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 17:10:31 -625.815729 24.4556 BFGS: 1 17:10:32 -662.381211 17.6477 BFGS: 2 17:10:32 -695.014674 12.9714 BFGS: 3 17:10:32 -703.912417 11.9808 BFGS: 4 17:10:32 -711.550196 6.6520 BFGS: 5 17:10:32 -718.084391 4.2106 BFGS: 6 17:10:33 -723.540984 6.1723 BFGS: 7 17:10:33 -728.782154 7.3034 BFGS: 8 17:10:33 -733.930634 8.4249 BFGS: 9 17:10:33 -739.033301 9.0113 BFGS: 10 17:10:33 -743.876144 9.0076 BFGS: 11 17:10:34 -748.486317 8.4483 BFGS: 12 17:10:34 -753.033853 7.9897 BFGS: 13 17:10:34 -758.243861 9.3106 BFGS: 14 17:10:34 -764.038032 10.0834 BFGS: 15 17:10:34 -770.272431 10.8500 BFGS: 16 17:10:34 -775.678985 12.8262 BFGS: 17 17:10:34 -792.015534 11.5848 BFGS: 18 17:10:35 -806.165859 12.0127 BFGS: 19 17:10:35 -824.503199 12.5871 BFGS: 20 17:10:35 -843.090045 13.2841 BFGS: 21 17:10:35 -861.632812 15.3942 BFGS: 22 17:10:35 -877.999444 17.1903 BFGS: 23 17:10:35 -892.662534 18.5885 BFGS: 24 17:10:35 -905.503296 23.0014 BFGS: 25 17:10:35 -916.713247 25.8844 BFGS: 26 17:10:35 -925.241680 24.4081 BFGS: 27 17:10:36 -931.692512 27.0931 BFGS: 28 17:10:36 -938.381651 26.5522 BFGS: 29 17:10:36 -944.636581 25.8816 BFGS: 30 17:10:36 -950.056460 23.6675 BFGS: 31 17:10:36 -955.093533 24.4362 BFGS: 32 17:10:36 -960.018858 22.1788 BFGS: 33 17:10:36 -965.320548 22.2778 BFGS: 34 17:10:36 -971.277672 16.6601 BFGS: 35 17:10:37 -978.235480 17.7662 BFGS: 36 17:10:37 -985.274133 13.2271 BFGS: 37 17:10:37 -991.493954 10.5926 BFGS: 38 17:10:37 -997.237494 9.7594 BFGS: 39 17:10:37 -1002.788796 11.4625 BFGS: 40 17:10:37 -1008.362948 11.4337 BFGS: 41 17:10:38 -1013.615413 12.7923 BFGS: 42 17:10:38 -1018.719844 13.5344 BFGS: 43 17:10:38 -1023.451933 15.0608 BFGS: 44 17:10:38 -1027.539974 15.2463 BFGS: 45 17:10:38 -1031.308941 15.1686 BFGS: 46 17:10:38 -1035.059960 14.9849 BFGS: 47 17:10:38 -1039.695131 12.7713 BFGS: 48 17:10:39 -1043.878692 11.8150 BFGS: 49 17:10:39 -1047.872380 13.3511 BFGS: 50 17:10:39 -1051.832492 14.7589 BFGS: 51 17:10:39 -1056.004426 15.9985 BFGS: 52 17:10:39 -1060.014171 14.9774 BFGS: 53 17:10:39 -1063.894362 16.8404 BFGS: 54 17:10:39 -1067.699475 15.3004 BFGS: 55 17:10:39 -1072.055463 17.1861 BFGS: 56 17:10:39 -1076.484544 16.8426 BFGS: 57 17:10:39 -1081.080770 17.1184 BFGS: 58 17:10:39 -1085.647116 17.4112 BFGS: 59 17:10:40 -1090.141517 21.4477 BFGS: 60 17:10:40 -1094.520415 24.4067 BFGS: 61 17:10:40 -1098.782653 28.0700 BFGS: 62 17:10:40 -1103.581815 28.8702 BFGS: 63 17:10:40 -1109.130705 31.7075 BFGS: 64 17:10:40 -1115.175620 28.8099 BFGS: 65 17:10:40 -1122.584228 29.4381 BFGS: 66 17:10:40 -1130.623958 27.8328 BFGS: 67 17:10:40 -1140.079525 26.8565 BFGS: 68 17:10:40 -1148.773027 26.0396 BFGS: 69 17:10:41 -1159.094101 25.4793 BFGS: 70 17:10:41 -1167.815387 23.2194 BFGS: 71 17:10:41 -1176.997385 20.9279 BFGS: 72 17:10:41 -1186.138265 22.3506 BFGS: 73 17:10:41 -1195.464099 23.7358 BFGS: 74 17:10:41 -1205.068949 23.7737 BFGS: 75 17:10:41 -1214.342209 25.2867 BFGS: 76 17:10:41 -1224.180598 22.8399 BFGS: 77 17:10:41 -1233.233235 23.6900 BFGS: 78 17:10:42 -1242.572425 22.4644 BFGS: 79 17:10:42 -1250.599592 22.1373 BFGS: 80 17:10:42 -1258.862878 24.6656 BFGS: 81 17:10:42 -1266.856048 25.9342 BFGS: 82 17:10:42 -1274.840484 27.0802 BFGS: 83 17:10:42 -1282.886787 27.4599 BFGS: 84 17:10:42 -1290.817441 27.7058 BFGS: 85 17:10:42 -1298.553748 26.3584 BFGS: 86 17:10:42 -1306.075415 25.4705 BFGS: 87 17:10:43 -1313.232696 25.8300 BFGS: 88 17:10:43 -1320.488898 23.8269 BFGS: 89 17:10:43 -1326.065176 25.7129 BFGS: 90 17:10:43 -1332.666209 19.4834 BFGS: 91 17:10:43 -1339.978514 18.8563 BFGS: 92 17:10:43 -1347.622850 17.8713 BFGS: 93 17:10:43 -1353.988572 17.2080 BFGS: 94 17:10:44 -1359.976539 18.5728 BFGS: 95 17:10:44 -1365.313848 15.7319 BFGS: 96 17:10:44 -1370.574334 13.8794 BFGS: 97 17:10:44 -1375.563677 15.1210 BFGS: 98 17:10:44 -1381.192743 14.0473 BFGS: 99 17:10:44 -1386.463266 15.3447 BFGS: 100 17:10:44 -1392.349578 15.9979 BFGS: 101 17:10:44 -1398.177529 16.9257 BFGS: 102 17:10:45 -1404.396233 17.7040 BFGS: 103 17:10:45 -1410.495232 17.6333 BFGS: 104 17:10:45 -1416.972451 18.0111 BFGS: 105 17:10:45 -1424.002429 16.4218 BFGS: 106 17:10:45 -1429.785380 16.5584 BFGS: 107 17:10:45 -1435.718972 18.1646 BFGS: 108 17:10:45 -1440.281043 19.9505 BFGS: 109 17:10:46 -1445.162082 22.3156 BFGS: 110 17:10:46 -1449.455995 23.5913 BFGS: 111 17:10:46 -1453.647538 24.7667 BFGS: 112 17:10:46 -1457.617489 25.1363 BFGS: 113 17:10:47 -1461.176561 24.9077 BFGS: 114 17:10:47 -1464.445964 24.1500 BFGS: 115 17:10:47 -1467.419502 22.6527 BFGS: 116 17:10:47 -1469.920944 20.6674 BFGS: 117 17:10:47 -1472.190193 18.2096 BFGS: 118 17:10:47 -1474.024096 14.8841 BFGS: 119 17:10:48 -1475.518893 11.9513 BFGS: 120 17:10:48 -1476.768048 8.1551 BFGS: 121 17:10:48 -1477.653372 6.3279 BFGS: 122 17:10:48 -1478.382809 5.2742 BFGS: 123 17:10:48 -1478.958426 4.5338 BFGS: 124 17:10:48 -1479.447931 3.7696 BFGS: 125 17:10:48 -1479.929336 3.9737 BFGS: 126 17:10:48 -1480.406737 4.4860 BFGS: 127 17:10:49 -1480.890382 5.0373 BFGS: 128 17:10:49 -1481.389162 5.2742 BFGS: 129 17:10:49 -1481.894190 5.4071 BFGS: 130 17:10:49 -1482.410845 5.3349 BFGS: 131 17:10:49 -1482.938049 5.1483 BFGS: 132 17:10:49 -1483.480550 4.8710 BFGS: 133 17:10:49 -1484.033029 4.5560 BFGS: 134 17:10:49 -1484.598085 4.2567 BFGS: 135 17:10:49 -1485.171333 3.9915 BFGS: 136 17:10:49 -1485.754596 4.2977 BFGS: 137 17:10:49 -1486.346836 4.8914 BFGS: 138 17:10:49 -1486.943056 5.5388 BFGS: 139 17:10:50 -1487.569828 6.1337 BFGS: 140 17:10:50 -1488.226282 6.7749 BFGS: 141 17:10:50 -1488.950017 7.2849 BFGS: 142 17:10:50 -1489.721242 7.9890 BFGS: 143 17:10:50 -1490.522819 6.9239 BFGS: 144 17:10:50 -1491.508570 7.2219 BFGS: 145 17:10:50 -1492.619692 8.0321 BFGS: 146 17:10:50 -1493.478623 12.7590 BFGS: 147 17:10:50 -1495.074513 11.4585 BFGS: 148 17:10:50 -1496.197435 9.5093 BFGS: 149 17:10:50 -1498.911807 8.7009 BFGS: 150 17:10:50 -1501.398982 10.0991 BFGS: 151 17:10:51 -1503.929682 12.2594 BFGS: 152 17:10:51 -1506.985129 15.6972 BFGS: 153 17:10:51 -1510.665790 18.0169 BFGS: 154 17:10:51 -1515.498439 19.2038 BFGS: 155 17:10:51 -1521.358171 19.9215 BFGS: 156 17:10:51 -1529.188158 19.5137 BFGS: 157 17:10:51 -1537.988735 19.7635 BFGS: 158 17:10:51 -1546.146876 19.2496 BFGS: 159 17:10:51 -1552.396065 18.4897 BFGS: 160 17:10:51 -1562.299946 16.9612 BFGS: 161 17:10:52 -1571.769581 17.1144 BFGS: 162 17:10:52 -1580.855377 16.8449 BFGS: 163 17:10:52 -1590.077995 16.5183 BFGS: 164 17:10:52 -1598.882594 19.6036 BFGS: 165 17:10:52 -1606.629232 22.3064 BFGS: 166 17:10:52 -1613.592871 23.6193 BFGS: 167 17:10:52 -1619.868184 22.7553 BFGS: 168 17:10:53 -1625.641654 22.8603 BFGS: 169 17:10:53 -1631.032214 21.3110 BFGS: 170 17:10:53 -1635.720224 20.1392 BFGS: 171 17:10:53 -1639.533151 18.5097 BFGS: 172 17:10:53 -1642.961281 16.7842 BFGS: 173 17:10:53 -1646.058927 14.3268 BFGS: 174 17:10:53 -1648.969527 13.5580 BFGS: 175 17:10:54 -1651.616934 10.8644 BFGS: 176 17:10:54 -1654.021547 10.3653 BFGS: 177 17:10:54 -1656.132346 8.6148 BFGS: 178 17:10:54 -1658.004942 7.7548 BFGS: 179 17:10:54 -1659.665164 7.6796 BFGS: 180 17:10:54 -1661.174748 7.5821 BFGS: 181 17:10:55 -1662.595941 7.5080 BFGS: 182 17:10:55 -1663.956393 7.5123 BFGS: 183 17:10:55 -1665.311312 7.5974 BFGS: 184 17:10:55 -1666.670536 7.7629 BFGS: 185 17:10:55 -1668.067381 8.1544 BFGS: 186 17:10:55 -1669.384318 8.9421 BFGS: 187 17:10:55 -1671.127016 8.0704 BFGS: 188 17:10:56 -1675.452899 7.9750 BFGS: 189 17:10:56 -1679.348318 10.3794 BFGS: 190 17:10:56 -1683.091094 12.6727 BFGS: 191 17:10:56 -1686.545795 14.1016 BFGS: 192 17:10:56 -1689.413754 14.4268 BFGS: 193 17:10:56 -1691.662122 16.0456 BFGS: 194 17:10:57 -1693.551589 17.1330 BFGS: 195 17:10:57 -1695.275481 17.9478 BFGS: 196 17:10:57 -1696.893332 18.7060 BFGS: 197 17:10:57 -1698.432052 19.2720 BFGS: 198 17:10:57 -1699.910876 19.8109 BFGS: 199 17:10:57 -1701.344986 20.1026 BFGS: 200 17:10:58 -1702.741351 20.4598 BFGS: 201 17:10:58 -1704.103601 20.4730 BFGS: 202 17:10:58 -1705.431638 20.6756 BFGS: 203 17:10:58 -1706.728914 20.4736 BFGS: 204 17:10:58 -1707.995297 20.3878 BFGS: 205 17:10:58 -1709.235505 20.0624 BFGS: 206 17:10:59 -1710.447318 19.7015 BFGS: 207 17:10:59 -1711.630651 19.2529 BFGS: 208 17:10:59 -1712.780867 18.7303 BFGS: 209 17:10:59 -1713.897557 18.1838 BFGS: 210 17:10:59 -1714.973959 17.5921 BFGS: 211 17:10:59 -1716.012068 16.9908 BFGS: 212 17:10:59 -1717.005988 16.3894 BFGS: 213 17:11:00 -1717.957098 15.7756 BFGS: 214 17:11:00 -1718.864178 15.1925 BFGS: 215 17:11:00 -1719.728391 14.6004 BFGS: 216 17:11:00 -1720.552225 14.0527 BFGS: 217 17:11:00 -1721.337154 13.5054 BFGS: 218 17:11:00 -1722.087259 13.0055 BFGS: 219 17:11:01 -1722.804383 12.5165 BFGS: 220 17:11:01 -1723.493540 12.0690 BFGS: 221 17:11:01 -1724.156248 11.6392 BFGS: 222 17:11:01 -1724.796275 11.2443 BFGS: 223 17:11:01 -1725.415049 10.8705 BFGS: 224 17:11:01 -1726.015322 10.5239 BFGS: 225 17:11:01 -1726.598081 10.1964 BFGS: 226 17:11:01 -1727.165558 9.8951 BFGS: 227 17:11:02 -1727.717932 9.6103 BFGS: 228 17:11:02 -1728.257037 9.3488 BFGS: 229 17:11:02 -1728.783014 9.1008 BFGS: 230 17:11:02 -1729.297337 8.8732 BFGS: 231 17:11:02 -1729.799177 8.6552 BFGS: 232 17:11:02 -1730.290196 8.4556 BFGS: 233 17:11:02 -1730.769788 8.2651 BFGS: 234 17:11:03 -1731.239286 8.0884 BFGS: 235 17:11:03 -1731.697513 7.9205 BFGS: 236 17:11:03 -1732.145467 7.7626 BFGS: 237 17:11:03 -1732.581802 7.6082 BFGS: 238 17:11:03 -1733.007642 7.4640 BFGS: 239 17:11:03 -1733.421543 7.3347 BFGS: 240 17:11:04 -1733.824616 7.2137 BFGS: 241 17:11:04 -1734.214390 7.0992 BFGS: 242 17:11:04 -1734.593217 6.9886 BFGS: 243 17:11:04 -1734.958240 6.8797 BFGS: 244 17:11:04 -1735.311520 6.7689 BFGS: 245 17:11:04 -1735.650946 6.6636 BFGS: 246 17:11:05 -1735.978542 6.5545 BFGS: 247 17:11:05 -1736.292568 6.4473 BFGS: 248 17:11:05 -1736.595186 6.3360 BFGS: 249 17:11:05 -1736.885372 6.2241 BFGS: 250 17:11:05 -1737.164908 6.1090 BFGS: 251 17:11:05 -1737.433963 5.9898 BFGS: 252 17:11:06 -1737.693812 5.8654 BFGS: 253 17:11:06 -1737.944787 5.7361 BFGS: 254 17:11:06 -1738.188285 5.5989 BFGS: 255 17:11:06 -1738.424187 5.4553 BFGS: 256 17:11:06 -1738.653806 5.3021 BFGS: 257 17:11:06 -1738.877232 5.1358 BFGS: 258 17:11:07 -1739.095043 4.9599 BFGS: 259 17:11:07 -1739.307718 4.7687 BFGS: 260 17:11:07 -1739.515074 4.5629 BFGS: 261 17:11:07 -1739.717048 4.3404 BFGS: 262 17:11:07 -1739.913465 4.0991 BFGS: 263 17:11:08 -1740.103832 3.9513 BFGS: 264 17:11:08 -1740.287672 3.8511 BFGS: 265 17:11:08 -1740.464234 3.7262 BFGS: 266 17:11:08 -1740.632996 3.5906 BFGS: 267 17:11:08 -1740.793632 3.4300 BFGS: 268 17:11:08 -1740.945735 3.2594 BFGS: 269 17:11:08 -1741.089631 3.2511 BFGS: 270 17:11:08 -1741.225954 3.2495 BFGS: 271 17:11:08 -1741.355445 3.2822 BFGS: 272 17:11:08 -1741.479472 3.2841 BFGS: 273 17:11:09 -1741.598873 3.3367 BFGS: 274 17:11:09 -1741.715148 3.3461 BFGS: 275 17:11:09 -1741.828905 3.4218 BFGS: 276 17:11:09 -1741.941222 3.5889 BFGS: 277 17:11:09 -1742.052407 3.8050 BFGS: 278 17:11:09 -1742.163346 4.0053 BFGS: 279 17:11:09 -1742.273990 4.1930 BFGS: 280 17:11:09 -1742.384973 4.3649 BFGS: 281 17:11:09 -1742.495901 4.5237 BFGS: 282 17:11:09 -1742.607236 4.6698 BFGS: 283 17:11:09 -1742.718884 4.8068 BFGS: 284 17:11:09 -1742.831007 4.9199 BFGS: 285 17:11:09 -1742.943393 5.0296 BFGS: 286 17:11:09 -1743.055897 5.1243 BFGS: 287 17:11:09 -1743.168443 5.2109 BFGS: 288 17:11:10 -1743.281211 5.2818 BFGS: 289 17:11:10 -1743.393624 5.3445 BFGS: 290 17:11:10 -1743.506218 5.3870 BFGS: 291 17:11:10 -1743.618381 5.4186 BFGS: 292 17:11:10 -1743.731769 5.4212 BFGS: 293 17:11:10 -1743.846632 5.4083 BFGS: 294 17:11:10 -1743.964912 5.3636 BFGS: 295 17:11:10 -1744.084437 5.3141 BFGS: 296 17:11:10 -1744.205780 5.2440 BFGS: 297 17:11:11 -1744.328135 5.1729 BFGS: 298 17:11:11 -1744.451446 5.0885 BFGS: 299 17:11:11 -1744.574486 4.9992 BFGS: 300 17:11:11 -1744.698499 4.8879 BFGS: 301 17:11:11 -1744.824265 4.7464 BFGS: 302 17:11:11 -1744.976994 4.7875 BFGS: 303 17:11:11 -1745.113309 4.8407 BFGS: 304 17:11:12 -1745.251383 4.8986 BFGS: 305 17:11:12 -1745.390211 4.9581 BFGS: 306 17:11:12 -1745.529842 5.0200 BFGS: 307 17:11:12 -1745.670280 5.0828 BFGS: 308 17:11:12 -1745.810673 5.1475 BFGS: 309 17:11:13 -1745.951310 5.2112 BFGS: 310 17:11:13 -1746.092821 5.2766 BFGS: 311 17:11:13 -1746.234451 5.3408 BFGS: 312 17:11:13 -1746.376750 5.4061 BFGS: 313 17:11:13 -1746.519047 5.4692 BFGS: 314 17:11:13 -1746.662363 5.5339 BFGS: 315 17:11:13 -1746.806015 5.5925 BFGS: 316 17:11:14 -1746.948971 5.6588 BFGS: 317 17:11:14 -1747.092968 5.7212 BFGS: 318 17:11:14 -1747.237578 5.7857 BFGS: 319 17:11:14 -1747.382804 5.8472 BFGS: 320 17:11:14 -1747.528143 5.9111 BFGS: 321 17:11:14 -1747.674439 5.9710 BFGS: 322 17:11:15 -1747.821301 6.0334 BFGS: 323 17:11:15 -1747.968767 6.0939 BFGS: 324 17:11:15 -1748.116295 6.1555 BFGS: 325 17:11:15 -1748.264792 6.2173 BFGS: 326 17:11:15 -1748.413968 6.2769 BFGS: 327 17:11:15 -1748.565103 6.4310 BFGS: 328 17:11:16 -1748.719356 6.5255 BFGS: 329 17:11:16 -1748.879747 6.6811 BFGS: 330 17:11:16 -1749.050811 6.7878 BFGS: 331 17:11:16 -1749.212367 6.8278 BFGS: 332 17:11:16 -1749.415135 6.8712 BFGS: 333 17:11:16 -1749.622337 7.0015 BFGS: 334 17:11:16 -1749.813488 7.2355 BFGS: 335 17:11:17 -1750.058588 7.2569 BFGS: 336 17:11:17 -1750.310068 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BFGS: 1672 17:15:36 -3326.098854 7.4190 BFGS: 1673 17:15:36 -3327.153411 7.3219 BFGS: 1674 17:15:36 -3328.144569 7.3195 BFGS: 1675 17:15:36 -3329.010886 7.2677 BFGS: 1676 17:15:36 -3329.796869 7.1579 BFGS: 1677 17:15:37 -3330.239401 6.6551 BFGS: 1678 17:15:37 -3330.509552 6.4527 BFGS: 1679 17:15:37 -3330.750552 7.1687 BFGS: 1680 17:15:37 -3330.843604 6.8181 BFGS: 1681 17:15:37 -3330.920333 6.8168 BFGS: 1682 17:15:37 -3330.976767 6.7207 BFGS: 1683 17:15:38 -3331.049850 6.7532 BFGS: 1684 17:15:38 -3331.079420 6.7492 BFGS: 1685 17:15:38 -3331.120200 6.7829 BFGS: 1686 17:15:38 -3331.142360 6.7605 BFGS: 1687 17:15:38 -3331.159094 6.6902 BFGS: 1688 17:15:38 -3331.173953 6.5629 BFGS: 1689 17:15:38 -3331.189045 6.4729 BFGS: 1690 17:15:39 -3331.203890 6.4321 BFGS: 1691 17:15:39 -3331.217036 6.5004 BFGS: 1692 17:15:39 -3331.228649 6.6439 BFGS: 1693 17:15:39 -3331.241716 6.7972 BFGS: 1694 17:15:39 -3331.255422 6.9189 BFGS: 1695 17:15:39 -3331.267222 6.8840 BFGS: 1696 17:15:39 -3331.275266 6.7726 BFGS: 1697 17:15:40 -3331.281532 6.6107 BFGS: 1698 17:15:40 -3331.287827 6.4882 BFGS: 1699 17:15:40 -3331.295569 6.3823 BFGS: 1700 17:15:40 -3331.304662 6.3867 BFGS: 1701 17:15:40 -3331.314466 6.4584 BFGS: 1702 17:15:40 -3331.324093 6.6111 BFGS: 1703 17:15:41 -3331.332389 6.7022 BFGS: 1704 17:15:41 -3331.339084 6.7536 BFGS: 1705 17:15:41 -3331.344322 6.7164 BFGS: 1706 17:15:41 -3331.349105 6.7343 BFGS: 1707 17:15:41 -3331.353461 6.7327 BFGS: 1708 17:15:41 -3331.356734 6.7071 BFGS: 1709 17:15:41 -3331.358776 6.7696 BFGS: 1710 17:15:42 -3331.360101 6.8346 BFGS: 1711 17:15:42 -3331.361249 6.8814 BFGS: 1712 17:15:42 -3331.362555 6.9119 BFGS: 1713 17:15:42 -3331.364176 6.9103 BFGS: 1714 17:15:42 -3331.365964 6.8758 BFGS: 1715 17:15:42 -3331.367605 6.8251 BFGS: 1716 17:15:42 -3331.368867 6.7935 BFGS: 1717 17:15:43 -3331.369802 6.7937 BFGS: 1718 17:15:43 -3331.370483 6.8227 BFGS: 1719 17:15:43 -3331.371006 6.8604 BFGS: 1720 17:15:43 -3331.371397 6.8901 BFGS: 1721 17:15:43 -3331.371689 6.9005 BFGS: 1722 17:15:43 -3331.371935 6.8956 BFGS: 1723 17:15:43 -3331.372204 6.8807 BFGS: 1724 17:15:44 -3331.372728 6.8556 BFGS: 1725 17:15:44 -3331.373799 6.8188 BFGS: 1726 17:15:44 -3331.376339 6.7668 BFGS: 1727 17:15:44 -3331.382095 6.7081 BFGS: 1728 17:15:45 -3331.395298 6.7031 BFGS: 1729 17:15:45 -3331.421317 6.6413 BFGS: 1730 17:15:45 -3331.461486 6.7602 BFGS: 1731 17:15:45 -3331.500644 6.9851 BFGS: 1732 17:15:45 -3331.520482 7.1446 BFGS: 1733 17:15:45 -3331.525698 7.1734 BFGS: 1734 17:15:46 -3331.527176 7.1506 BFGS: 1735 17:15:46 -3331.528063 7.1262 BFGS: 1736 17:15:46 -3331.528582 7.1130 BFGS: 1737 17:15:46 -3331.528902 7.1132 BFGS: 1738 17:15:46 -3331.529083 7.1219 BFGS: 1739 17:15:46 -3331.529198 7.1371 BFGS: 1740 17:15:47 -3331.529257 7.1493 BFGS: 1741 17:15:47 -3331.529293 7.1616 BFGS: 1742 17:15:47 -3331.529307 7.1661 BFGS: 1743 17:15:47 -3331.529315 7.1707 BFGS: 1744 17:15:47 -3331.529315 7.1705 BFGS: 1745 17:15:47 -3331.529317 7.1697 BFGS: 1746 17:15:48 -3331.529317 7.1693 BFGS: 1747 17:15:48 -3331.529321 7.1683 BFGS: 1748 17:15:48 -3331.529327 7.1671 BFGS: 1749 17:15:48 -3331.529343 7.1653 BFGS: 1750 17:15:48 -3331.529384 7.1625 BFGS: 1751 17:15:48 -3331.529491 7.1580 BFGS: 1752 17:15:48 -3331.529766 7.1504 BFGS: 1753 17:15:49 -3331.530478 7.1373 BFGS: 1754 17:15:49 -3331.532321 7.1145 BFGS: 1755 17:15:49 -3331.537100 7.0740 BFGS: 1756 17:15:49 -3331.549477 7.0000 BFGS: 1757 17:15:49 -3331.581460 6.8615 BFGS: 1758 17:15:49 -3331.663453 6.5945 BFGS: 1759 17:15:50 -3331.868640 6.4643 BFGS: 1760 17:15:50 -3332.356704 6.7783 BFGS: 1761 17:15:50 -3333.361276 6.5136 BFGS: 1762 17:15:50 -3334.877170 4.8468 BFGS: 1763 17:15:50 -3336.125837 2.9182 BFGS: 1764 17:15:51 -3336.558610 1.1680 BFGS: 1765 17:15:51 -3336.625697 0.5219 BFGS: 1766 17:15:51 -3336.631980 0.5004 BFGS: 1767 17:15:51 -3336.633282 0.4951 BFGS: 1768 17:15:51 -3336.633802 0.4836 BFGS: 1769 17:15:52 -3336.634055 0.4741 BFGS: 1770 17:15:52 -3336.634189 0.4670 BFGS: 1771 17:15:52 -3336.634251 0.4639 BFGS: 1772 17:15:52 -3336.634282 0.4614 BFGS: 1773 17:15:53 -3336.634287 0.4615 BFGS: 1774 17:15:53 -3336.634300 0.4624 BFGS: 1775 17:15:53 -3336.634309 0.4628 BFGS: 1776 17:15:53 -3336.634341 0.4637 BFGS: 1777 17:15:53 -3336.634407 0.4645 BFGS: 1778 17:15:54 -3336.634589 0.4653 BFGS: 1779 17:15:54 -3336.635043 0.4650 BFGS: 1780 17:15:54 -3336.636215 0.4607 BFGS: 1781 17:15:54 -3336.639128 0.4477 BFGS: 1782 17:15:55 -3336.645955 0.5291 BFGS: 1783 17:15:55 -3336.659259 0.6093 BFGS: 1784 17:15:55 -3336.678255 0.5827 BFGS: 1785 17:15:55 -3336.692010 0.3615 BFGS: 1786 17:15:56 -3336.695923 0.1138 BFGS: 1787 17:15:56 -3336.696279 0.0943 BFGS: 1788 17:15:56 -3336.696293 0.0941 BFGS: 1789 17:15:56 -3336.696296 0.0932 BFGS: 1790 17:15:56 -3336.696298 0.0934 BFGS: 1791 17:15:57 -3336.696299 0.0929 BFGS: 1792 17:15:57 -3336.696299 0.0929 BFGS: 1793 17:15:57 -3336.696299 0.0929 BFGS: 1794 17:15:57 -3336.696299 0.0929 BFGS: 1795 17:15:57 -3336.696299 0.0929 BFGS: 1796 17:15:58 -3336.696299 0.0931 BFGS: 1797 17:15:58 -3336.696299 0.0934 BFGS: 1798 17:15:58 -3336.696300 0.0938 BFGS: 1799 17:15:58 -3336.696303 0.0946 BFGS: 1800 17:15:58 -3336.696309 0.0959 BFGS: 1801 17:15:59 -3336.696325 0.0979 BFGS: 1802 17:15:59 -3336.696366 0.1007 BFGS: 1803 17:15:59 -3336.696470 0.1091 BFGS: 1804 17:15:59 -3336.696717 0.1186 BFGS: 1805 17:15:59 -3336.697224 0.1202 BFGS: 1806 17:15:59 -3336.697983 0.1084 BFGS: 1807 17:15:59 -3336.698607 0.0617 BFGS: 1808 17:16:00 -3336.698814 0.0195 BFGS: 1809 17:16:00 -3336.698836 0.0164 BFGS: 1810 17:16:00 -3336.698837 0.0162 BFGS: 1811 17:16:00 -3336.698837 0.0162 BFGS: 1812 17:16:00 -3336.698837 0.0163 BFGS: 1813 17:16:00 -3336.698837 0.0164 BFGS: 1814 17:16:00 -3336.698837 0.0165 BFGS: 1815 17:16:01 -3336.698837 0.0165 BFGS: 1816 17:16:01 -3336.698837 0.0166 BFGS: 1817 17:16:01 -3336.698837 0.0166 BFGS: 1818 17:16:01 -3336.698837 0.0168 BFGS: 1819 17:16:01 -3336.698837 0.0169 BFGS: 1820 17:16:02 -3336.698838 0.0170 BFGS: 1821 17:16:02 -3336.698839 0.0170 BFGS: 1822 17:16:02 -3336.698842 0.0165 BFGS: 1823 17:16:02 -3336.698850 0.0147 BFGS: 1824 17:16:03 -3336.698863 0.0155 BFGS: 1825 17:16:03 -3336.698877 0.0112 BFGS: 1826 17:16:03 -3336.698885 0.0041 BFGS: 1827 17:16:03 -3336.698886 0.0007 BFGS: 1828 17:16:03 -3336.698886 0.0001 BFGS: 1829 17:16:04 -3336.698886 0.0000 BFGS: 1830 17:16:04 -3336.698886 0.0000 BFGS: 1831 17:16:04 -3336.698886 0.0000 BFGS: 1832 17:16:04 -3336.698886 0.0000 BFGS: 1833 17:16:04 -3336.698886 0.0000 BFGS: 1834 17:16:05 -3336.698886 0.0000 BFGS: 1835 17:16:05 -3336.698886 0.0000 BFGS: 1836 17:16:05 -3336.698886 0.0000 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