BFGS: 10 18:15:09 -704.209187 24.3676 BFGS: 11 18:15:09 -717.658605 16.4606 BFGS: 12 18:15:09 -727.727106 10.0128 BFGS: 13 18:15:09 -739.690672 7.1804 BFGS: 14 18:15:09 -745.691931 3.2428 BFGS: 15 18:15:09 -746.645578 3.5714 BFGS: 16 18:15:09 -747.058212 3.3920 BFGS: 17 18:15:09 -747.720799 2.9694 BFGS: 18 18:15:09 -748.266292 2.6387 BFGS: 19 18:15:09 -748.790607 2.4224 BFGS: 20 18:15:10 -749.316657 2.5868 BFGS: 21 18:15:10 -749.854719 2.7465 BFGS: 22 18:15:10 -750.404652 2.9186 BFGS: 23 18:15:10 -751.006342 3.0651 BFGS: 24 18:15:10 -751.698527 3.1733 BFGS: 25 18:15:10 -752.516386 3.2421 BFGS: 26 18:15:10 -753.497872 3.2783 BFGS: 27 18:15:10 -754.682554 3.2766 BFGS: 28 18:15:10 -756.094593 3.2554 BFGS: 29 18:15:10 -757.767917 3.2239 BFGS: 30 18:15:11 -759.746594 3.1925 BFGS: 31 18:15:11 -762.091284 3.5213 BFGS: 32 18:15:12 -764.907624 4.1715 BFGS: 33 18:15:12 -768.375291 4.9466 BFGS: 34 18:15:13 -772.802925 5.8898 BFGS: 35 18:15:13 -778.728645 7.0794 BFGS: 36 18:15:13 -787.085857 8.6441 BFGS: 37 18:15:13 -799.439319 10.7103 BFGS: 38 18:15:13 -815.777837 12.6707 BFGS: 39 18:15:14 -833.739029 12.2573 BFGS: 40 18:15:14 -843.625745 6.5775 BFGS: 41 18:15:14 -845.983821 4.5057 BFGS: 42 18:15:14 -847.426618 4.4851 BFGS: 43 18:15:14 -848.599002 4.4028 BFGS: 44 18:15:15 -849.629502 4.2852 BFGS: 45 18:15:15 -850.560547 4.1449 BFGS: 46 18:15:15 -851.413295 3.9696 BFGS: 47 18:15:15 -852.201158 3.7684 BFGS: 48 18:15:15 -852.937405 3.5437 BFGS: 49 18:15:16 -853.633208 3.2984 BFGS: 50 18:15:16 -854.298888 3.0357 BFGS: 51 18:15:16 -854.943483 2.7594 BFGS: 52 18:15:16 -855.574896 2.4735 BFGS: 53 18:15:16 -856.199835 2.3586 BFGS: 54 18:15:16 -856.823794 2.3013 BFGS: 55 18:15:16 -857.450893 2.2523 BFGS: 56 18:15:16 -858.083370 2.2106 BFGS: 57 18:15:16 -858.717639 2.1743 BFGS: 58 18:15:16 -859.355585 2.1409 BFGS: 59 18:15:16 -860.000125 2.1111 BFGS: 60 18:15:16 -860.654726 2.0856 BFGS: 61 18:15:17 -861.323595 2.0634 BFGS: 62 18:15:17 -862.007247 2.0476 BFGS: 63 18:15:17 -862.710025 2.0332 BFGS: 64 18:15:17 -863.434114 2.1444 BFGS: 65 18:15:17 -864.184040 2.2776 BFGS: 66 18:15:17 -864.964601 2.4069 BFGS: 67 18:15:17 -865.779534 2.5303 BFGS: 68 18:15:17 -866.633600 2.6499 BFGS: 69 18:15:17 -867.532226 2.7655 BFGS: 70 18:15:17 -868.481649 2.8812 BFGS: 71 18:15:17 -869.491988 3.0204 BFGS: 72 18:15:17 -870.569191 3.2240 BFGS: 73 18:15:17 -871.720385 3.4140 BFGS: 74 18:15:17 -872.956772 3.5913 BFGS: 75 18:15:18 -874.292777 3.7587 BFGS: 76 18:15:18 -875.746049 3.9188 BFGS: 77 18:15:18 -877.335980 4.0674 BFGS: 78 18:15:18 -879.090044 4.2215 BFGS: 79 18:15:18 -881.033122 4.3740 BFGS: 80 18:15:18 -883.207317 4.5315 BFGS: 81 18:15:18 -885.653864 4.6992 BFGS: 82 18:15:18 -888.424659 4.8776 BFGS: 83 18:15:18 -891.573721 5.1980 BFGS: 84 18:15:18 -895.167457 5.5557 BFGS: 85 18:15:18 -899.249835 5.9458 BFGS: 86 18:15:18 -903.857158 6.3454 BFGS: 87 18:15:18 -909.000620 6.7389 BFGS: 88 18:15:18 -914.648360 7.0914 BFGS: 89 18:15:18 -920.723521 7.3657 BFGS: 90 18:15:19 -927.125924 7.5138 BFGS: 91 18:15:19 -933.698811 7.4933 BFGS: 92 18:15:19 -940.294953 7.2657 BFGS: 93 18:15:19 -946.761034 6.8335 BFGS: 94 18:15:19 -952.970257 6.9811 BFGS: 95 18:15:19 -958.860743 7.2708 BFGS: 96 18:15:19 -964.672843 7.5620 BFGS: 97 18:15:19 -970.454477 7.8008 BFGS: 98 18:15:19 -976.414238 8.0795 BFGS: 99 18:15:19 -982.630372 8.2917 BFGS: 100 18:15:19 -989.471291 8.6145 BFGS: 101 18:15:19 -996.988830 8.7875 BFGS: 102 18:15:19 -1006.159902 9.3329 BFGS: 103 18:15:19 -1015.976590 9.3915 BFGS: 104 18:15:19 -1022.808534 9.1742 BFGS: 105 18:15:20 -1035.151709 8.9277 BFGS: 106 18:15:20 -1040.904155 8.9732 BFGS: 107 18:15:20 -1043.272268 9.1519 BFGS: 108 18:15:20 -1044.867772 9.2952 BFGS: 109 18:15:20 -1046.239072 9.3950 BFGS: 110 18:15:20 -1047.504710 9.4616 BFGS: 111 18:15:20 -1048.710408 9.5112 BFGS: 112 18:15:20 -1049.874457 9.5472 BFGS: 113 18:15:20 -1051.008747 9.5751 BFGS: 114 18:15:20 -1052.119625 9.5959 BFGS: 115 18:15:20 -1053.212537 9.6134 BFGS: 116 18:15:21 -1054.289519 9.6249 BFGS: 117 18:15:21 -1055.354691 9.6336 BFGS: 118 18:15:21 -1056.409086 9.6392 BFGS: 119 18:15:21 -1057.454846 9.6443 BFGS: 120 18:15:21 -1058.493185 9.6452 BFGS: 121 18:15:21 -1059.524623 9.6444 BFGS: 122 18:15:21 -1060.550692 9.6449 BFGS: 123 18:15:21 -1061.570363 9.6400 BFGS: 124 18:15:21 -1062.586192 9.6349 BFGS: 125 18:15:21 -1063.597473 9.6279 BFGS: 126 18:15:21 -1064.605324 9.6201 BFGS: 127 18:15:21 -1065.609558 9.6109 BFGS: 128 18:15:21 -1066.610892 9.6008 BFGS: 129 18:15:21 -1067.609219 9.5896 BFGS: 130 18:15:21 -1068.605075 9.5775 BFGS: 131 18:15:21 -1069.598358 9.5644 BFGS: 132 18:15:21 -1070.589507 9.5507 BFGS: 133 18:15:21 -1071.578404 9.5359 BFGS: 134 18:15:21 -1072.565432 9.5205 BFGS: 135 18:15:21 -1073.550448 9.5043 BFGS: 136 18:15:21 -1074.533816 9.4875 BFGS: 137 18:15:22 -1075.515348 9.4698 BFGS: 138 18:15:22 -1076.495705 9.4539 BFGS: 139 18:15:22 -1077.474328 9.4353 BFGS: 140 18:15:22 -1078.451366 9.4159 BFGS: 141 18:15:22 -1079.427295 9.3962 BFGS: 142 18:15:22 -1080.401597 9.3756 BFGS: 143 18:15:22 -1081.375303 9.3563 BFGS: 144 18:15:22 -1082.348012 9.3351 BFGS: 145 18:15:22 -1083.319702 9.3136 BFGS: 146 18:15:22 -1084.290244 9.2942 BFGS: 147 18:15:22 -1085.259086 9.2711 BFGS: 148 18:15:22 -1086.228679 9.2513 BFGS: 149 18:15:22 -1087.194750 9.2268 BFGS: 150 18:15:22 -1088.162564 9.2076 BFGS: 151 18:15:22 -1089.126652 9.1820 BFGS: 152 18:15:22 -1090.093240 9.1596 BFGS: 153 18:15:22 -1091.056000 9.1340 BFGS: 154 18:15:22 -1092.020721 9.1108 BFGS: 155 18:15:22 -1092.982981 9.0876 BFGS: 156 18:15:22 -1093.946023 9.0634 BFGS: 157 18:15:22 -1094.907331 9.0384 BFGS: 158 18:15:23 -1095.869328 9.0143 BFGS: 159 18:15:23 -1096.830400 8.9895 BFGS: 160 18:15:23 -1097.791924 8.9666 BFGS: 161 18:15:23 -1098.753160 8.9420 BFGS: 162 18:15:23 -1099.714330 8.9179 BFGS: 163 18:15:23 -1100.675647 8.8938 BFGS: 164 18:15:23 -1101.637041 8.8700 BFGS: 165 18:15:23 -1102.598691 8.8463 BFGS: 166 18:15:23 -1103.560550 8.8229 BFGS: 167 18:15:23 -1104.522774 8.7997 BFGS: 168 18:15:23 -1105.485324 8.7767 BFGS: 169 18:15:23 -1106.448329 8.7541 BFGS: 170 18:15:23 -1107.411749 8.7318 BFGS: 171 18:15:23 -1108.375686 8.7097 BFGS: 172 18:15:23 -1109.340091 8.6879 BFGS: 173 18:15:23 -1110.305041 8.6665 BFGS: 174 18:15:23 -1111.270688 8.6479 BFGS: 175 18:15:23 -1112.236845 8.6268 BFGS: 176 18:15:23 -1113.203471 8.6097 BFGS: 177 18:15:23 -1114.172361 8.5901 BFGS: 178 18:15:23 -1115.141780 8.5702 BFGS: 179 18:15:24 -1116.112682 8.5511 BFGS: 180 18:15:24 -1117.084261 8.5357 BFGS: 181 18:15:24 -1118.057012 8.5174 BFGS: 182 18:15:24 -1119.029958 8.5024 BFGS: 183 18:15:24 -1119.987791 8.4917 BFGS: 184 18:15:24 -1120.971835 8.4740 BFGS: 185 18:15:24 -1121.953508 8.4622 BFGS: 186 18:15:24 -1122.938602 8.4524 BFGS: 187 18:15:24 -1123.930004 8.4355 BFGS: 188 18:15:24 -1124.930097 8.4214 BFGS: 189 18:15:24 -1125.938463 8.4065 BFGS: 190 18:15:24 -1126.958902 8.3945 BFGS: 191 18:15:24 -1127.992168 8.3863 BFGS: 192 18:15:24 -1129.040762 8.3774 BFGS: 193 18:15:24 -1130.109610 8.3693 BFGS: 194 18:15:24 -1131.196953 8.3639 BFGS: 195 18:15:24 -1132.302216 8.3582 BFGS: 196 18:15:24 -1133.427868 8.3548 BFGS: 197 18:15:24 -1134.573596 8.3530 BFGS: 198 18:15:25 -1135.740081 8.3506 BFGS: 199 18:15:25 -1136.928091 8.3489 BFGS: 200 18:15:25 -1138.138407 8.3534 BFGS: 201 18:15:25 -1139.370784 8.3456 BFGS: 202 18:15:25 -1140.630652 8.3418 BFGS: 203 18:15:25 -1141.940080 8.3231 BFGS: 204 18:15:25 -1143.227956 8.2849 BFGS: 205 18:15:25 -1144.682863 8.3082 BFGS: 206 18:15:25 -1146.110826 8.3072 BFGS: 207 18:15:25 -1147.555506 8.3001 BFGS: 208 18:15:25 -1149.010388 8.2895 BFGS: 209 18:15:25 -1150.459486 8.2742 BFGS: 210 18:15:25 -1151.887232 8.2557 BFGS: 211 18:15:25 -1153.301322 8.2335 BFGS: 212 18:15:25 -1154.700381 8.2114 BFGS: 213 18:15:25 -1156.079400 8.1844 BFGS: 214 18:15:25 -1157.435990 8.1550 BFGS: 215 18:15:25 -1158.773722 8.1241 BFGS: 216 18:15:25 -1160.096320 8.0918 BFGS: 217 18:15:26 -1161.407420 8.0586 BFGS: 218 18:15:26 -1162.710797 8.0268 BFGS: 219 18:15:26 -1164.007324 7.9917 BFGS: 220 18:15:26 -1165.319863 7.9569 BFGS: 221 18:15:26 -1166.625142 7.9237 BFGS: 222 18:15:26 -1167.933408 7.8887 BFGS: 223 18:15:26 -1169.246800 7.8586 BFGS: 224 18:15:26 -1170.570029 7.8288 BFGS: 225 18:15:26 -1171.895523 7.7964 BFGS: 226 18:15:26 -1173.217435 7.7640 BFGS: 227 18:15:26 -1174.539390 7.7347 BFGS: 228 18:15:26 -1175.861184 7.7068 BFGS: 229 18:15:26 -1177.189610 7.6852 BFGS: 230 18:15:26 -1178.531244 7.6644 BFGS: 231 18:15:26 -1179.888524 7.6454 BFGS: 232 18:15:26 -1181.260970 7.6276 BFGS: 233 18:15:26 -1182.657732 7.6139 BFGS: 234 18:15:26 -1184.081869 7.6025 BFGS: 235 18:15:26 -1185.542252 7.5949 BFGS: 236 18:15:27 -1187.045318 7.5906 BFGS: 237 18:15:27 -1188.605733 7.5901 BFGS: 238 18:15:27 -1190.225493 7.5934 BFGS: 239 18:15:27 -1191.914626 7.9984 BFGS: 240 18:15:27 -1193.685297 8.5056 BFGS: 241 18:15:27 -1195.550409 9.0407 BFGS: 242 18:15:27 -1197.487783 9.5959 BFGS: 243 18:15:27 -1199.497613 10.1684 BFGS: 244 18:15:27 -1201.590675 10.7607 BFGS: 245 18:15:27 -1203.774489 11.3709 BFGS: 246 18:15:27 -1206.055256 11.9971 BFGS: 247 18:15:27 -1208.447121 12.6374 BFGS: 248 18:15:27 -1210.959259 13.2880 BFGS: 249 18:15:27 -1213.613755 13.9448 BFGS: 250 18:15:27 -1216.425857 14.5996 BFGS: 251 18:15:27 -1219.433526 15.2422 BFGS: 252 18:15:27 -1222.663878 15.8520 BFGS: 253 18:15:27 -1226.179653 16.3956 BFGS: 254 18:15:27 -1230.006404 16.8077 BFGS: 255 18:15:27 -1234.094630 16.9734 BFGS: 256 18:15:28 -1237.888960 16.8122 BFGS: 257 18:15:28 -1240.929157 16.4736 BFGS: 258 18:15:28 -1243.318525 16.1268 BFGS: 259 18:15:28 -1245.423877 15.7768 BFGS: 260 18:15:28 -1247.266155 15.4740 BFGS: 261 18:15:28 -1249.000955 15.1948 BFGS: 262 18:15:28 -1250.622300 14.9489 BFGS: 263 18:15:28 -1252.193542 14.7187 BFGS: 264 18:15:28 -1253.700309 14.5138 BFGS: 265 18:15:28 -1255.177193 14.3215 BFGS: 266 18:15:28 -1256.617260 14.1449 BFGS: 267 18:15:28 -1258.036563 13.9783 BFGS: 268 18:15:28 -1259.425575 13.8254 BFGS: 269 18:15:28 -1260.800088 13.6801 BFGS: 270 18:15:28 -1262.148372 13.5472 BFGS: 271 18:15:28 -1263.491818 13.4169 BFGS: 272 18:15:28 -1264.804282 13.3015 BFGS: 273 18:15:28 -1266.115623 13.1875 BFGS: 274 18:15:28 -1267.396761 13.0872 BFGS: 275 18:15:29 -1268.681560 12.9856 BFGS: 276 18:15:29 -1269.935431 12.8980 BFGS: 277 18:15:29 -1271.195112 12.8075 BFGS: 278 18:15:29 -1272.426178 12.7298 BFGS: 279 18:15:29 -1273.661170 12.6497 BFGS: 280 18:15:29 -1274.872771 12.5798 BFGS: 281 18:15:29 -1276.084718 12.5088 BFGS: 282 18:15:29 -1277.278608 12.4454 BFGS: 283 18:15:29 -1278.470035 12.3818 BFGS: 284 18:15:29 -1279.647417 12.3238 BFGS: 285 18:15:29 -1280.820770 12.2662 BFGS: 286 18:15:29 -1281.982837 12.2126 BFGS: 287 18:15:29 -1283.140186 12.1595 BFGS: 288 18:15:29 -1284.288153 12.1094 BFGS: 289 18:15:29 -1285.431634 12.0555 BFGS: 290 18:15:29 -1286.561833 12.0117 BFGS: 291 18:15:29 -1287.692268 11.9659 BFGS: 292 18:15:29 -1288.808638 11.9255 BFGS: 293 18:15:30 -1289.927273 11.8828 BFGS: 294 18:15:30 -1291.040481 11.8396 BFGS: 295 18:15:30 -1292.150200 11.7958 BFGS: 296 18:15:30 -1293.254244 11.7527 BFGS: 297 18:15:30 -1294.355354 11.7084 BFGS: 298 18:15:30 -1295.449312 11.6657 BFGS: 299 18:15:30 -1296.540681 11.6218 BFGS: 300 18:15:30 -1297.626090 11.5785 BFGS: 301 18:15:30 -1298.708174 11.5343 BFGS: 302 18:15:30 -1299.784947 11.4903 BFGS: 303 18:15:30 -1300.858541 11.4453 BFGS: 304 18:15:30 -1301.923163 11.4023 BFGS: 305 18:15:30 -1302.988621 11.3555 BFGS: 306 18:15:30 -1304.047179 11.3098 BFGS: 307 18:15:30 -1305.103106 11.2622 BFGS: 308 18:15:30 -1306.154478 11.2142 BFGS: 309 18:15:30 -1307.200580 11.1653 BFGS: 310 18:15:31 -1308.244228 11.1150 BFGS: 311 18:15:31 -1309.281375 11.0652 BFGS: 312 18:15:31 -1310.315262 11.0108 BFGS: 313 18:15:31 -1311.337569 10.9631 BFGS: 314 18:15:31 -1312.364509 10.9080 BFGS: 315 18:15:31 -1313.381390 10.8556 BFGS: 316 18:15:31 -1314.397314 10.7993 BFGS: 317 18:15:31 -1315.405655 10.7437 BFGS: 318 18:15:31 -1316.411228 10.6854 BFGS: 319 18:15:31 -1317.410149 10.6271 BFGS: 320 18:15:31 -1318.406006 10.5666 BFGS: 321 18:15:31 -1319.391003 10.5088 BFGS: 322 18:15:31 -1320.378661 10.4446 BFGS: 323 18:15:31 -1321.358282 10.3821 BFGS: 324 18:15:31 -1322.335611 10.3169 BFGS: 325 18:15:31 -1323.307236 10.2512 BFGS: 326 18:15:31 -1324.274667 10.1840 BFGS: 327 18:15:32 -1325.236662 10.1166 BFGS: 328 18:15:32 -1326.195345 10.0475 BFGS: 329 18:15:32 -1327.149110 9.9779 BFGS: 330 18:15:32 -1328.099058 9.9066 BFGS: 331 18:15:32 -1329.040312 9.8381 BFGS: 332 18:15:32 -1329.983112 9.7632 BFGS: 333 18:15:32 -1330.918964 9.6899 BFGS: 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7.9133 BFGS: 360 18:15:34 -1355.216169 7.9078 BFGS: 361 18:15:34 -1356.089183 7.9021 BFGS: 362 18:15:34 -1356.959500 7.8958 BFGS: 363 18:15:34 -1357.828836 7.8897 BFGS: 364 18:15:34 -1358.697054 7.8838 BFGS: 365 18:15:34 -1359.564666 7.8781 BFGS: 366 18:15:34 -1360.428994 7.8719 BFGS: 367 18:15:34 -1361.293480 7.8664 BFGS: 368 18:15:34 -1362.155629 7.8612 BFGS: 369 18:15:34 -1363.017449 7.8567 BFGS: 370 18:15:34 -1363.877753 7.8542 BFGS: 371 18:15:34 -1364.737751 7.8537 BFGS: 372 18:15:34 -1365.597462 7.8537 BFGS: 373 18:15:34 -1366.455556 7.8519 BFGS: 374 18:15:34 -1367.316757 7.8548 BFGS: 375 18:15:34 -1368.176484 7.8546 BFGS: 376 18:15:35 -1369.034531 7.8542 BFGS: 377 18:15:35 -1369.894125 7.8559 BFGS: 378 18:15:35 -1370.752807 7.8579 BFGS: 379 18:15:35 -1371.612808 7.8604 BFGS: 380 18:15:35 -1372.474624 7.8737 BFGS: 381 18:15:35 -1373.335986 7.8794 BFGS: 382 18:15:35 -1374.199210 7.8858 BFGS: 383 18:15:35 -1375.062484 7.8938 BFGS: 384 18:15:35 -1375.928135 7.9068 BFGS: 385 18:15:35 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1011 18:16:32 -2981.257142 28.6531 BFGS: 1012 18:16:32 -2982.035591 28.6069 BFGS: 1013 18:16:32 -2982.819040 28.5333 BFGS: 1014 18:16:32 -2983.606495 28.4649 BFGS: 1015 18:16:32 -2984.400205 28.3678 BFGS: 1016 18:16:32 -2985.201379 28.2800 BFGS: 1017 18:16:32 -2986.011617 28.1532 BFGS: 1018 18:16:32 -2986.831092 28.0320 BFGS: 1019 18:16:33 -2987.663116 27.8746 BFGS: 1020 18:16:33 -2988.507350 27.7265 BFGS: 1021 18:16:33 -2989.368419 27.5249 BFGS: 1022 18:16:33 -2990.245045 27.3427 BFGS: 1023 18:16:33 -2991.143689 27.0923 BFGS: 1024 18:16:33 -2992.062643 26.8693 BFGS: 1025 18:16:33 -2993.009517 26.5569 BFGS: 1026 18:16:33 -2993.981092 26.2876 BFGS: 1027 18:16:34 -2994.989635 25.9100 BFGS: 1028 18:16:34 -2996.027251 25.5810 BFGS: 1029 18:16:34 -2997.112202 25.1228 BFGS: 1030 18:16:34 -2998.234837 24.7048 BFGS: 1031 18:16:34 -2999.417815 24.1487 BFGS: 1032 18:16:34 -3000.653421 23.6149 BFGS: 1033 18:16:34 -3001.964186 22.9398 BFGS: 1034 18:16:34 -3003.346000 22.2653 BFGS: 1035 18:16:35 -3004.822432 21.4272 BFGS: 1036 18:16:35 -3006.397339 20.5384 BFGS: 1037 18:16:35 -3008.105368 19.8969 BFGS: 1038 18:16:35 -3009.950163 19.9332 BFGS: 1039 18:16:35 -3011.768131 19.8741 BFGS: 1040 18:16:35 -3013.520904 19.6720 BFGS: 1041 18:16:35 -3015.182921 19.3482 BFGS: 1042 18:16:35 -3016.799353 18.8489 BFGS: 1043 18:16:35 -3018.338429 18.2227 BFGS: 1044 18:16:36 -3019.830769 17.4036 BFGS: 1045 18:16:36 -3021.246553 16.4379 BFGS: 1046 18:16:36 -3022.611728 15.2495 BFGS: 1047 18:16:36 -3023.895052 13.8847 BFGS: 1048 18:16:36 -3025.112657 12.2332 BFGS: 1049 18:16:36 -3026.054824 10.6551 BFGS: 1050 18:16:36 -3026.730814 9.2580 BFGS: 1051 18:16:36 -3027.237045 8.0465 BFGS: 1052 18:16:37 -3027.642945 6.9447 BFGS: 1053 18:16:37 -3027.975193 5.9441 BFGS: 1054 18:16:37 -3028.255568 5.0226 BFGS: 1055 18:16:37 -3028.493722 4.1711 BFGS: 1056 18:16:37 -3028.697223 3.3847 BFGS: 1057 18:16:37 -3028.869122 2.6492 BFGS: 1058 18:16:37 -3029.012008 1.9656 BFGS: 1059 18:16:37 -3029.127147 1.6212 BFGS: 1060 18:16:38 -3029.215396 1.5636 BFGS: 1061 18:16:38 -3029.277950 1.6168 BFGS: 1062 18:16:38 -3029.318168 1.6731 BFGS: 1063 18:16:38 -3029.347368 1.6564 BFGS: 1064 18:16:38 -3029.421667 1.5010 BFGS: 1065 18:16:38 -3029.495897 1.2414 BFGS: 1066 18:16:38 -3029.588333 1.1658 BFGS: 1067 18:16:38 -3029.679269 1.1754 BFGS: 1068 18:16:38 -3029.751871 1.3728 BFGS: 1069 18:16:39 -3029.783841 1.4446 BFGS: 1070 18:16:39 -3029.792584 1.4116 BFGS: 1071 18:16:39 -3029.796455 1.3697 BFGS: 1072 18:16:39 -3029.802502 1.3047 BFGS: 1073 18:16:39 -3029.816626 1.1667 BFGS: 1074 18:16:39 -3029.841794 0.9451 BFGS: 1075 18:16:39 -3029.878840 0.6651 BFGS: 1076 18:16:39 -3029.907783 0.4417 BFGS: 1077 18:16:40 -3029.921784 0.3979 BFGS: 1078 18:16:40 -3029.927482 0.4100 BFGS: 1079 18:16:40 -3029.932211 0.3982 BFGS: 1080 18:16:40 -3029.935450 0.3379 BFGS: 1081 18:16:40 -3029.936737 0.2631 BFGS: 1082 18:16:40 -3029.937052 0.2226 BFGS: 1083 18:16:40 -3029.937205 0.1991 BFGS: 1084 18:16:40 -3029.937319 0.1854 BFGS: 1085 18:16:40 -3029.937397 0.1821 BFGS: 1086 18:16:41 -3029.937488 0.1829 BFGS: 1087 18:16:41 -3029.937665 0.1850 BFGS: 1088 18:16:41 -3029.938042 0.1855 BFGS: 1089 18:16:41 -3029.938772 0.1772 BFGS: 1090 18:16:41 -3029.939900 0.1498 BFGS: 1091 18:16:41 -3029.941111 0.1029 BFGS: 1092 18:16:41 -3029.941923 0.0661 BFGS: 1093 18:16:41 -3029.942280 0.0368 BFGS: 1094 18:16:42 -3029.942406 0.0222 BFGS: 1095 18:16:42 -3029.942447 0.0162 BFGS: 1096 18:16:42 -3029.942457 0.0111 BFGS: 1097 18:16:42 -3029.942460 0.0059 BFGS: 1098 18:16:42 -3029.942462 0.0016 BFGS: 1099 18:16:42 -3029.942462 0.0005 BFGS: 1100 18:16:42 -3029.942462 0.0002 BFGS: 1101 18:16:42 -3029.942462 0.0000 BFGS: 1102 18:16:43 -3029.942462 0.0000 BFGS: 1103 18:16:43 -3029.942462 0.0000 BFGS: 1104 18:16:43 -3029.942462 0.0000 BFGS: 1105 18:16:43 -3029.942462 0.0000 BFGS: 1106 18:16:43 -3029.942462 0.0000 BFGS: 1107 18:16:43 -3029.942462 0.0000 BFGS: 1108 18:16:43 -3029.942462 0.0000 BFGS: 1109 18:16:43 -3029.942462 0.0000 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