element(s): ['O', 'P'] AFLOW prototype label: A5B2_oF56_43_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.7032', '0.76205158', '0.14162556', '0.47610414', '0.77101012', '0.080536763', '0.72683853', '0.87461361', '0.18887078', '0.74192003', '0.80991494', '0.15258521', '0.23015437'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'P'] representative atom coordinates = [[0. 0. 0.22610414] [0.66946324 0.02101012 0.22683853] [0.56112922 0.12461361 0.24192003] [0.59741479 0.05991494 0.73015437]] spacegroup = 43 cell = [[12.7287, 0, 0], [0, 16.7032, 0], [0, 0, 2.3656]] ========================================= Step Time Energy fmax BFGS: 0 16:54:44 -535.532903 30.958620 BFGS: 1 16:54:45 -575.804296 17.549487 BFGS: 2 16:54:45 -592.038184 16.216440 BFGS: 3 16:54:46 -601.627402 12.638168 BFGS: 4 16:54:46 -606.835200 8.908228 BFGS: 5 16:54:47 -609.770697 8.270775 BFGS: 6 16:54:48 -611.980779 8.818925 BFGS: 7 16:54:49 -613.735009 9.115589 BFGS: 8 16:54:51 -615.285287 9.377425 BFGS: 9 16:54:53 -616.729168 9.613029 BFGS: 10 16:54:55 -618.114642 9.803634 BFGS: 11 16:54:57 -619.473110 9.979899 BFGS: 12 16:54:58 -620.820783 10.148984 BFGS: 13 16:54:59 -622.167721 10.312539 BFGS: 14 16:55:00 -623.514957 10.483224 BFGS: 15 16:55:01 -624.865527 10.649285 BFGS: 16 16:55:01 -626.222246 10.811040 BFGS: 17 16:55:02 -627.585837 10.972681 BFGS: 18 16:55:04 -628.959115 11.134685 BFGS: 19 16:55:06 -630.345387 11.298849 BFGS: 20 16:55:07 -631.751613 11.464768 BFGS: 21 16:55:07 -633.182102 11.632021 BFGS: 22 16:55:08 -634.641033 11.818128 BFGS: 23 16:55:09 -636.136124 11.994223 BFGS: 24 16:55:09 -637.676227 12.176660 BFGS: 25 16:55:10 -639.274298 12.367336 BFGS: 26 16:55:10 -640.947289 12.568643 BFGS: 27 16:55:10 -642.717399 12.783491 BFGS: 28 16:55:11 -644.613166 13.015237 BFGS: 29 16:55:12 -646.669842 13.267431 BFGS: 30 16:55:13 -648.928300 13.543327 BFGS: 31 16:55:13 -651.432420 13.845328 BFGS: 32 16:55:13 -654.227171 14.176047 BFGS: 33 16:55:13 -657.358383 14.535718 BFGS: 34 16:55:14 -660.878722 14.922318 BFGS: 35 16:55:14 -664.850389 15.336778 BFGS: 36 16:55:15 -669.348979 15.783197 BFGS: 37 16:55:15 -674.450848 16.256385 BFGS: 38 16:55:16 -680.231828 16.746922 BFGS: 39 16:55:16 -686.736715 17.233672 BFGS: 40 16:55:17 -693.943820 17.671982 BFGS: 41 16:55:17 -701.699840 17.979197 BFGS: 42 16:55:19 -709.857624 18.015001 BFGS: 43 16:55:20 -717.288976 17.688719 BFGS: 44 16:55:21 -723.022638 17.174246 BFGS: 45 16:55:21 -727.626588 16.701008 BFGS: 46 16:55:22 -731.674713 16.727901 BFGS: 47 16:55:22 -735.547060 16.756807 BFGS: 48 16:55:22 -739.445373 16.785175 BFGS: 49 16:55:22 -743.597761 16.833175 BFGS: 50 16:55:23 -748.001511 16.879878 BFGS: 51 16:55:23 -752.586793 16.903842 BFGS: 52 16:55:24 -757.255932 16.858102 BFGS: 53 16:55:25 -761.756321 16.700206 BFGS: 54 16:55:26 -765.532297 16.408582 BFGS: 55 16:55:27 -768.499933 16.081405 BFGS: 56 16:55:28 -770.767809 15.811544 BFGS: 57 16:55:29 -772.581242 15.615043 BFGS: 58 16:55:30 -774.175306 15.468636 BFGS: 59 16:55:31 -775.653908 15.355851 BFGS: 60 16:55:32 -777.068292 15.273129 BFGS: 61 16:55:33 -778.446366 15.252731 BFGS: 62 16:55:34 -779.804894 15.240015 BFGS: 63 16:55:35 -781.154937 15.221311 BFGS: 64 16:55:35 -782.501558 15.204003 BFGS: 65 16:55:35 -783.849275 15.185446 BFGS: 66 16:55:36 -785.201034 15.170568 BFGS: 67 16:55:37 -786.565721 15.161005 BFGS: 68 16:55:38 -787.953165 15.154690 BFGS: 69 16:55:39 -789.368162 15.151072 BFGS: 70 16:55:39 -790.814222 15.151343 BFGS: 71 16:55:40 -792.294837 15.154607 BFGS: 72 16:55:41 -793.812677 15.161310 BFGS: 73 16:55:42 -795.368739 15.168868 BFGS: 74 16:55:43 -796.964342 15.205129 BFGS: 75 16:55:43 -798.602341 15.275583 BFGS: 76 16:55:44 -800.262869 15.351658 BFGS: 77 16:55:45 -801.934585 15.429477 BFGS: 78 16:55:45 -803.618228 15.509970 BFGS: 79 16:55:46 -805.314529 15.592779 BFGS: 80 16:55:47 -807.024170 15.677772 BFGS: 81 16:55:48 -808.747766 15.764855 BFGS: 82 16:55:48 -810.486192 15.860870 BFGS: 83 16:55:49 -812.239428 15.952129 BFGS: 84 16:55:50 -814.008308 16.045430 BFGS: 85 16:55:51 -815.793500 16.147471 BFGS: 86 16:55:52 -817.593333 16.243529 BFGS: 87 16:55:52 -819.410380 16.348432 BFGS: 88 16:55:53 -821.248628 16.448211 BFGS: 89 16:55:53 -823.105263 16.550331 BFGS: 90 16:55:54 -824.980679 16.654494 BFGS: 91 16:55:54 -826.875717 16.764170 BFGS: 92 16:55:55 -828.792385 16.874367 BFGS: 93 16:55:55 -830.729236 16.984366 BFGS: 94 16:55:56 -832.687148 17.096297 BFGS: 95 16:55:57 -834.666926 17.211126 BFGS: 96 16:55:57 -836.670138 17.326451 BFGS: 97 16:55:58 -838.696833 17.448176 BFGS: 98 16:55:58 -840.748562 17.577353 BFGS: 99 16:55:59 -842.825506 17.697406 BFGS: 100 16:56:00 -844.927516 17.819066 BFGS: 101 16:56:01 -847.055437 17.942081 BFGS: 102 16:56:01 -849.210686 18.069988 BFGS: 103 16:56:02 -851.395053 18.195598 BFGS: 104 16:56:02 -853.608586 18.328543 BFGS: 105 16:56:02 -855.850192 18.461534 BFGS: 106 16:56:02 -858.123286 18.589749 BFGS: 107 16:56:02 -860.430651 18.718039 BFGS: 108 16:56:02 -862.774059 18.846201 BFGS: 109 16:56:02 -865.155566 18.973958 BFGS: 110 16:56:02 -867.577566 19.100977 BFGS: 111 16:56:02 -870.042862 19.226876 BFGS: 112 16:56:02 -872.554762 19.351221 BFGS: 113 16:56:03 -875.117218 19.473530 BFGS: 114 16:56:03 -877.735613 19.595476 BFGS: 115 16:56:03 -880.417318 19.711733 BFGS: 116 16:56:03 -883.167324 19.824255 BFGS: 117 16:56:03 -885.994698 19.932355 BFGS: 118 16:56:03 -888.870513 20.033865 BFGS: 119 16:56:03 -891.798687 20.130000 BFGS: 120 16:56:03 -894.786637 20.223183 BFGS: 121 16:56:03 -897.847762 20.300520 BFGS: 122 16:56:03 -900.995677 20.368384 BFGS: 123 16:56:03 -904.250852 20.426021 BFGS: 124 16:56:03 -907.639844 20.487876 BFGS: 125 16:56:03 -911.195548 20.523959 BFGS: 126 16:56:04 -914.940390 20.554327 BFGS: 127 16:56:04 -918.899401 20.857233 BFGS: 128 16:56:04 -923.089260 21.161286 BFGS: 129 16:56:04 -927.508734 21.442138 BFGS: 130 16:56:04 -932.139764 21.687843 BFGS: 131 16:56:04 -936.923563 21.864178 BFGS: 132 16:56:04 -941.725384 21.938951 BFGS: 133 16:56:04 -946.524170 21.866672 BFGS: 134 16:56:04 -951.190255 21.630266 BFGS: 135 16:56:04 -954.891921 21.390506 BFGS: 136 16:56:04 -957.880080 21.225058 BFGS: 137 16:56:04 -960.554521 21.116066 BFGS: 138 16:56:04 -963.082136 21.044409 BFGS: 139 16:56:04 -965.541451 20.994282 BFGS: 140 16:56:04 -967.974477 20.985811 BFGS: 141 16:56:05 -970.404683 20.973921 BFGS: 142 16:56:05 -972.849206 20.973427 BFGS: 143 16:56:05 -975.316822 20.993221 BFGS: 144 16:56:05 -977.804946 21.008634 BFGS: 145 16:56:05 -980.314094 21.030260 BFGS: 146 16:56:05 -982.839117 21.057625 BFGS: 147 16:56:05 -985.391657 21.091769 BFGS: 148 16:56:05 -987.985018 21.127274 BFGS: 149 16:56:05 -990.626158 21.168987 BFGS: 150 16:56:05 -993.318400 21.217371 BFGS: 151 16:56:05 -996.013220 21.271375 BFGS: 152 16:56:05 -998.657565 21.329045 BFGS: 153 16:56:06 -1001.250037 21.392232 BFGS: 154 16:56:06 -1003.793911 21.467500 BFGS: 155 16:56:06 -1006.295123 21.534462 BFGS: 156 16:56:06 -1008.750581 21.604521 BFGS: 157 16:56:06 -1011.162927 21.677429 BFGS: 158 16:56:07 -1013.537020 21.751969 BFGS: 159 16:56:08 -1015.875054 21.828214 BFGS: 160 16:56:08 -1018.179199 21.911718 BFGS: 161 16:56:09 -1020.453486 21.990673 BFGS: 162 16:56:09 -1022.698578 22.069434 BFGS: 163 16:56:09 -1024.914006 22.148623 BFGS: 164 16:56:10 -1027.103606 22.227728 BFGS: 165 16:56:11 -1029.267384 22.310653 BFGS: 166 16:56:11 -1031.413027 22.387482 BFGS: 167 16:56:12 -1033.549814 22.473534 BFGS: 168 16:56:13 -1035.683491 22.551295 BFGS: 169 16:56:14 -1037.810800 22.632141 BFGS: 170 16:56:15 -1039.928157 22.705516 BFGS: 171 16:56:16 -1042.050403 22.773332 BFGS: 172 16:56:16 -1044.163901 22.840488 BFGS: 173 16:56:17 -1046.281041 22.902711 BFGS: 174 16:56:17 -1048.395158 22.966731 BFGS: 175 16:56:17 -1050.514329 23.022267 BFGS: 176 16:56:18 -1052.635454 23.074728 BFGS: 177 16:56:18 -1054.764009 23.125075 BFGS: 178 16:56:19 -1056.902386 23.172272 BFGS: 179 16:56:20 -1059.048190 23.213793 BFGS: 180 16:56:20 -1061.208837 23.251067 BFGS: 181 16:56:21 -1063.384933 23.288488 BFGS: 182 16:56:22 -1065.583109 23.319630 BFGS: 183 16:56:22 -1067.804649 23.348581 BFGS: 184 16:56:23 -1070.055212 23.377197 BFGS: 185 16:56:24 -1072.336902 23.404873 BFGS: 186 16:56:25 -1074.656320 23.430968 BFGS: 187 16:56:25 -1077.013742 23.458293 BFGS: 188 16:56:26 -1079.378047 23.488867 BFGS: 189 16:56:27 -1081.743886 23.520448 BFGS: 190 16:56:27 -1084.133432 23.557069 BFGS: 191 16:56:28 -1086.569354 23.592566 BFGS: 192 16:56:29 -1089.081371 23.631450 BFGS: 193 16:56:29 -1091.702591 23.677832 BFGS: 194 16:56:30 -1094.476461 23.730275 BFGS: 195 16:56:30 -1097.443814 23.797769 BFGS: 196 16:56:31 -1100.658894 23.883481 BFGS: 197 16:56:31 -1104.156437 23.982481 BFGS: 198 16:56:31 -1107.986191 24.099331 BFGS: 199 16:56:31 -1112.194687 24.239656 BFGS: 200 16:56:32 -1116.851392 24.402520 BFGS: 201 16:56:32 -1122.042170 24.593546 BFGS: 202 16:56:32 -1127.869265 24.818689 BFGS: 203 16:56:32 -1134.435239 25.057908 BFGS: 204 16:56:32 -1141.520607 25.292876 BFGS: 205 16:56:32 -1149.064474 25.510363 BFGS: 206 16:56:32 -1156.880503 25.675196 BFGS: 207 16:56:33 -1164.557842 25.727751 BFGS: 208 16:56:33 -1171.138804 25.668426 BFGS: 209 16:56:33 -1176.311756 25.532525 BFGS: 210 16:56:33 -1180.415298 25.398911 BFGS: 211 16:56:33 -1183.870813 25.259011 BFGS: 212 16:56:34 -1186.865669 25.133746 BFGS: 213 16:56:34 -1189.551992 25.014426 BFGS: 214 16:56:34 -1191.954904 24.922907 BFGS: 215 16:56:34 -1194.173302 24.823430 BFGS: 216 16:56:35 -1196.157320 24.773392 BFGS: 217 16:56:35 -1198.053620 24.682568 BFGS: 218 16:56:36 -1199.730623 24.674293 BFGS: 219 16:56:36 -1201.360491 24.602828 BFGS: 220 16:56:37 -1202.834101 24.602533 BFGS: 221 16:56:37 -1204.233040 24.574202 BFGS: 222 16:56:38 -1205.532148 24.571023 BFGS: 223 16:56:38 -1206.759493 24.566981 BFGS: 224 16:56:39 -1207.913797 24.576227 BFGS: 225 16:56:39 -1209.007300 24.587825 BFGS: 226 16:56:40 -1210.045010 24.607211 BFGS: 227 16:56:40 -1211.034917 24.630020 BFGS: 228 16:56:40 -1211.981257 24.658009 BFGS: 229 16:56:40 -1212.890473 24.689592 BFGS: 230 16:56:40 -1213.764332 24.723567 BFGS: 231 16:56:40 -1214.607491 24.870912 BFGS: 232 16:56:40 -1215.424966 25.118188 BFGS: 233 16:56:40 -1216.220409 25.353997 BFGS: 234 16:56:40 -1216.996418 25.571356 BFGS: 235 16:56:41 -1217.755918 25.781688 BFGS: 236 16:56:41 -1218.500377 25.976956 BFGS: 237 16:56:41 -1219.232787 26.168876 BFGS: 238 16:56:41 -1219.954342 26.350303 BFGS: 239 16:56:41 -1220.666981 26.523761 BFGS: 240 16:56:42 -1221.371170 26.693099 BFGS: 241 16:56:42 -1222.067324 26.855346 BFGS: 242 16:56:43 -1222.758257 27.013040 BFGS: 243 16:56:43 -1223.443420 27.164296 BFGS: 244 16:56:43 -1224.124432 27.313310 BFGS: 245 16:56:44 -1224.803678 27.458446 BFGS: 246 16:56:44 -1225.481527 27.600081 BFGS: 247 16:56:44 -1226.157316 27.738539 BFGS: 248 16:56:45 -1226.832195 27.875767 BFGS: 249 16:56:45 -1227.506038 28.009590 BFGS: 250 16:56:45 -1228.179029 28.143042 BFGS: 251 16:56:46 -1228.851079 28.273908 BFGS: 252 16:56:46 -1229.522476 28.405366 BFGS: 253 16:56:46 -1230.193506 28.532016 BFGS: 254 16:56:47 -1230.864793 28.661795 BFGS: 255 16:56:47 -1231.535844 28.788076 BFGS: 256 16:56:47 -1232.210720 28.921475 BFGS: 257 16:56:48 -1232.888352 29.048525 BFGS: 258 16:56:48 -1233.565875 29.178784 BFGS: 259 16:56:49 -1234.242877 29.302567 BFGS: 260 16:56:49 -1234.920453 29.433741 BFGS: 261 16:56:49 -1235.600609 29.560081 BFGS: 262 16:56:50 -1236.280965 29.711919 BFGS: 263 16:56:50 -1236.961936 29.815841 BFGS: 264 16:56:51 -1237.642064 29.889034 BFGS: 265 16:56:51 -1238.322163 29.967390 BFGS: 266 16:56:52 -1239.002354 30.049179 BFGS: 267 16:56:52 -1239.682401 30.132279 BFGS: 268 16:56:52 -1240.364890 30.200378 BFGS: 269 16:56:52 -1241.049588 30.263426 BFGS: 270 16:56:53 -1241.739322 30.309151 BFGS: 271 16:56:53 -1242.439134 30.334315 BFGS: 272 16:56:54 -1243.156903 30.326570 BFGS: 273 16:56:54 -1243.907413 30.264923 BFGS: 274 16:56:55 -1244.717980 30.114344 BFGS: 275 16:56:55 -1245.651651 29.849613 BFGS: 276 16:56:56 -1246.744612 29.651334 BFGS: 277 16:56:56 -1247.979477 29.480246 BFGS: 278 16:56:57 -1249.316311 29.377200 BFGS: 279 16:56:57 -1250.741936 29.328900 BFGS: 280 16:56:58 -1252.233494 29.333371 BFGS: 281 16:56:58 -1253.780429 29.381441 BFGS: 282 16:56:59 -1255.369975 29.467828 BFGS: 283 16:56:59 -1256.979762 29.585031 BFGS: 284 16:56:59 -1258.589282 29.726032 BFGS: 285 16:56:59 -1260.201480 29.886470 BFGS: 286 16:57:00 -1261.818322 30.062821 BFGS: 287 16:57:00 -1263.435114 30.251242 BFGS: 288 16:57:00 -1265.058488 30.445357 BFGS: 289 16:57:00 -1266.682829 30.652334 BFGS: 290 16:57:01 -1268.313027 30.866663 BFGS: 291 16:57:01 -1269.947567 31.086342 BFGS: 292 16:57:02 -1271.585086 31.309824 BFGS: 293 16:57:02 -1273.224552 31.535750 BFGS: 294 16:57:02 -1274.866334 31.762777 BFGS: 295 16:57:03 -1276.507540 31.990236 BFGS: 296 16:57:03 -1278.149188 32.230051 BFGS: 297 16:57:03 -1279.774558 32.451622 BFGS: 298 16:57:04 -1281.401368 32.671905 BFGS: 299 16:57:04 -1283.013681 32.886951 BFGS: 300 16:57:04 -1284.621321 33.098921 BFGS: 301 16:57:04 -1286.228122 33.308498 BFGS: 302 16:57:05 -1287.832231 33.513660 BFGS: 303 16:57:05 -1289.415487 33.709609 BFGS: 304 16:57:05 -1290.989330 33.900845 BFGS: 305 16:57:06 -1292.561877 34.090262 BFGS: 306 16:57:06 -1294.130342 34.272384 BFGS: 307 16:57:07 -1295.693764 34.454212 BFGS: 308 16:57:07 -1297.231964 34.620007 BFGS: 309 16:57:08 -1298.766715 34.784268 BFGS: 310 16:57:08 -1300.288894 34.938134 BFGS: 311 16:57:09 -1301.805425 35.084954 BFGS: 312 16:57:09 -1303.314729 35.226212 BFGS: 313 16:57:10 -1304.816121 35.355590 BFGS: 314 16:57:11 -1306.309774 35.482909 BFGS: 315 16:57:11 -1307.793215 35.601025 BFGS: 316 16:57:11 -1309.251617 35.707636 BFGS: 317 16:57:12 -1310.693412 35.802449 BFGS: 318 16:57:13 -1312.106853 35.886010 BFGS: 319 16:57:13 -1313.516329 35.961976 BFGS: 320 16:57:13 -1314.918749 36.032082 BFGS: 321 16:57:14 -1316.312846 36.093176 BFGS: 322 16:57:14 -1317.696129 36.140382 BFGS: 323 16:57:15 -1319.057913 36.180934 BFGS: 324 16:57:15 -1320.409349 36.212435 BFGS: 325 16:57:15 -1321.748855 36.233925 BFGS: 326 16:57:16 -1323.074778 36.244859 BFGS: 327 16:57:16 -1324.385427 36.244497 BFGS: 328 16:57:17 -1325.679077 36.232389 BFGS: 329 16:57:17 -1326.953918 36.207902 BFGS: 330 16:57:17 -1328.208013 36.170601 BFGS: 331 16:57:18 -1329.439453 36.129145 BFGS: 332 16:57:18 -1330.625568 36.057569 BFGS: 333 16:57:19 -1331.785568 35.972137 BFGS: 334 16:57:19 -1332.923861 35.876661 BFGS: 335 16:57:20 -1334.046902 35.770400 BFGS: 336 16:57:20 -1335.168633 35.659967 BFGS: 337 16:57:20 -1336.342225 35.555157 BFGS: 338 16:57:20 -1337.543341 35.455806 BFGS: 339 16:57:20 -1338.772192 35.342066 BFGS: 340 16:57:20 -1340.054577 35.242651 BFGS: 341 16:57:20 -1341.364727 35.124060 BFGS: 342 16:57:21 -1342.749451 35.028523 BFGS: 343 16:57:21 -1344.194693 34.901660 BFGS: 344 16:57:21 -1345.814968 34.868060 BFGS: 345 16:57:21 -1347.538341 34.972335 BFGS: 346 16:57:22 -1349.338919 34.888031 BFGS: 347 16:57:22 -1351.295403 34.815639 BFGS: 348 16:57:23 -1353.397956 34.735637 BFGS: 349 16:57:23 -1355.651145 34.646237 BFGS: 350 16:57:23 -1357.984149 34.547520 BFGS: 351 16:57:24 -1360.270411 34.451032 BFGS: 352 16:57:24 -1362.540913 34.345788 BFGS: 353 16:57:25 -1364.781889 34.240689 BFGS: 354 16:57:25 -1367.032762 34.121257 BFGS: 355 16:57:25 -1369.309597 33.983801 BFGS: 356 16:57:26 -1371.645645 33.819564 BFGS: 357 16:57:26 -1374.026885 33.634482 BFGS: 358 16:57:26 -1376.454186 33.429312 BFGS: 359 16:57:26 -1378.925973 33.205369 BFGS: 360 16:57:27 -1381.475864 32.949073 BFGS: 361 16:57:27 -1384.083638 32.671097 BFGS: 362 16:57:28 -1386.719431 32.381559 BFGS: 363 16:57:28 -1389.522997 32.020454 BFGS: 364 16:57:28 -1392.384155 31.640751 BFGS: 365 16:57:29 -1395.206698 31.279011 BFGS: 366 16:57:29 -1397.958935 30.937758 BFGS: 367 16:57:29 -1400.678907 30.597308 BFGS: 368 16:57:30 -1403.304687 30.281389 BFGS: 369 16:57:30 -1405.825451 29.991470 BFGS: 370 16:57:30 -1408.240763 29.725402 BFGS: 371 16:57:31 -1410.555947 29.479973 BFGS: 372 16:57:31 -1412.779704 29.251362 BFGS: 373 16:57:32 -1414.922512 29.035748 BFGS: 374 16:57:32 -1416.997811 28.829036 BFGS: 375 16:57:33 -1418.986319 28.629071 BFGS: 376 16:57:33 -1421.081534 28.346705 BFGS: 377 16:57:33 -1423.440295 27.915768 BFGS: 378 16:57:34 -1426.176540 27.301674 BFGS: 379 16:57:34 -1429.365240 26.482174 BFGS: 380 16:57:35 -1433.066492 25.426707 BFGS: 381 16:57:35 -1436.817605 24.225152 BFGS: 382 16:57:35 -1439.756695 23.183877 BFGS: 383 16:57:36 -1442.216254 22.292479 BFGS: 384 16:57:36 -1444.358150 21.524014 BFGS: 385 16:57:36 -1446.334241 20.849311 BFGS: 386 16:57:37 -1448.208255 20.556284 BFGS: 387 16:57:37 -1449.996098 20.368906 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BFGS: 673 16:59:26 -2054.105424 9.635877 BFGS: 674 16:59:27 -2054.863174 9.341547 BFGS: 675 16:59:27 -2055.561514 9.048256 BFGS: 676 16:59:27 -2056.200481 8.755629 BFGS: 677 16:59:28 -2056.779971 8.468582 BFGS: 678 16:59:28 -2057.301272 8.179446 BFGS: 679 16:59:29 -2057.765638 7.887259 BFGS: 680 16:59:29 -2058.175667 7.600423 BFGS: 681 16:59:29 -2058.532726 7.313653 BFGS: 682 16:59:30 -2058.840488 7.056750 BFGS: 683 16:59:30 -2059.103903 7.200226 BFGS: 684 16:59:30 -2059.327190 7.347156 BFGS: 685 16:59:31 -2059.516637 7.501068 BFGS: 686 16:59:31 -2059.680513 7.646160 BFGS: 687 16:59:31 -2059.823595 7.800473 BFGS: 688 16:59:32 -2059.950472 7.943493 BFGS: 689 16:59:32 -2060.066524 8.092613 BFGS: 690 16:59:32 -2060.173065 8.207133 BFGS: 691 16:59:33 -2060.276675 8.338329 BFGS: 692 16:59:33 -2060.381137 8.323972 BFGS: 693 16:59:33 -2060.471955 8.371855 BFGS: 694 16:59:34 -2060.543290 8.031329 BFGS: 695 16:59:34 -2060.608279 7.845624 BFGS: 696 16:59:34 -2060.634466 7.477947 BFGS: 697 16:59:35 -2060.684415 6.867849 BFGS: 698 16:59:35 -2060.735400 6.463569 BFGS: 699 16:59:35 -2060.847597 6.003459 BFGS: 700 16:59:36 -2061.051056 5.839676 BFGS: 701 16:59:36 -2061.400407 6.074904 BFGS: 702 16:59:36 -2061.852193 5.833958 BFGS: 703 16:59:37 -2062.197965 5.363484 BFGS: 704 16:59:37 -2062.499416 4.774798 BFGS: 705 16:59:37 -2062.773416 4.479405 BFGS: 706 16:59:38 -2062.960999 4.479754 BFGS: 707 16:59:38 -2063.043826 4.430375 BFGS: 708 16:59:38 -2063.051653 4.384332 BFGS: 709 16:59:39 -2063.055866 4.333081 BFGS: 710 16:59:39 -2063.057070 4.321533 BFGS: 711 16:59:39 -2063.058786 4.313142 BFGS: 712 16:59:40 -2063.060018 4.315709 BFGS: 713 16:59:40 -2063.066217 4.336672 BFGS: 714 16:59:40 -2063.079083 4.376276 BFGS: 715 16:59:41 -2063.115435 4.462785 BFGS: 716 16:59:41 -2063.206731 4.616576 BFGS: 717 16:59:41 -2063.423271 4.855861 BFGS: 718 16:59:42 -2063.689985 5.029349 BFGS: 719 16:59:42 -2064.008205 5.152486 BFGS: 720 16:59:42 -2064.353400 5.240236 BFGS: 721 16:59:43 -2064.707746 5.295556 BFGS: 722 16:59:43 -2065.076233 5.340600 BFGS: 723 16:59:44 -2065.453705 5.364597 BFGS: 724 16:59:44 -2065.839250 5.382293 BFGS: 725 16:59:44 -2066.237053 5.392540 BFGS: 726 16:59:45 -2066.646404 5.398385 BFGS: 727 16:59:45 -2067.067378 5.402070 BFGS: 728 16:59:45 -2067.500293 5.405236 BFGS: 729 16:59:45 -2067.945588 5.408789 BFGS: 730 16:59:46 -2068.401375 5.417425 BFGS: 731 16:59:46 -2068.869819 5.427566 BFGS: 732 16:59:46 -2069.368605 5.442120 BFGS: 733 16:59:47 -2069.907836 5.446228 BFGS: 734 16:59:47 -2070.484727 5.440082 BFGS: 735 16:59:47 -2071.092673 5.428389 BFGS: 736 16:59:47 -2071.730198 5.411865 BFGS: 737 16:59:48 -2072.410222 5.390681 BFGS: 738 16:59:48 -2073.130771 5.459216 BFGS: 739 16:59:48 -2073.902839 5.552638 BFGS: 740 16:59:49 -2074.731280 5.652465 BFGS: 741 16:59:49 -2075.620610 5.760784 BFGS: 742 16:59:49 -2076.570368 5.883588 BFGS: 743 16:59:49 -2077.587191 5.999418 BFGS: 744 16:59:50 -2078.667388 6.123538 BFGS: 745 16:59:50 -2079.817837 6.247038 BFGS: 746 16:59:50 -2081.034952 6.371077 BFGS: 747 16:59:51 -2082.315963 6.480057 BFGS: 748 16:59:51 -2083.648374 6.573473 BFGS: 749 16:59:51 -2085.018575 6.641789 BFGS: 750 16:59:52 -2086.407796 6.673698 BFGS: 751 16:59:52 -2087.650991 6.613452 BFGS: 752 16:59:53 -2089.046228 6.599738 BFGS: 753 16:59:53 -2090.159091 6.448219 BFGS: 754 16:59:54 -2091.372734 6.292944 BFGS: 755 16:59:54 -2092.392692 6.063287 BFGS: 756 16:59:54 -2093.409815 5.804091 BFGS: 757 16:59:55 -2094.290571 5.492356 BFGS: 758 16:59:55 -2095.146098 5.348779 BFGS: 759 16:59:55 -2095.880623 5.224463 BFGS: 760 16:59:56 -2096.588808 5.052960 BFGS: 761 16:59:56 -2097.186119 4.860143 BFGS: 762 16:59:56 -2097.757941 4.613817 BFGS: 763 16:59:57 -2098.237992 4.326722 BFGS: 764 16:59:57 -2098.691230 3.985253 BFGS: 765 16:59:57 -2099.050494 3.601256 BFGS: 766 16:59:58 -2099.398747 3.117507 BFGS: 767 16:59:58 -2099.637942 2.831754 BFGS: 768 16:59:59 -2099.868995 1.905194 BFGS: 769 16:59:59 -2099.993192 1.700934 BFGS: 770 17:00:00 -2100.068580 1.016416 BFGS: 771 17:00:00 -2100.114507 0.672622 BFGS: 772 17:00:01 -2100.155943 0.298089 BFGS: 773 17:00:01 -2100.163163 0.280293 BFGS: 774 17:00:01 -2100.166809 0.200223 BFGS: 775 17:00:01 -2100.169655 0.105262 BFGS: 776 17:00:01 -2100.170906 0.064669 BFGS: 777 17:00:02 -2100.171160 0.024815 BFGS: 778 17:00:02 -2100.171212 0.014146 BFGS: 779 17:00:02 -2100.171235 0.008027 BFGS: 780 17:00:02 -2100.171243 0.003503 BFGS: 781 17:00:03 -2100.171243 0.001218 BFGS: 782 17:00:03 -2100.171243 0.000325 BFGS: 783 17:00:03 -2100.171243 0.000099 BFGS: 784 17:00:03 -2100.171243 0.000037 BFGS: 785 17:00:04 -2100.171243 0.000014 BFGS: 786 17:00:04 -2100.171243 0.000003 BFGS: 787 17:00:04 -2100.171243 0.000001 BFGS: 788 17:00:04 -2100.171243 0.000000 BFGS: 789 17:00:05 -2100.171243 0.000000 BFGS: 790 17:00:05 -2100.171243 0.000000 BFGS: 791 17:00:05 -2100.171243 0.000000 BFGS: 792 17:00:05 -2100.171243 0.000000 Minimization converged after 792 steps. Maximum force component: 7.299686113356063e-09 eV/Angstrom Maximum stress component: 7.375688655977387e-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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.96444854e-32 0.00000000e+00 3.27962321e-01] [2.50000000e-01 2.50000000e-01 5.77962321e-01] [8.12742437e-32 5.00000000e-01 8.27962321e-01] [2.50000000e-01 7.50000000e-01 7.79623210e-02] [5.00000000e-01 0.00000000e+00 8.27962321e-01] [7.50000000e-01 2.50000000e-01 7.79623210e-02] [5.00000000e-01 5.00000000e-01 3.27962321e-01] [7.50000000e-01 7.50000000e-01 5.77962321e-01] [6.09057556e-01 1.37642229e-02 3.09173324e-01] [3.90942444e-01 9.86235777e-01 3.09173324e-01] [8.59057556e-01 2.36235777e-01 5.59173324e-01] [6.40942444e-01 2.63764223e-01 5.59173324e-01] [6.09057556e-01 5.13764223e-01 8.09173324e-01] [3.90942444e-01 4.86235777e-01 8.09173324e-01] [8.59057556e-01 7.36235777e-01 5.91733236e-02] [6.40942444e-01 7.63764223e-01 5.91733236e-02] [1.09057556e-01 1.37642229e-02 8.09173324e-01] [8.90942444e-01 9.86235777e-01 8.09173324e-01] [3.59057556e-01 2.36235777e-01 5.91733236e-02] [1.40942444e-01 2.63764223e-01 5.91733236e-02] [1.09057556e-01 5.13764223e-01 3.09173324e-01] [8.90942444e-01 4.86235777e-01 3.09173324e-01] [3.59057556e-01 7.36235777e-01 5.59173324e-01] [1.40942444e-01 7.63764223e-01 5.59173324e-01] [5.43910242e-01 2.26351694e-01 5.87515234e-02] [4.56089758e-01 7.73648306e-01 5.87515234e-02] [7.93910242e-01 2.36483061e-02 3.08751523e-01] [7.06089758e-01 4.76351694e-01 3.08751523e-01] [5.43910242e-01 7.26351694e-01 5.58751523e-01] [4.56089758e-01 2.73648306e-01 5.58751523e-01] [7.93910242e-01 5.23648306e-01 8.08751523e-01] [7.06089758e-01 9.76351694e-01 8.08751523e-01] [4.39102424e-02 2.26351694e-01 5.58751523e-01] [9.56089758e-01 7.73648306e-01 5.58751523e-01] [2.93910242e-01 2.36483061e-02 8.08751523e-01] [2.06089758e-01 4.76351694e-01 8.08751523e-01] [4.39102424e-02 7.26351694e-01 5.87515234e-02] [9.56089758e-01 2.73648306e-01 5.87515234e-02] [2.93910242e-01 5.23648306e-01 3.08751523e-01] [2.06089758e-01 9.76351694e-01 3.08751523e-01] [6.87301340e-01 1.23162639e-01 7.75214648e-01] [3.12698660e-01 8.76837361e-01 7.75214648e-01] [9.37301340e-01 1.26837361e-01 2.52146484e-02] [5.62698660e-01 3.73162639e-01 2.52146484e-02] [6.87301340e-01 6.23162639e-01 2.75214648e-01] [3.12698660e-01 3.76837361e-01 2.75214648e-01] [9.37301340e-01 6.26837361e-01 5.25214648e-01] [5.62698660e-01 8.73162639e-01 5.25214648e-01] [1.87301340e-01 1.23162639e-01 2.75214648e-01] [8.12698660e-01 8.76837361e-01 2.75214648e-01] [4.37301340e-01 1.26837361e-01 5.25214648e-01] [6.26986597e-02 3.73162639e-01 5.25214648e-01] [1.87301340e-01 6.23162639e-01 7.75214648e-01] [8.12698660e-01 3.76837361e-01 7.75214648e-01] [4.37301340e-01 6.26837361e-01 2.52146484e-02] [6.26986597e-02 8.73162639e-01 2.52146484e-02]] cellpar = Cell([7.423475522271209, 11.265683120766232, 1.9988405960875983]) forces = [[-4.68487170e-29 0.00000000e+00 6.34331989e-09] [-4.68487170e-29 0.00000000e+00 6.34331989e-09] [ 0.00000000e+00 1.77741140e-29 6.34331989e-09] [ 0.00000000e+00 0.00000000e+00 6.34331989e-09] [-1.17121792e-29 0.00000000e+00 6.34331989e-09] [ 0.00000000e+00 0.00000000e+00 6.34331989e-09] [ 0.00000000e+00 -3.55482279e-29 6.34331989e-09] [ 0.00000000e+00 -7.10964559e-29 6.34331989e-09] [-7.98803278e-10 3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 -3.10967825e-09 2.50659070e-09] [-7.98803278e-10 -3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 3.10967825e-09 2.50659070e-09] [-7.98803278e-10 3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 -3.10967825e-09 2.50659070e-09] [-7.98803278e-10 -3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 3.10967825e-09 2.50659070e-09] [-7.98803278e-10 3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 -3.10967825e-09 2.50659070e-09] [-7.98803278e-10 -3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 3.10967825e-09 2.50659070e-09] [-7.98803278e-10 3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 -3.10967825e-09 2.50659070e-09] [-7.98803278e-10 -3.10967825e-09 2.50659070e-09] [ 7.98803278e-10 3.10967825e-09 2.50659070e-09] [-2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 3.85332352e-09 -2.06827642e-09] [-2.35183124e-09 3.85332352e-09 -2.06827642e-09] [ 2.35183124e-09 -3.85332352e-09 -2.06827642e-09] [-4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 -7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 7.29968611e-09 -3.60997559e-09] [-4.53096010e-10 7.29968611e-09 -3.60997559e-09] [ 4.53096010e-10 -7.29968611e-09 -3.60997559e-09]] stress = [6.41005849e-10 7.37568866e-10 7.10781834e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -37.50305791825855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0