element(s): ['O', 'P'] AFLOW prototype label: A9B2_oP88_19_18a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7729', '1.083587', '1.6981158', '0.93507947', '0.46754302', '0.89196526', '0.59335491', '0.48093942', '0.69980512', '0.55224153', '0.59103448', '0.63511632', '0.60685157', '0.70421708', '0.69398284', '0.11922186', '0.45733642', '0.78555063', '0.21599147', '0.55679927', '0.73568059', '0.13113948', '0.67933643', '0.76865246', '0.89090267', '0.84619904', '0.003847216', '0.75922394', '0.93395134', '0.026755979', '0.66531413', '0.8736008', '0.9548428', '0.63751748', '0.40288302', '0.014144598', '0.6730905', '0.25295303', '0.0039587483', '0.80214095', '0.28097109', '0.94360373', '0.86031331', '0.57678436', '0.74323895', '0.68560641', '0.72651792', '0.83790317', '0.95509644', '0.7220556', '0.87699216', '0.65797165', '0.47159802', '0.84720224', '0.75990161', '0.60899813', '0.98242589', '0.76213982', '0.45099375', '0.93555499', '0.7932301', '0.75216418', '0.92790703', '0.99681435', '0.58119598', '0.8169475', '0.68087598', '0.59334418', '0.76832623'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.93507947 0.46754302 0.89196526] [0.59335491 0.48093942 0.69980512] [0.55224153 0.59103448 0.63511632] [0.60685157 0.70421708 0.69398284] [0.11922186 0.45733642 0.78555063] [0.21599147 0.55679927 0.73568059] [0.13113948 0.67933643 0.76865246] [0.89090267 0.84619904 0.00384722] [0.75922394 0.93395134 0.02675598] [0.66531413 0.8736008 0.9548428 ] [0.63751748 0.40288302 0.0141446 ] [0.6730905 0.25295303 0.00395875] [0.80214095 0.28097109 0.94360373] [0.86031331 0.57678436 0.74323895] [0.68560641 0.72651792 0.83790317] [0.95509644 0.7220556 0.87699216] [0.65797165 0.47159802 0.84720224] [0.75990161 0.60899813 0.98242589] [0.76213982 0.45099375 0.93555499] [0.7932301 0.75216418 0.92790703] [0.99681435 0.58119598 0.8169475 ] [0.68087598 0.59334418 0.76832623]] spacegroup = 19 cell = [[8.7729, 0, 0], [0, 9.5062, 0], [0, 0, 14.8974]] ========================================= Step Time Energy fmax BFGS: 0 16:02:57 -625.815729 24.455577 BFGS: 1 16:02:57 -662.381211 17.647748 BFGS: 2 16:02:57 -695.014674 12.971367 BFGS: 3 16:02:57 -703.912417 11.980770 BFGS: 4 16:02:57 -711.550196 6.651959 BFGS: 5 16:02:57 -718.084391 4.210613 BFGS: 6 16:02:57 -723.540984 6.172260 BFGS: 7 16:02:58 -728.782154 7.303397 BFGS: 8 16:02:58 -733.930634 8.424943 BFGS: 9 16:02:58 -739.033301 9.011335 BFGS: 10 16:02:58 -743.876144 9.007587 BFGS: 11 16:02:58 -748.486317 8.448302 BFGS: 12 16:02:58 -753.033853 7.989694 BFGS: 13 16:02:58 -758.243861 9.310564 BFGS: 14 16:02:59 -764.038032 10.083384 BFGS: 15 16:02:59 -770.272431 10.850000 BFGS: 16 16:03:00 -775.678985 12.826242 BFGS: 17 16:03:00 -792.015534 11.584802 BFGS: 18 16:03:01 -806.165859 12.012725 BFGS: 19 16:03:01 -824.503199 12.587097 BFGS: 20 16:03:02 -843.090045 13.284073 BFGS: 21 16:03:02 -861.632812 15.394173 BFGS: 22 16:03:03 -877.999444 17.190301 BFGS: 23 16:03:03 -892.662534 18.588472 BFGS: 24 16:03:04 -905.503296 23.001367 BFGS: 25 16:03:04 -916.713247 25.884402 BFGS: 26 16:03:04 -925.241680 24.408100 BFGS: 27 16:03:05 -931.692512 27.093140 BFGS: 28 16:03:05 -938.381651 26.552243 BFGS: 29 16:03:05 -944.636581 25.881607 BFGS: 30 16:03:06 -950.056460 23.667543 BFGS: 31 16:03:06 -955.093533 24.436187 BFGS: 32 16:03:07 -960.018858 22.178766 BFGS: 33 16:03:08 -965.320548 22.277762 BFGS: 34 16:03:08 -971.277672 16.660105 BFGS: 35 16:03:08 -978.235480 17.766230 BFGS: 36 16:03:09 -985.274133 13.227145 BFGS: 37 16:03:10 -991.493954 10.592595 BFGS: 38 16:03:11 -997.237494 9.759376 BFGS: 39 16:03:12 -1002.788796 11.462476 BFGS: 40 16:03:13 -1008.362948 11.433666 BFGS: 41 16:03:14 -1013.615413 12.792327 BFGS: 42 16:03:15 -1018.719844 13.534430 BFGS: 43 16:03:15 -1023.451933 15.060800 BFGS: 44 16:03:16 -1027.539974 15.246255 BFGS: 45 16:03:17 -1031.308941 15.168589 BFGS: 46 16:03:17 -1035.059960 14.984928 BFGS: 47 16:03:18 -1039.695131 12.771325 BFGS: 48 16:03:18 -1043.878692 11.815047 BFGS: 49 16:03:19 -1047.872380 13.351101 BFGS: 50 16:03:19 -1051.832492 14.758855 BFGS: 51 16:03:20 -1056.004426 15.998457 BFGS: 52 16:03:20 -1060.014171 14.977434 BFGS: 53 16:03:21 -1063.894362 16.840440 BFGS: 54 16:03:22 -1067.699475 15.300438 BFGS: 55 16:03:23 -1072.055463 17.186124 BFGS: 56 16:03:24 -1076.484544 16.842646 BFGS: 57 16:03:24 -1081.080770 17.118416 BFGS: 58 16:03:25 -1085.647116 17.411221 BFGS: 59 16:03:25 -1090.141517 21.447672 BFGS: 60 16:03:26 -1094.520415 24.406663 BFGS: 61 16:03:26 -1098.782653 28.070030 BFGS: 62 16:03:27 -1103.581815 28.870217 BFGS: 63 16:03:27 -1109.130705 31.707496 BFGS: 64 16:03:27 -1115.175620 28.809933 BFGS: 65 16:03:28 -1122.584228 29.438138 BFGS: 66 16:03:28 -1130.623958 27.832843 BFGS: 67 16:03:29 -1140.079525 26.856475 BFGS: 68 16:03:29 -1148.773027 26.039578 BFGS: 69 16:03:30 -1159.094101 25.479340 BFGS: 70 16:03:30 -1167.815387 23.219404 BFGS: 71 16:03:31 -1176.997385 20.927898 BFGS: 72 16:03:31 -1186.138265 22.350634 BFGS: 73 16:03:32 -1195.464099 23.735807 BFGS: 74 16:03:32 -1205.068949 23.773687 BFGS: 75 16:03:32 -1214.342209 25.286747 BFGS: 76 16:03:33 -1224.180598 22.839926 BFGS: 77 16:03:34 -1233.233235 23.690005 BFGS: 78 16:03:34 -1242.572425 22.464366 BFGS: 79 16:03:35 -1250.599592 22.137327 BFGS: 80 16:03:35 -1258.862878 24.665649 BFGS: 81 16:03:36 -1266.856048 25.934153 BFGS: 82 16:03:36 -1274.840484 27.080229 BFGS: 83 16:03:36 -1282.886787 27.459932 BFGS: 84 16:03:36 -1290.817441 27.705752 BFGS: 85 16:03:37 -1298.553748 26.358436 BFGS: 86 16:03:37 -1306.075415 25.470532 BFGS: 87 16:03:37 -1313.232696 25.830021 BFGS: 88 16:03:38 -1320.488898 23.826890 BFGS: 89 16:03:38 -1326.065176 25.712934 BFGS: 90 16:03:38 -1332.666209 19.483406 BFGS: 91 16:03:39 -1339.978514 18.856329 BFGS: 92 16:03:39 -1347.622850 17.871287 BFGS: 93 16:03:39 -1353.988572 17.207997 BFGS: 94 16:03:40 -1359.976539 18.572779 BFGS: 95 16:03:40 -1365.313848 15.731868 BFGS: 96 16:03:40 -1370.574334 13.879413 BFGS: 97 16:03:40 -1375.563677 15.120997 BFGS: 98 16:03:41 -1381.192743 14.047325 BFGS: 99 16:03:41 -1386.463266 15.344680 BFGS: 100 16:03:41 -1392.349578 15.997920 BFGS: 101 16:03:42 -1398.177529 16.925691 BFGS: 102 16:03:42 -1404.396233 17.704003 BFGS: 103 16:03:42 -1410.495232 17.633315 BFGS: 104 16:03:42 -1416.972451 18.011114 BFGS: 105 16:03:42 -1424.002429 16.421823 BFGS: 106 16:03:43 -1429.785380 16.558379 BFGS: 107 16:03:43 -1435.718972 18.164643 BFGS: 108 16:03:43 -1440.281043 19.950540 BFGS: 109 16:03:44 -1445.162082 22.315618 BFGS: 110 16:03:44 -1449.455995 23.591278 BFGS: 111 16:03:44 -1453.647538 24.766699 BFGS: 112 16:03:44 -1457.617489 25.136342 BFGS: 113 16:03:44 -1461.176561 24.907716 BFGS: 114 16:03:45 -1464.445964 24.150022 BFGS: 115 16:03:45 -1467.419502 22.652734 BFGS: 116 16:03:45 -1469.920944 20.667426 BFGS: 117 16:03:46 -1472.190193 18.209590 BFGS: 118 16:03:46 -1474.024096 14.884073 BFGS: 119 16:03:47 -1475.518893 11.951261 BFGS: 120 16:03:47 -1476.768048 8.155090 BFGS: 121 16:03:48 -1477.653372 6.327864 BFGS: 122 16:03:48 -1478.382809 5.274201 BFGS: 123 16:03:48 -1478.958426 4.533794 BFGS: 124 16:03:48 -1479.447931 3.769570 BFGS: 125 16:03:49 -1479.929336 3.973717 BFGS: 126 16:03:49 -1480.406737 4.485992 BFGS: 127 16:03:49 -1480.890382 5.037285 BFGS: 128 16:03:50 -1481.389162 5.274157 BFGS: 129 16:03:50 -1481.894190 5.407075 BFGS: 130 16:03:50 -1482.410845 5.334900 BFGS: 131 16:03:50 -1482.938049 5.148333 BFGS: 132 16:03:51 -1483.480550 4.870987 BFGS: 133 16:03:51 -1484.033029 4.555989 BFGS: 134 16:03:51 -1484.598085 4.256703 BFGS: 135 16:03:51 -1485.171333 3.991463 BFGS: 136 16:03:51 -1485.754596 4.297709 BFGS: 137 16:03:52 -1486.346836 4.891396 BFGS: 138 16:03:52 -1486.943056 5.538814 BFGS: 139 16:03:52 -1487.569828 6.133737 BFGS: 140 16:03:52 -1488.226282 6.774888 BFGS: 141 16:03:52 -1488.950017 7.284936 BFGS: 142 16:03:53 -1489.721242 7.988973 BFGS: 143 16:03:53 -1490.522819 6.923853 BFGS: 144 16:03:53 -1491.508570 7.221866 BFGS: 145 16:03:54 -1492.619692 8.032110 BFGS: 146 16:03:54 -1493.478623 12.759011 BFGS: 147 16:03:55 -1495.074513 11.458471 BFGS: 148 16:03:55 -1496.197435 9.509331 BFGS: 149 16:03:55 -1498.911807 8.700868 BFGS: 150 16:03:56 -1501.398982 10.099119 BFGS: 151 16:03:56 -1503.929682 12.259382 BFGS: 152 16:03:56 -1506.985129 15.697223 BFGS: 153 16:03:57 -1510.665790 18.016931 BFGS: 154 16:03:57 -1515.498439 19.203845 BFGS: 155 16:03:57 -1521.358171 19.921458 BFGS: 156 16:03:58 -1529.188158 19.513688 BFGS: 157 16:03:58 -1537.988735 19.763493 BFGS: 158 16:03:59 -1546.146876 19.249575 BFGS: 159 16:03:59 -1552.396065 18.489668 BFGS: 160 16:03:59 -1562.299946 16.961239 BFGS: 161 16:04:00 -1571.769581 17.114431 BFGS: 162 16:04:00 -1580.855377 16.844921 BFGS: 163 16:04:00 -1590.077995 16.518256 BFGS: 164 16:04:01 -1598.882594 19.603608 BFGS: 165 16:04:01 -1606.629232 22.306359 BFGS: 166 16:04:01 -1613.592871 23.619311 BFGS: 167 16:04:01 -1619.868184 22.755281 BFGS: 168 16:04:02 -1625.641654 22.860311 BFGS: 169 16:04:02 -1631.032214 21.311038 BFGS: 170 16:04:03 -1635.720224 20.139205 BFGS: 171 16:04:03 -1639.533151 18.509713 BFGS: 172 16:04:04 -1642.961281 16.784161 BFGS: 173 16:04:04 -1646.058927 14.326825 BFGS: 174 16:04:04 -1648.969527 13.557963 BFGS: 175 16:04:05 -1651.616934 10.864359 BFGS: 176 16:04:05 -1654.021547 10.365269 BFGS: 177 16:04:05 -1656.132346 8.614790 BFGS: 178 16:04:05 -1658.004942 7.754812 BFGS: 179 16:04:05 -1659.665164 7.679591 BFGS: 180 16:04:05 -1661.174748 7.582124 BFGS: 181 16:04:06 -1662.595941 7.507951 BFGS: 182 16:04:06 -1663.956393 7.512265 BFGS: 183 16:04:06 -1665.311312 7.597389 BFGS: 184 16:04:06 -1666.670536 7.762940 BFGS: 185 16:04:06 -1668.067381 8.154383 BFGS: 186 16:04:07 -1669.384318 8.942137 BFGS: 187 16:04:07 -1671.127016 8.070428 BFGS: 188 16:04:07 -1675.452899 7.975038 BFGS: 189 16:04:07 -1679.348318 10.379402 BFGS: 190 16:04:07 -1683.091094 12.672707 BFGS: 191 16:04:07 -1686.545795 14.101563 BFGS: 192 16:04:08 -1689.413754 14.426824 BFGS: 193 16:04:08 -1691.662122 16.045610 BFGS: 194 16:04:08 -1693.551589 17.132961 BFGS: 195 16:04:08 -1695.275481 17.947845 BFGS: 196 16:04:08 -1696.893332 18.706029 BFGS: 197 16:04:09 -1698.432052 19.272023 BFGS: 198 16:04:09 -1699.910876 19.810857 BFGS: 199 16:04:09 -1701.344986 20.102608 BFGS: 200 16:04:10 -1702.741351 20.459770 BFGS: 201 16:04:10 -1704.103601 20.473039 BFGS: 202 16:04:10 -1705.431638 20.675583 BFGS: 203 16:04:11 -1706.728914 20.473559 BFGS: 204 16:04:11 -1707.995297 20.387840 BFGS: 205 16:04:11 -1709.235505 20.062420 BFGS: 206 16:04:11 -1710.447318 19.701478 BFGS: 207 16:04:12 -1711.630651 19.252893 BFGS: 208 16:04:12 -1712.780867 18.730314 BFGS: 209 16:04:12 -1713.897557 18.183837 BFGS: 210 16:04:12 -1714.973959 17.592088 BFGS: 211 16:04:12 -1716.012068 16.990777 BFGS: 212 16:04:12 -1717.005988 16.389412 BFGS: 213 16:04:12 -1717.957098 15.775620 BFGS: 214 16:04:12 -1718.864178 15.192462 BFGS: 215 16:04:13 -1719.728391 14.600449 BFGS: 216 16:04:13 -1720.552225 14.052704 BFGS: 217 16:04:13 -1721.337154 13.505374 BFGS: 218 16:04:13 -1722.087259 13.005536 BFGS: 219 16:04:13 -1722.804383 12.516459 BFGS: 220 16:04:14 -1723.493540 12.068961 BFGS: 221 16:04:14 -1724.156248 11.639236 BFGS: 222 16:04:14 -1724.796275 11.244300 BFGS: 223 16:04:14 -1725.415049 10.870517 BFGS: 224 16:04:14 -1726.015322 10.523930 BFGS: 225 16:04:14 -1726.598081 10.196364 BFGS: 226 16:04:14 -1727.165558 9.895054 BFGS: 227 16:04:15 -1727.717932 9.610332 BFGS: 228 16:04:15 -1728.257037 9.348830 BFGS: 229 16:04:15 -1728.783014 9.100830 BFGS: 230 16:04:15 -1729.297337 8.873192 BFGS: 231 16:04:15 -1729.799177 8.655210 BFGS: 232 16:04:15 -1730.290196 8.455624 BFGS: 233 16:04:16 -1730.769788 8.265054 BFGS: 234 16:04:16 -1731.239286 8.088437 BFGS: 235 16:04:16 -1731.697513 7.920470 BFGS: 236 16:04:16 -1732.145467 7.762593 BFGS: 237 16:04:17 -1732.581802 7.608240 BFGS: 238 16:04:17 -1733.007642 7.464014 BFGS: 239 16:04:17 -1733.421543 7.334660 BFGS: 240 16:04:17 -1733.824616 7.213686 BFGS: 241 16:04:17 -1734.214390 7.099207 BFGS: 242 16:04:18 -1734.593217 6.988564 BFGS: 243 16:04:18 -1734.958240 6.879692 BFGS: 244 16:04:18 -1735.311520 6.768911 BFGS: 245 16:04:18 -1735.650946 6.663551 BFGS: 246 16:04:18 -1735.978542 6.554490 BFGS: 247 16:04:19 -1736.292568 6.447266 BFGS: 248 16:04:19 -1736.595186 6.336040 BFGS: 249 16:04:19 -1736.885372 6.224126 BFGS: 250 16:04:19 -1737.164908 6.108976 BFGS: 251 16:04:19 -1737.433963 5.989803 BFGS: 252 16:04:20 -1737.693812 5.865361 BFGS: 253 16:04:20 -1737.944787 5.736080 BFGS: 254 16:04:20 -1738.188285 5.598857 BFGS: 255 16:04:20 -1738.424187 5.455312 BFGS: 256 16:04:20 -1738.653806 5.302111 BFGS: 257 16:04:20 -1738.877232 5.135788 BFGS: 258 16:04:21 -1739.095043 4.959861 BFGS: 259 16:04:21 -1739.307718 4.768657 BFGS: 260 16:04:21 -1739.515074 4.562921 BFGS: 261 16:04:21 -1739.717048 4.340350 BFGS: 262 16:04:22 -1739.913465 4.099062 BFGS: 263 16:04:22 -1740.103832 3.951288 BFGS: 264 16:04:22 -1740.287672 3.851126 BFGS: 265 16:04:22 -1740.464234 3.726206 BFGS: 266 16:04:22 -1740.632996 3.590648 BFGS: 267 16:04:22 -1740.793632 3.430025 BFGS: 268 16:04:22 -1740.945735 3.259441 BFGS: 269 16:04:23 -1741.089631 3.251099 BFGS: 270 16:04:23 -1741.225954 3.249506 BFGS: 271 16:04:23 -1741.355445 3.282226 BFGS: 272 16:04:23 -1741.479472 3.284091 BFGS: 273 16:04:23 -1741.598873 3.336747 BFGS: 274 16:04:24 -1741.715148 3.346090 BFGS: 275 16:04:24 -1741.828905 3.421761 BFGS: 276 16:04:24 -1741.941222 3.588930 BFGS: 277 16:04:25 -1742.052407 3.805039 BFGS: 278 16:04:25 -1742.163346 4.005297 BFGS: 279 16:04:26 -1742.273990 4.192966 BFGS: 280 16:04:26 -1742.384973 4.364907 BFGS: 281 16:04:26 -1742.495901 4.523681 BFGS: 282 16:04:27 -1742.607236 4.669766 BFGS: 283 16:04:27 -1742.718884 4.806795 BFGS: 284 16:04:27 -1742.831007 4.919926 BFGS: 285 16:04:28 -1742.943393 5.029593 BFGS: 286 16:04:28 -1743.055897 5.124332 BFGS: 287 16:04:28 -1743.168443 5.210881 BFGS: 288 16:04:28 -1743.281211 5.281772 BFGS: 289 16:04:28 -1743.393624 5.344464 BFGS: 290 16:04:28 -1743.506218 5.387046 BFGS: 291 16:04:29 -1743.618381 5.418596 BFGS: 292 16:04:29 -1743.731769 5.421208 BFGS: 293 16:04:29 -1743.846632 5.408273 BFGS: 294 16:04:29 -1743.964912 5.363622 BFGS: 295 16:04:29 -1744.084437 5.314126 BFGS: 296 16:04:29 -1744.205780 5.243972 BFGS: 297 16:04:29 -1744.328135 5.172907 BFGS: 298 16:04:29 -1744.451446 5.088529 BFGS: 299 16:04:30 -1744.574486 4.999240 BFGS: 300 16:04:30 -1744.698499 4.887934 BFGS: 301 16:04:30 -1744.824265 4.746389 BFGS: 302 16:04:30 -1744.976994 4.787537 BFGS: 303 16:04:30 -1745.113309 4.840739 BFGS: 304 16:04:30 -1745.251383 4.898646 BFGS: 305 16:04:31 -1745.390211 4.958113 BFGS: 306 16:04:31 -1745.529842 5.019957 BFGS: 307 16:04:31 -1745.670280 5.082807 BFGS: 308 16:04:31 -1745.810673 5.147505 BFGS: 309 16:04:31 -1745.951310 5.211203 BFGS: 310 16:04:31 -1746.092821 5.276618 BFGS: 311 16:04:32 -1746.234451 5.340801 BFGS: 312 16:04:32 -1746.376750 5.406073 BFGS: 313 16:04:32 -1746.519047 5.469157 BFGS: 314 16:04:32 -1746.662363 5.533882 BFGS: 315 16:04:32 -1746.806015 5.592476 BFGS: 316 16:04:33 -1746.948971 5.658821 BFGS: 317 16:04:33 -1747.092968 5.721155 BFGS: 318 16:04:33 -1747.237578 5.785679 BFGS: 319 16:04:33 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-3311.704437 13.418189 BFGS: 1635 16:07:34 -3311.940573 13.278692 BFGS: 1636 16:07:34 -3312.190477 13.043084 BFGS: 1637 16:07:34 -3312.460155 12.514039 BFGS: 1638 16:07:34 -3312.698339 12.352384 BFGS: 1639 16:07:34 -3312.924329 12.598847 BFGS: 1640 16:07:34 -3313.083352 12.359961 BFGS: 1641 16:07:35 -3313.208826 12.850893 BFGS: 1642 16:07:35 -3313.282095 12.879559 BFGS: 1643 16:07:35 -3313.410719 13.464158 BFGS: 1644 16:07:35 -3313.478708 13.383205 BFGS: 1645 16:07:35 -3313.769023 13.282342 BFGS: 1646 16:07:35 -3313.911766 13.066521 BFGS: 1647 16:07:36 -3314.146684 12.542947 BFGS: 1648 16:07:36 -3314.317492 12.270773 BFGS: 1649 16:07:36 -3314.473822 12.405095 BFGS: 1650 16:07:36 -3314.592555 12.622638 BFGS: 1651 16:07:36 -3314.724161 12.891026 BFGS: 1652 16:07:36 -3314.867394 13.187024 BFGS: 1653 16:07:36 -3315.040217 13.573204 BFGS: 1654 16:07:37 -3315.225555 13.905331 BFGS: 1655 16:07:37 -3315.418512 14.230682 BFGS: 1656 16:07:37 -3315.625660 14.443000 BFGS: 1657 16:07:37 -3315.881580 14.591389 BFGS: 1658 16:07:37 -3316.226255 14.588777 BFGS: 1659 16:07:37 -3316.689261 14.378927 BFGS: 1660 16:07:38 -3317.252471 13.830603 BFGS: 1661 16:07:38 -3317.839610 12.990158 BFGS: 1662 16:07:38 -3318.420262 12.052880 BFGS: 1663 16:07:38 -3319.031199 11.019366 BFGS: 1664 16:07:38 -3319.657643 10.046240 BFGS: 1665 16:07:38 -3320.288727 9.731317 BFGS: 1666 16:07:38 -3320.955819 9.733143 BFGS: 1667 16:07:39 -3321.663001 9.608625 BFGS: 1668 16:07:39 -3322.425910 9.315359 BFGS: 1669 16:07:39 -3323.245796 8.944737 BFGS: 1670 16:07:39 -3324.130286 8.480242 BFGS: 1671 16:07:39 -3325.079652 7.977927 BFGS: 1672 16:07:39 -3326.098854 7.418974 BFGS: 1673 16:07:39 -3327.153411 7.321921 BFGS: 1674 16:07:40 -3328.144569 7.319465 BFGS: 1675 16:07:40 -3329.010886 7.267713 BFGS: 1676 16:07:40 -3329.796869 7.157893 BFGS: 1677 16:07:40 -3330.239401 6.655118 BFGS: 1678 16:07:40 -3330.509552 6.452687 BFGS: 1679 16:07:40 -3330.750552 7.168735 BFGS: 1680 16:07:40 -3330.843604 6.818063 BFGS: 1681 16:07:41 -3330.920333 6.816809 BFGS: 1682 16:07:41 -3330.976767 6.720733 BFGS: 1683 16:07:41 -3331.049850 6.753202 BFGS: 1684 16:07:41 -3331.079420 6.749235 BFGS: 1685 16:07:41 -3331.120200 6.782945 BFGS: 1686 16:07:41 -3331.142360 6.760540 BFGS: 1687 16:07:42 -3331.159094 6.690237 BFGS: 1688 16:07:42 -3331.173953 6.562863 BFGS: 1689 16:07:42 -3331.189045 6.472913 BFGS: 1690 16:07:42 -3331.203890 6.432143 BFGS: 1691 16:07:42 -3331.217036 6.500442 BFGS: 1692 16:07:42 -3331.228649 6.643891 BFGS: 1693 16:07:42 -3331.241716 6.797196 BFGS: 1694 16:07:43 -3331.255422 6.918871 BFGS: 1695 16:07:43 -3331.267222 6.883965 BFGS: 1696 16:07:43 -3331.275266 6.772608 BFGS: 1697 16:07:43 -3331.281532 6.610652 BFGS: 1698 16:07:43 -3331.287827 6.488182 BFGS: 1699 16:07:43 -3331.295569 6.382290 BFGS: 1700 16:07:43 -3331.304662 6.386750 BFGS: 1701 16:07:44 -3331.314466 6.458399 BFGS: 1702 16:07:44 -3331.324093 6.611106 BFGS: 1703 16:07:44 -3331.332389 6.702184 BFGS: 1704 16:07:44 -3331.339084 6.753650 BFGS: 1705 16:07:44 -3331.344322 6.716357 BFGS: 1706 16:07:44 -3331.349105 6.734346 BFGS: 1707 16:07:44 -3331.353461 6.732677 BFGS: 1708 16:07:45 -3331.356734 6.707128 BFGS: 1709 16:07:45 -3331.358776 6.769623 BFGS: 1710 16:07:45 -3331.360101 6.834593 BFGS: 1711 16:07:45 -3331.361249 6.881397 BFGS: 1712 16:07:45 -3331.362555 6.911877 BFGS: 1713 16:07:45 -3331.364176 6.910299 BFGS: 1714 16:07:46 -3331.365964 6.875751 BFGS: 1715 16:07:46 -3331.367605 6.825074 BFGS: 1716 16:07:46 -3331.368867 6.793467 BFGS: 1717 16:07:46 -3331.369802 6.793680 BFGS: 1718 16:07:46 -3331.370483 6.822682 BFGS: 1719 16:07:46 -3331.371006 6.860437 BFGS: 1720 16:07:46 -3331.371397 6.890128 BFGS: 1721 16:07:47 -3331.371689 6.900455 BFGS: 1722 16:07:47 -3331.371935 6.895554 BFGS: 1723 16:07:47 -3331.372204 6.880747 BFGS: 1724 16:07:47 -3331.372728 6.855605 BFGS: 1725 16:07:47 -3331.373799 6.818850 BFGS: 1726 16:07:47 -3331.376339 6.766802 BFGS: 1727 16:07:47 -3331.382095 6.708098 BFGS: 1728 16:07:48 -3331.395298 6.703133 BFGS: 1729 16:07:48 -3331.421317 6.641287 BFGS: 1730 16:07:48 -3331.461486 6.760176 BFGS: 1731 16:07:48 -3331.500644 6.985096 BFGS: 1732 16:07:48 -3331.520482 7.144560 BFGS: 1733 16:07:48 -3331.525698 7.173437 BFGS: 1734 16:07:48 -3331.527176 7.150644 BFGS: 1735 16:07:49 -3331.528063 7.126226 BFGS: 1736 16:07:49 -3331.528582 7.112970 BFGS: 1737 16:07:49 -3331.528902 7.113192 BFGS: 1738 16:07:49 -3331.529083 7.121865 BFGS: 1739 16:07:49 -3331.529198 7.137143 BFGS: 1740 16:07:49 -3331.529257 7.149274 BFGS: 1741 16:07:49 -3331.529293 7.161580 BFGS: 1742 16:07:50 -3331.529307 7.166085 BFGS: 1743 16:07:50 -3331.529315 7.170714 BFGS: 1744 16:07:50 -3331.529315 7.170479 BFGS: 1745 16:07:50 -3331.529317 7.169652 BFGS: 1746 16:07:50 -3331.529317 7.169286 BFGS: 1747 16:07:50 -3331.529321 7.168278 BFGS: 1748 16:07:50 -3331.529327 7.167113 BFGS: 1749 16:07:51 -3331.529343 7.165333 BFGS: 1750 16:07:51 -3331.529384 7.162529 BFGS: 1751 16:07:51 -3331.529491 7.158014 BFGS: 1752 16:07:51 -3331.529766 7.150351 BFGS: 1753 16:07:51 -3331.530478 7.137342 BFGS: 1754 16:07:51 -3331.532321 7.114498 BFGS: 1755 16:07:51 -3331.537100 7.074006 BFGS: 1756 16:07:52 -3331.549477 6.999994 BFGS: 1757 16:07:52 -3331.581460 6.861543 BFGS: 1758 16:07:52 -3331.663453 6.594496 BFGS: 1759 16:07:52 -3331.868640 6.464343 BFGS: 1760 16:07:52 -3332.356704 6.778325 BFGS: 1761 16:07:52 -3333.361276 6.513584 BFGS: 1762 16:07:52 -3334.877170 4.846808 BFGS: 1763 16:07:53 -3336.125837 2.918211 BFGS: 1764 16:07:53 -3336.558610 1.168006 BFGS: 1765 16:07:53 -3336.625697 0.521891 BFGS: 1766 16:07:53 -3336.631980 0.500387 BFGS: 1767 16:07:53 -3336.633282 0.495139 BFGS: 1768 16:07:53 -3336.633802 0.483579 BFGS: 1769 16:07:53 -3336.634055 0.474137 BFGS: 1770 16:07:54 -3336.634189 0.466954 BFGS: 1771 16:07:54 -3336.634251 0.463939 BFGS: 1772 16:07:54 -3336.634282 0.461385 BFGS: 1773 16:07:54 -3336.634287 0.461533 BFGS: 1774 16:07:54 -3336.634300 0.462366 BFGS: 1775 16:07:54 -3336.634309 0.462817 BFGS: 1776 16:07:54 -3336.634341 0.463670 BFGS: 1777 16:07:55 -3336.634407 0.464544 BFGS: 1778 16:07:55 -3336.634589 0.465256 BFGS: 1779 16:07:55 -3336.635043 0.464959 BFGS: 1780 16:07:55 -3336.636215 0.460684 BFGS: 1781 16:07:55 -3336.639128 0.447651 BFGS: 1782 16:07:55 -3336.645955 0.529059 BFGS: 1783 16:07:55 -3336.659259 0.609299 BFGS: 1784 16:07:56 -3336.678255 0.582696 BFGS: 1785 16:07:56 -3336.692010 0.361537 BFGS: 1786 16:07:56 -3336.695923 0.113795 BFGS: 1787 16:07:56 -3336.696279 0.094264 BFGS: 1788 16:07:56 -3336.696293 0.094069 BFGS: 1789 16:07:56 -3336.696296 0.093222 BFGS: 1790 16:07:56 -3336.696298 0.093410 BFGS: 1791 16:07:57 -3336.696299 0.092910 BFGS: 1792 16:07:57 -3336.696299 0.092902 BFGS: 1793 16:07:57 -3336.696299 0.092876 BFGS: 1794 16:07:57 -3336.696299 0.092910 BFGS: 1795 16:07:57 -3336.696299 0.092941 BFGS: 1796 16:07:57 -3336.696299 0.093114 BFGS: 1797 16:07:57 -3336.696299 0.093363 BFGS: 1798 16:07:58 -3336.696300 0.093848 BFGS: 1799 16:07:58 -3336.696303 0.094624 BFGS: 1800 16:07:58 -3336.696309 0.095897 BFGS: 1801 16:07:58 -3336.696325 0.097863 BFGS: 1802 16:07:58 -3336.696366 0.100744 BFGS: 1803 16:07:58 -3336.696470 0.109067 BFGS: 1804 16:07:58 -3336.696717 0.118635 BFGS: 1805 16:07:59 -3336.697224 0.120247 BFGS: 1806 16:07:59 -3336.697983 0.108444 BFGS: 1807 16:07:59 -3336.698607 0.061702 BFGS: 1808 16:07:59 -3336.698814 0.019455 BFGS: 1809 16:07:59 -3336.698836 0.016395 BFGS: 1810 16:07:59 -3336.698837 0.016160 BFGS: 1811 16:07:59 -3336.698837 0.016211 BFGS: 1812 16:08:00 -3336.698837 0.016316 BFGS: 1813 16:08:00 -3336.698837 0.016358 BFGS: 1814 16:08:00 -3336.698837 0.016457 BFGS: 1815 16:08:00 -3336.698837 0.016485 BFGS: 1816 16:08:00 -3336.698837 0.016566 BFGS: 1817 16:08:00 -3336.698837 0.016650 BFGS: 1818 16:08:01 -3336.698837 0.016766 BFGS: 1819 16:08:01 -3336.698837 0.016900 BFGS: 1820 16:08:01 -3336.698838 0.017016 BFGS: 1821 16:08:01 -3336.698839 0.016994 BFGS: 1822 16:08:01 -3336.698842 0.016481 BFGS: 1823 16:08:01 -3336.698850 0.014737 BFGS: 1824 16:08:01 -3336.698863 0.015484 BFGS: 1825 16:08:02 -3336.698877 0.011211 BFGS: 1826 16:08:02 -3336.698885 0.004104 BFGS: 1827 16:08:02 -3336.698886 0.000660 BFGS: 1828 16:08:02 -3336.698886 0.000146 BFGS: 1829 16:08:02 -3336.698886 0.000031 BFGS: 1830 16:08:02 -3336.698886 0.000013 BFGS: 1831 16:08:02 -3336.698886 0.000002 BFGS: 1832 16:08:03 -3336.698886 0.000000 BFGS: 1833 16:08:03 -3336.698886 0.000000 BFGS: 1834 16:08:03 -3336.698886 0.000000 BFGS: 1835 16:08:03 -3336.698886 0.000000 BFGS: 1836 16:08:03 -3336.698886 0.000000 Minimization converged after 1836 steps. Maximum force component: 6.846342362010291e-09 eV/Angstrom Maximum stress component: 2.467706148856577e-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', '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 = [[0.78212084 0.34454173 0.83901686] [0.71787916 0.65545827 0.33901686] [0.21787916 0.84454173 0.66098314] [0.28212084 0.15545827 0.16098314] [0.92532484 0.14191875 0.7741393 ] [0.57467516 0.85808125 0.2741393 ] [0.07467516 0.64191875 0.7258607 ] [0.42532484 0.35808125 0.2258607 ] [0.44282731 0.94182539 0.72626761] [0.05717269 0.05817461 0.22626761] [0.55717269 0.44182539 0.77373239] [0.94282731 0.55817461 0.27373239] [0.47078619 0.23246568 0.70412013] [0.02921381 0.76753432 0.20412013] [0.52921381 0.73246568 0.79587987] [0.97078619 0.26753432 0.29587987] [0.08217685 0.2122418 0.8678255 ] [0.41782315 0.7877582 0.3678255 ] [0.91782315 0.7122418 0.6321745 ] [0.58217685 0.2877582 0.1321745 ] [0.29203889 0.54584594 0.80157739] [0.20796111 0.45415406 0.30157739] [0.70796111 0.04584594 0.69842261] [0.79203889 0.95415406 0.19842261] [0.18211323 0.58229537 0.62695585] [0.31788677 0.41770463 0.12695585] [0.81788677 0.08229537 0.87304415] [0.68211323 0.91770463 0.37304415] [0.80012405 0.81430301 0.89380551] [0.69987595 0.18569699 0.39380551] [0.19987595 0.31430301 0.60619449] [0.30012405 0.68569699 0.10619449] [0.79958945 0.01500839 0.97659577] [0.70041055 0.98499161 0.47659577] [0.20041055 0.51500839 0.52340423] [0.29958945 0.48499161 0.02340423] [0.76489954 0.90330213 0.79178123] [0.73510046 0.09669787 0.29178123] [0.23510046 0.40330213 0.70821877] [0.26489954 0.59669787 0.20821877] [0.56583157 0.5984681 0.0498124 ] [0.93416843 0.4015319 0.5498124 ] [0.43416843 0.0984681 0.4501876 ] [0.06583157 0.9015319 0.9501876 ] [0.78693894 0.28458927 0.94857849] [0.71306106 0.71541073 0.44857849] [0.21306106 0.78458927 0.55142151] [0.28693894 0.21541073 0.05142151] [0.06734344 0.17957092 0.97369071] [0.43265656 0.82042908 0.47369071] [0.93265656 0.67957092 0.52630929] [0.56734344 0.32042908 0.02630929] [0.04209429 0.40305534 0.79115881] [0.45790571 0.59694466 0.29115881] [0.95790571 0.90305534 0.70884119] [0.54209429 0.09694466 0.20884119] [0.69004139 0.74897097 0.70390922] [0.80995861 0.25102903 0.20390922] [0.30995861 0.24897097 0.79609078] [0.19004139 0.75102903 0.29609078] [0.82368946 0.61928637 0.79718479] [0.67631054 0.38071363 0.29718479] [0.17631054 0.11928637 0.70281521] [0.32368946 0.88071363 0.20281521] [0.60319568 0.14454798 0.79413109] [0.89680432 0.85545202 0.29413109] [0.39680432 0.64454798 0.70586891] [0.10319568 0.35545202 0.20586891] [0.8049205 0.73488388 0.00150818] [0.6950795 0.26511612 0.50150818] [0.1950795 0.23488388 0.49849182] [0.3049205 0.76511612 0.99849182] [0.43990919 0.09918355 0.92379165] [0.06009081 0.90081645 0.42379165] [0.56009081 0.59918355 0.57620835] [0.93990919 0.40081645 0.07620835] [0.53546076 0.5526159 0.9129905 ] [0.96453924 0.4473841 0.4129905 ] [0.46453924 0.0526159 0.5870095 ] [0.03546076 0.9473841 0.0870095 ] [0.05102153 0.54171568 0.91883148] [0.44897847 0.45828432 0.41883148] [0.94897847 0.04171568 0.58116852] [0.55102153 0.95828432 0.08116852] [0.83287393 0.38280048 0.68006971] [0.66712607 0.61719952 0.18006971] [0.16712607 0.88280048 0.81993029] [0.33287393 0.11719952 0.31993029]] cellpar = Cell([4.121500285882595, 4.496286160648917, 11.918700641878305]) forces = [[-1.24869846e-09 1.81957875e-10 5.31095126e-09] [ 1.24869846e-09 -1.81957875e-10 5.31095126e-09] [ 1.24869846e-09 1.81957875e-10 -5.31095126e-09] [-1.24869846e-09 -1.81957875e-10 -5.31095126e-09] [-1.58215083e-09 -2.30727158e-10 1.38912337e-09] [ 1.58215083e-09 2.30727158e-10 1.38912337e-09] [ 1.58215083e-09 -2.30727158e-10 -1.38912337e-09] [-1.58215083e-09 2.30727158e-10 -1.38912337e-09] [ 4.87854451e-09 3.51732090e-09 -4.94760469e-10] [-4.87854451e-09 -3.51732090e-09 -4.94760469e-10] [-4.87854451e-09 3.51732090e-09 4.94760469e-10] [ 4.87854451e-09 -3.51732090e-09 4.94760469e-10] [ 4.81803496e-09 -3.60454881e-09 -6.42664566e-09] [-4.81803496e-09 3.60454881e-09 -6.42664566e-09] [-4.81803496e-09 -3.60454881e-09 6.42664566e-09] [ 4.81803496e-09 3.60454881e-09 6.42664566e-09] [-7.25595337e-11 1.46211510e-09 3.35875621e-10] [ 7.25595337e-11 -1.46211510e-09 3.35875621e-10] [ 7.25595337e-11 1.46211510e-09 -3.35875621e-10] [-7.25595337e-11 -1.46211510e-09 -3.35875621e-10] [ 9.09856508e-10 -7.88526924e-10 -2.15226599e-09] [-9.09856508e-10 7.88526924e-10 -2.15226599e-09] [-9.09856508e-10 -7.88526924e-10 2.15226599e-09] [ 9.09856508e-10 7.88526924e-10 2.15226599e-09] [ 7.60384157e-10 2.11573098e-09 -2.54376506e-09] [-7.60384157e-10 -2.11573098e-09 -2.54376506e-09] [-7.60384157e-10 2.11573098e-09 2.54376506e-09] [ 7.60384157e-10 -2.11573098e-09 2.54376506e-09] [-1.53934936e-09 -2.28997990e-09 9.28580940e-11] [ 1.53934936e-09 2.28997990e-09 9.28580940e-11] [ 1.53934936e-09 -2.28997990e-09 -9.28580940e-11] [-1.53934936e-09 2.28997990e-09 -9.28580940e-11] [-1.70270060e-09 1.36361059e-09 -2.67148095e-09] [ 1.70270060e-09 -1.36361059e-09 -2.67148095e-09] [ 1.70270060e-09 1.36361059e-09 2.67148095e-09] [-1.70270060e-09 -1.36361059e-09 2.67148095e-09] [ 5.34119294e-09 -4.93940869e-10 -6.84634236e-09] [-5.34119294e-09 4.93940869e-10 -6.84634236e-09] [-5.34119294e-09 -4.93940869e-10 6.84634236e-09] [ 5.34119294e-09 4.93940869e-10 6.84634236e-09] [-8.86375698e-10 1.25652367e-09 1.68485567e-09] [ 8.86375698e-10 -1.25652367e-09 1.68485567e-09] [ 8.86375698e-10 1.25652367e-09 -1.68485567e-09] [-8.86375698e-10 -1.25652367e-09 -1.68485567e-09] [-1.50960272e-09 5.98441383e-10 -9.26616203e-10] [ 1.50960272e-09 -5.98441383e-10 -9.26616203e-10] [ 1.50960272e-09 5.98441383e-10 9.26616203e-10] [-1.50960272e-09 -5.98441383e-10 9.26616203e-10] [-5.10092682e-10 5.08758201e-09 2.31738320e-09] [ 5.10092682e-10 -5.08758201e-09 2.31738320e-09] [ 5.10092682e-10 5.08758201e-09 -2.31738320e-09] [-5.10092682e-10 -5.08758201e-09 -2.31738320e-09] [ 6.73370515e-09 -9.24688732e-10 -5.04516152e-09] [-6.73370515e-09 9.24688732e-10 -5.04516152e-09] [-6.73370515e-09 -9.24688732e-10 5.04516152e-09] [ 6.73370515e-09 9.24688732e-10 5.04516152e-09] [ 3.44900098e-09 7.74826012e-10 5.48800229e-10] [-3.44900098e-09 -7.74826012e-10 5.48800229e-10] [-3.44900098e-09 7.74826012e-10 -5.48800229e-10] [ 3.44900098e-09 -7.74826012e-10 -5.48800229e-10] [ 3.41904743e-09 -1.89397017e-09 -7.29035715e-10] [-3.41904743e-09 1.89397017e-09 -7.29035715e-10] [-3.41904743e-09 -1.89397017e-09 7.29035715e-10] [ 3.41904743e-09 1.89397017e-09 7.29035715e-10] [-2.61113637e-09 4.94917397e-10 1.21106117e-09] [ 2.61113637e-09 -4.94917397e-10 1.21106117e-09] [ 2.61113637e-09 4.94917397e-10 -1.21106117e-09] [-2.61113637e-09 -4.94917397e-10 -1.21106117e-09] [ 2.10832105e-09 -2.66707525e-09 -2.08911481e-09] [-2.10832105e-09 2.66707525e-09 -2.08911481e-09] [-2.10832105e-09 -2.66707525e-09 2.08911481e-09] [ 2.10832105e-09 2.66707525e-09 2.08911481e-09] [ 6.64633935e-09 3.49901644e-09 3.73735003e-09] [-6.64633935e-09 -3.49901644e-09 3.73735003e-09] [-6.64633935e-09 3.49901644e-09 -3.73735003e-09] [ 6.64633935e-09 -3.49901644e-09 -3.73735003e-09] [ 1.08781258e-09 6.39154733e-10 -5.92112672e-09] [-1.08781258e-09 -6.39154733e-10 -5.92112672e-09] [-1.08781258e-09 6.39154733e-10 5.92112672e-09] [ 1.08781258e-09 -6.39154733e-10 5.92112672e-09] [-5.90565615e-10 1.84277032e-11 1.14385666e-09] [ 5.90565615e-10 -1.84277032e-11 1.14385666e-09] [ 5.90565615e-10 1.84277032e-11 -1.14385666e-09] [-5.90565615e-10 -1.84277032e-11 -1.14385666e-09] [ 8.07651514e-10 -5.58319462e-10 6.95661830e-10] [-8.07651514e-10 5.58319462e-10 6.95661830e-10] [-8.07651514e-10 -5.58319462e-10 -6.95661830e-10] [ 8.07651514e-10 5.58319462e-10 -6.95661830e-10]] stress = [-1.24718755e-10 -1.87529262e-10 -2.46770615e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -37.91703279698574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0